diff --git a/database/Amm.dat b/database/Amm.dat index 1b06f4d3a..c71691248 100644 --- a/database/Amm.dat +++ b/database/Amm.dat @@ -44,7 +44,7 @@ N(+5) NO3- 0 NO3 N(+3) NO2- 0 NO2 N(0) N2 0 N #N(-3) NH4+ 0 NH4 14.0067 -Amm AmmH+ 0 Amm 17.031 +Amm AmmH+ 0 AmmH 17.031 B H3BO3 0 B 10.81 P PO4-3 2 P 30.9738 F F- 0 F 18.9984 diff --git a/database/phreeqc.dat b/database/phreeqc.dat index f925376f1..04fe478e9 100644 --- a/database/phreeqc.dat +++ b/database/phreeqc.dat @@ -44,7 +44,7 @@ N(+5) NO3- 0 N N(+3) NO2- 0 N N(0) N2 0 N N(-3) NH4+ 0 N 14.0067 -#Amm AmmH+ 0 Amm 17.031 +#Amm AmmH+ 0 AmmH 17.031 B H3BO3 0 B 10.81 P PO4-3 2 P 30.9738 F F- 0 F 18.9984 diff --git a/database/phreeqc_rates.dat b/database/phreeqc_rates.dat index 280ee03c8..50a5e0d42 100644 --- a/database/phreeqc_rates.dat +++ b/database/phreeqc_rates.dat @@ -44,7 +44,7 @@ N(+5) NO3- 0 N N(+3) NO2- 0 N N(0) N2 0 N N(-3) NH4+ 0 N 14.0067 -#Amm AmmH+ 0 Amm 17.031 +#Amm AmmH+ 0 AmmH 17.031 B H3BO3 0 B 10.81 P PO4-3 2 P 30.9738 F F- 0 F 18.9984 diff --git a/doc/RELEASE.TXT b/doc/RELEASE.TXT index 3d5ca8e4b..f62a92727 100644 --- a/doc/RELEASE.TXT +++ b/doc/RELEASE.TXT @@ -18,13 +18,13 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@ -dw Dw(25C) dw_T a a2 visc a3 a_v_dif where, - Dw(25C)�Tracer diffusion coefficient for the species at 25 �C, m 2 /s. - dw_T�Temperature dependence for diffusion coefficient. - a�Debye-Huckel ion size. - a2�exponent. - Visc�Viscosity exponent. - a3�Ionic strength exponent. - A_v_dif�Exponent for (viscosity_0/viscosity). + Dw(25C)--Tracer diffusion coefficient for the species at 25 °C, m 2 /s. + dw_T--Temperature dependence for diffusion coefficient. + a--Debye-Hückel ion size. + a2--exponent. + Visc--Viscosity exponent. + a3--Ionic strength exponent. + A_v_dif--Exponent for (viscosity_0/viscosity). The diffusion coefficient is calculated as follows: Dw = Dw(25C) * exp(dw_T / T - dw_T / 298.15) @@ -32,9 +32,9 @@ Version @PHREEQC_VER@: @PHREEQC_DATE@ av = (viscos_0/viscos)a_v_diff ff = av * exp(-a * DH_A * z * I0.5 / (1 + ka)) Dw = Dw * ff - Where T is temperature in Kelvin, DH_B is the Debye-Huckel B parameter, + Where T is temperature in Kelvin, DH_B is the Debye-Hückel B parameter, I is ionic strength, viscos_0 is the viscosity of pure water at T, viscos is - the viscosity of the solution at T, DH_A is the Debye-Huckel A parameter, + the viscosity of the solution at T, DH_A is the Debye-Hückel A parameter, and z is the charge on the species,the viscosity of the solution. See Robinson and Stokes, 2002, Chpt 11 for examples. The Dw and a_v_dif can be set in a USER_ program with @@ -192,11 +192,11 @@ Anthophyllite -12.4 5.70E-04 52 0.4 -13.7 5.00E-06 48 March 25, 2024 ----------------- DATABASES phreeqc.dat, Amm.dat, and pitzer.dat: The calculation of the - specific conductance can now be done with a Debye-H�ckel-Onsager equation + specific conductance can now be done with a Debye-Hückel-Onsager equation that has both the electrophoretic and the relaxation term. (The standard phreeqc calculation uses a simple electrophoretic term only.) For individual ions, the equation can be multiplied with the viscosity ratio of - the solvent and the solution, and the ion-size a in the Debye-H�ckel term + the solvent and the solution, and the ion-size a in the Debye-Hückel term kappa_a can be made a function of the apparent molar volume of the ion. The options are described and used in the databases. The additions extend the applicability of the DHO equation to concentrations in the molar range, @@ -281,7 +281,7 @@ Anthophyllite -12.4 5.70E-04 52 0.4 -13.7 5.00E-06 48 first viscosity parameter was set to 0. Defined -analytical_expression and -gamma for Na2SO4, K2SO4 and MgSO4 and Mg(SO4)2-2 species in - phreeqc.dat and Amm.dat, fitting the activities from pitzer.dat from 0-200 �C, and the solubilities of + phreeqc.dat and Amm.dat, fitting the activities from pitzer.dat from 0-200 °C, and the solubilities of mirabilite/thenardite (Na2SO4), arcanite (K2SO4), and epsomite, hexahydrite, kieserite (MgSO4 and new species Mg(SO4)2-2). The parameters for calculating the apparent volume (-Vm) and the diffusion coefficients (-Dw) of the species were adapted using measured data of density and @@ -308,7 +308,7 @@ Anthophyllite -12.4 5.70E-04 52 0.4 -13.7 5.00E-06 48 where eta is the viscosity of the solution (mPa s), eta0 is viscosity of pure water at the temperature and pressure of the solution, mi is the molality of species i, made dimensionless - by dividing by 1 molal, and zi is the absolute charge number. A is derived from Debye-H�ckel + by dividing by 1 molal, and zi is the absolute charge number. A is derived from Debye-Hückel theory, and fan, B, D and n are coefficients that incorporate volume, ionic strength and temperature effects. @@ -316,8 +316,8 @@ Anthophyllite -12.4 5.70E-04 52 0.4 -13.7 5.00E-06 48 B = b0 + b1 exp(-b2 tC) - where b0, b1, and b2 are coefficients, and tC is the temperature in �C. The temperature is - limited to 200�C. + where b0, b1, and b2 are coefficients, and tC is the temperature in °C. The temperature is + limited to 200 °C. fan = (2 - tan * Van / VCl-) @@ -372,8 +372,8 @@ Anthophyllite -12.4 5.70E-04 52 0.4 -13.7 5.00E-06 48 It will set Dw(TK) = 9.31e-9 * exp(1000 / TK - 1000 / 298.15) * viscos_0_25 / viscos_0_tc and Dw(I) = Dw(TK) * exp(-0.46 * DH_A * |zi| * I 0.5 / (1 + DH_B * I 0.5 * 1e-10 / (1 + I 0.75))), - where viscos_0_25 is the viscosity of pure water at 25 �C, viscos_0_tc is the viscosity of pure - water at the temperature of the solution. DH_A and DH_B are Debye-H�ckel parameters, + where viscos_0_25 is the viscosity of pure water at 25 °C, viscos_0_tc is the viscosity of pure + water at the temperature of the solution. DH_A and DH_B are Debye-Hückel parameters, retrievable with PHREEQC Basic. @@ -384,7 +384,7 @@ Anthophyllite -12.4 5.70E-04 52 0.4 -13.7 5.00E-06 48 The correction is applied when the option is set true in TRANSPORT, item -multi_D: -multi_d true 1e-9 0.3 0.05 1.0 true # multicomponent diffusion - # true/false, default tracer diffusion coefficient (Dw = 1e-9 m2/s) in water at 25 �C (used in + # true/false, default tracer diffusion coefficient (Dw = 1e-9 m2/s) in water at 25 °C (used in case -dw is not defined for a species), porosity (por = 0.3), limiting porosity (0.05) below which diffusion stops, exponent n (1.0) used in calculating the porewater diffusion coefficient Dp = Dw * por^n, true/false: correct Dw for ionic strength (false by default). @@ -793,9 +793,9 @@ DELTA_H_SPECIES("CaHCO3+") Delta H in KJ/mol. If an analytic expression Delta H is at reaction temperature, otherwise Delta H at 25C. -DH_A0(Na+") Debye-Huckel species-specific ion size parameter. +DH_A0(Na+") Debye-Hückel species-specific ion size parameter. -DH_BDOT("Na+") Debye-Huckel species-specific ionic strength coefficient. +DH_BDOT("Na+") Debye-Hückel species-specific ionic strength coefficient. EOL_NOTAB$ Omits the tab that is normally printed after EOL$. @@ -823,8 +823,8 @@ type$ , moles, 1) 0 sorted by 5th argument, 1, sorted by 3rd a March 10, 2021 ------------- PHREEQC: New Basic functions return (1) delta H of species, - (2) delta H of a phase, (3) Debye Huckel a0 (species-specific - ion size), and (4) Debye Huckel bdot (species-specific ion + (2) delta H of a phase, (3) Debye Hückel a0 (species-specific + ion size), and (4) Debye Hückel bdot (species-specific ion strength coefficient). DELTA_H_PHASE("Calcite") Delta H in KJ/mol. If an analytic expression exists, @@ -835,9 +835,9 @@ DELTA_H_SPECIES("CaHCO3+") Delta H in KJ/mol. If an analytic expression exists Delta H is at reaction temperature, otherwise Delta H at 25C. -DH_A0(Na+") Debye-Huckel species-specific ion size parameter. +DH_A0(Na+") Debye-Hückel species-specific ion size parameter. -DH_BDOT("Na+") Debye-Huckel species-specific ionic strength coefficient. +DH_BDOT("Na+") Debye-Hückel species-specific ionic strength coefficient. ------------- March 10, 2021 @@ -857,8 +857,8 @@ DH_BDOT("Na+") Debye-Huckel species-specific ionic strength coefficient. Busenberg (1982) used in pitzer.dat. Modified the -analytical_expression for dolomite in - phreeqc.dat and pitzer.dat, using data at 25�C from Hemingway - and Robie (1994) and 50-175�C from B�n�zeth et al. (2018), GCA + phreeqc.dat and pitzer.dat, using data at 25 °C from Hemingway + and Robie (1994) and 50-175 °C from Bénézeth et al. (2018), GCA 224, 262-275. ------------- @@ -1176,11 +1176,11 @@ Version 3.6.1: January 7, 2020 solution 0: MIX 0; 6 0. -- Thermal diffusion with the stagnant cells will be calculated when - temperatures differ by more than 0.1 oC. Multicomponent diffusion + temperatures differ by more than 0.1 °C. Multicomponent diffusion coefficients decrease with the viscosity of the solution, markedly affecting the results. File ex12b.phr in c:\phreeqc\exmpls compares traditional and multicomponent diffusive transport of heat and solutes - with temperatures changing from 0 to 25 oC. + with temperatures changing from 0 to 25 °C. TRANSPORT -implicit false/true 1 -30 @@ -1804,7 +1804,7 @@ Version 3.4.0: November 9, 2017 (svn 12927) where the first number is the diffusion coeficient at 25 C, and the second number is a damping factor for the temperature correction, as proposed by Smolyakov, according to Anderko and Lencka, - 1997, Ind. Chem. Eng. Res. 36, 1932�1943: + 1997, Ind. Chem. Eng. Res. 36, 1932-1943: Dw(TK) = 9.31e-9 * exp(763 / TK - 763 / 298.15) * TK * 0.89 / (298.15 * viscos). @@ -2052,7 +2052,7 @@ Version 3.3.8: September 13, 2016 (svn 11728) This function identifies all of the kinetic reactants in the current KINETICS definition and returns the sum of moles of all kinetic reactants. Count is number of kinetic - reactants. Name$ contains the kinetic reactant names. Type$ is �kin�. Moles contains the + reactants. Name$ contains the kinetic reactant names. Type$ is "kin". Moles contains the moles of each kinetic reactant. The chemical formula used in the kinetic reaction can be determined by using a reaction name from Name$ as the first argument of the KINETICS_FORMULA$ Basic function. @@ -3263,11 +3263,11 @@ Version 3.0.0: February 1, 2013 reactions, the nonideal gas formulation of Peng and Robinson, and charting. All features of PHREEQC Version 3 are documented in U.S. Geological Survey - Techniques and Methods 6-A43, �Description of input + Techniques and Methods 6-A43, "Description of input and examples for PHREEQC Version 3--A computer program for speciation, batch-reaction, one- dimensional transport, and inverse geochemical - calculations�, available at + calculations", available at http://pubs.usgs.gov/tm/06/a43/. Features not previously documented include Pitzer and SIT aqueous models, CD-MUSIC surface complexation, isotopic @@ -4192,9 +4192,9 @@ Version 2.17.0: February 25, 2010 Changed the calculation of Specific Conductance (SC, uS/cm) to be for the actual temperature of the SOLUTION (in output and in BASIC function SC). - Previous versions calculated SC for 25 oC, whereas the + Previous versions calculated SC for 25 °C, whereas the complexation model is done at the actual temperature. - To obtain SC at 25 oC, use keyword REACTION_TEMPERATURE, + To obtain SC at 25 °C, use keyword REACTION_TEMPERATURE, for example: SOLUTION 1; K 1; Cl 1; -temp 99 @@ -4294,12 +4294,12 @@ Version 2.17.0: February 25, 2010 log(K) of an exchange-half reaction depends on the equivalent fraction on the exchanger: - log(K) = log_k + a_f * (1 - �_i) + log(K) = log_k + a_f * (1 - x_i) where log_k is the log of the equilibrium constant when all the sites are occupied by ion i, a_f is an empirical coefficient, and - �_i is the equivalent fraction of i. + x_i is the equivalent fraction of i. a_f can be defined in EXCHANGE_SPECIES with -gamma after the WATEQ Debye-Hueckel parameters. @@ -4310,7 +4310,7 @@ Version 2.17.0: February 25, 2010 -gamma 4.0 0.075 0.50 The association constant for NaX becomes: - log(K) = -0.5 + 0.50 * (1 - �_Na) + log(K) = -0.5 + 0.50 * (1 - x_Na) -------- svn 3453 @@ -4398,7 +4398,7 @@ Version 2.17.0: February 25, 2010 phi(i) = phi(i,inf) + s(t)I^0.5 + beta(i)I where phi(i,inf) is the apparent molar volume of species i at - infinite dilution, s(t) is the Debije-Huckel limiting slope, beta(i) + infinite dilution, s(t) is the Debije-Hückel limiting slope, beta(i) is an empirical constant, and I is the ionic strength. s(t) is calculated as a function of temperature. Parameterizations of @@ -5497,7 +5497,7 @@ LLNL_AQUEOUS_MODEL_PARAMETERS--New keyword data block Added new keyword to make aqueous model similar to EQ3/6 and Geochemists Workbench when using llnl.dat as the database file. Values - of Debye-Huckel a and b and bdot (ionic strength + of Debye-Hückel a and b and bdot (ionic strength coefficient) are read at fixed temperatures. Linear interpolation occurs between temperatures. @@ -7018,7 +7018,7 @@ Version 2.3: Date: Tue January 2, 2001 Added new keyword to make aqueous model similar to LLNL and Geochemists Workbench when using llnl.dat as the database file. Values - of Debye-Huckel a and b and bdot (ionic strength + of Debye-Hückel a and b and bdot (ionic strength coefficient) are read at fixed temperatures. Linear interpolation occurs between temperatures. diff --git a/mytest/Amm.out b/mytest/Amm.out index 201b9927a..01ba7cc3e 100644 --- a/mytest/Amm.out +++ b/mytest/Amm.out @@ -47,28 +47,28 @@ Initial solution 1. ----------------------------------User print----------------------------------- -Amm, ug/L: 2.5000e+01 +Amm, ug/L: 2.3603e+01 -----------------------------Solution composition------------------------------ Elements Molality Moles - Amm 1.468e-06 1.468e-06 + Amm 1.386e-06 1.386e-06 ----------------------------Description of solution---------------------------- - pH = 8.663 Charge balance + pH = 8.640 Charge balance pe = 4.000 Specific Conductance (µS/cm, 10°C) = 0 Density (g/cm³) = 0.99970 (Iterated) Volume (L) = 1.00030 - Viscosity (mPa s) = 1.30978 + Viscosity (mPa s) = 1.30958 Activity of water = 1.000 - Ionic strength (mol/kgw) = 1.355e-06 + Ionic strength (mol/kgw) = 1.285e-06 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.468e-06 + Total alkalinity (eq/kg) = 1.386e-06 Temperature (°C) = 10.00 - Electrical balance (eq) = -7.016e-16 + Electrical balance (eq) = -1.544e-15 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 7 (14 overall) Total H = 1.110124e+02 @@ -79,25 +79,25 @@ Amm, ug/L: 2.5000e+01 Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.355e-06 1.353e-06 -5.868 -5.869 -0.001 -5.04 - H+ 2.177e-09 2.174e-09 -8.662 -8.663 -0.001 0.00 + OH- 1.285e-06 1.283e-06 -5.891 -5.892 -0.001 -5.04 + H+ 2.296e-09 2.293e-09 -8.639 -8.640 -0.001 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.02 -Amm 1.468e-06 - AmmH+ 1.353e-06 1.351e-06 -5.869 -5.869 -0.001 17.00 - Amm 1.158e-07 1.158e-07 -6.936 -6.936 0.000 23.51 -H(0) 7.833e-29 - H2 3.917e-29 3.917e-29 -28.407 -28.407 0.000 28.63 +Amm 1.386e-06 + AmmH+ 1.282e-06 1.281e-06 -5.892 -5.893 -0.001 17.00 + Amm 1.041e-07 1.041e-07 -6.983 -6.983 0.000 23.51 +H(0) 8.713e-29 + H2 4.356e-29 4.356e-29 -28.361 -28.361 0.000 28.63 O(0) 0.000e+00 - O2 0.000e+00 0.000e+00 -40.663 -40.663 0.000 28.95 + O2 0.000e+00 0.000e+00 -40.756 -40.756 0.000 28.95 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(283 K, 1 atm) - Amm(g) -9.06 -6.94 2.13 Amm - H2(g) -25.35 -28.41 -3.05 H2 + Amm(g) -9.11 -6.98 2.13 Amm + H2(g) -25.31 -28.36 -3.05 H2 H2O(g) -1.91 -0.00 1.91 H2O - O2(g) -37.90 -40.66 -2.77 O2 + O2(g) -37.99 -40.76 -2.77 O2 **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. diff --git a/mytest/Amm_101.sel b/mytest/Amm_101.sel index acedb341c..cfeaeada6 100644 --- a/mytest/Amm_101.sel +++ b/mytest/Amm_101.sel @@ -1,2 +1,2 @@ Mu SC - 0.000001354765 0.2703174476 + 0.000001284536 0.2563604097 diff --git a/mytest/NH4_2_SO4.out b/mytest/NH4_2_SO4.out index de3ab6050..f18e3def3 100644 --- a/mytest/NH4_2_SO4.out +++ b/mytest/NH4_2_SO4.out @@ -368,7 +368,7 @@ Initial solution 5. Activity of water = 0.986 Ionic strength (mol/kgw) = 6.437e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.950e-15 + Total alkalinity (eq/kg) = 2.912e-15 Temperature (°C) = 20.00 Electrical balance (eq) = -1.254e-11 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -429,9 +429,9 @@ Initial solution 6. Activity of water = 0.983 Ionic strength (mol/kgw) = 7.875e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.142e-16 + Total alkalinity (eq/kg) = 3.637e-17 Temperature (°C) = 20.00 - Electrical balance (eq) = -7.727e-14 + Electrical balance (eq) = -7.710e-14 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 Iterations = 7 (145 overall) Total H = 1.118091e+02 @@ -490,7 +490,7 @@ Initial solution 7. Activity of water = 0.980 Ionic strength (mol/kgw) = 9.273e-01 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.865e-14 + Total alkalinity (eq/kg) = 2.853e-14 Temperature (°C) = 20.00 Electrical balance (eq) = -1.060e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -551,7 +551,7 @@ Initial solution 8. Activity of water = 0.976 Ionic strength (mol/kgw) = 1.067e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 6.032e-14 + Total alkalinity (eq/kg) = 6.031e-14 Temperature (°C) = 20.00 Electrical balance (eq) = -1.938e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -612,7 +612,7 @@ Initial solution 9. Activity of water = 0.973 Ionic strength (mol/kgw) = 1.204e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 9.099e-14 + Total alkalinity (eq/kg) = 9.115e-14 Temperature (°C) = 20.00 Electrical balance (eq) = -2.076e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -734,7 +734,7 @@ Initial solution 11. Activity of water = 0.966 Ionic strength (mol/kgw) = 1.477e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 1.118e-13 + Total alkalinity (eq/kg) = 1.115e-13 Temperature (°C) = 20.00 Electrical balance (eq) = -7.881e-10 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 @@ -795,7 +795,7 @@ Initial solution 12. Activity of water = 0.959 Ionic strength (mol/kgw) = 1.750e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 7.146e-14 + Total alkalinity (eq/kg) = 7.057e-14 Temperature (°C) = 20.00 Electrical balance (eq) = 7.397e-11 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 @@ -856,7 +856,7 @@ Initial solution 13. Activity of water = 0.951 Ionic strength (mol/kgw) = 2.023e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.422e-14 + Total alkalinity (eq/kg) = 2.440e-14 Temperature (°C) = 20.00 Electrical balance (eq) = 8.476e-11 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 @@ -917,7 +917,7 @@ Initial solution 14. Activity of water = 0.944 Ionic strength (mol/kgw) = 2.300e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.831e-15 + Total alkalinity (eq/kg) = 4.603e-15 Temperature (°C) = 20.00 Electrical balance (eq) = 6.549e-12 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.00 @@ -978,11 +978,11 @@ Initial solution 15. Activity of water = 0.936 Ionic strength (mol/kgw) = 2.580e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 9.624e-16 + Total alkalinity (eq/kg) = -2.735e-16 Temperature (°C) = 20.00 Electrical balance (eq) = -2.324e-12 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 (592 overall) + Iterations = 7 (593 overall) Total H = 1.143386e+02 Total O = 6.215861e+01 @@ -1039,11 +1039,11 @@ Initial solution 16. Activity of water = 0.927 Ionic strength (mol/kgw) = 2.865e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = -2.576e-16 + Total alkalinity (eq/kg) = -2.396e-16 Temperature (°C) = 20.00 - Electrical balance (eq) = -4.264e-13 + Electrical balance (eq) = -4.260e-13 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 (655 overall) + Iterations = 7 (656 overall) Total H = 1.147990e+02 Total O = 6.307933e+01 @@ -1100,11 +1100,11 @@ Initial solution 17. Activity of water = 0.919 Ionic strength (mol/kgw) = 3.157e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 2.654e-14 + Total alkalinity (eq/kg) = 2.518e-14 Temperature (°C) = 20.00 Electrical balance (eq) = -6.581e-09 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 7 (721 overall) + Iterations = 7 (729 overall) Total H = 1.152842e+02 Total O = 6.404970e+01 @@ -1161,11 +1161,11 @@ Initial solution 18. Activity of water = 0.910 Ionic strength (mol/kgw) = 3.455e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 3.244e-14 + Total alkalinity (eq/kg) = 3.258e-14 Temperature (°C) = 20.00 Electrical balance (eq) = -1.143e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 8 (803 overall) + Iterations = 8 (811 overall) Total H = 1.157935e+02 Total O = 6.506829e+01 @@ -1222,11 +1222,11 @@ Initial solution 19. Activity of water = 0.900 Ionic strength (mol/kgw) = 3.764e+00 Mass of water (kg) = 1.000e+00 - Total alkalinity (eq/kg) = 8.207e-14 + Total alkalinity (eq/kg) = 8.324e-14 Temperature (°C) = 20.00 Electrical balance (eq) = -2.319e-08 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.00 - Iterations = 9 (892 overall) + Iterations = 9 (909 overall) Total H = 1.163316e+02 Total O = 6.614464e+01 diff --git a/mytest/NH4_2_SO4_101.sel b/mytest/NH4_2_SO4_101.sel index 727301c13..cd03fac08 100644 --- a/mytest/NH4_2_SO4_101.sel +++ b/mytest/NH4_2_SO4_101.sel @@ -1,20 +1,20 @@ Mu SC - 0.097971671804 8076.9404286867 - 0.184504431859 15175.2652926782 - 0.345808117104 28607.6640751612 - 0.498257279981 41485.2479171334 - 0.643659196819 53854.8850997277 - 0.787511032828 66118.9520782064 - 0.927272834233 78018.9897446217 - 1.067175184753 89886.9342189873 - 1.204339522416 101458.1525190728 - 1.340902702438 112898.8079974088 - 1.477200753404 124225.2895303084 - 1.750099086458 146589.9447256997 - 2.023354654425 168520.0663604432 - 2.300099332861 190217.3859001208 - 2.580134694284 211615.6824333729 - 2.864716964223 232756.9879409322 - 3.156599286348 253773.1801045684 - 3.455436189133 274547.4129601006 - 3.764045274539 295158.0456424591 + 0.097971671830 8076.9404308667 + 0.184504431861 15175.2652928172 + 0.345808117162 28607.6640800780 + 0.498257279987 41485.2479176715 + 0.643659196858 53854.8851030416 + 0.787511032992 66118.9520922305 + 0.927272834248 78018.9897459097 + 1.067175184803 89886.9342232211 + 1.204339522557 101458.1525308912 + 1.340902702454 112898.8079987381 + 1.477200753446 124225.2895337336 + 1.750099086680 146589.9447436855 + 2.023354654496 168520.0663660753 + 2.300099333160 190217.3859232453 + 2.580134694396 211615.6824417576 + 2.864716964632 232756.9879708852 + 3.156599253950 253773.1778108295 + 3.455436189750 274547.4130022012 + 3.764045232277 295158.0428815006 diff --git a/mytest/densities.out b/mytest/densities.out index 90528674b..13ecb0b2f 100644 --- a/mytest/densities.out +++ b/mytest/densities.out @@ -125,7 +125,7 @@ Initial solution 1. Elements Molality Moles Alkalinity 2.449e-02 2.449e-02 - Amm 2.565e-03 2.565e-03 + Amm 2.422e-03 2.422e-03 Ca 2.900e-03 2.900e-03 Cl 2.124e-03 2.124e-03 F 1.431e-05 1.431e-05 @@ -142,20 +142,20 @@ Initial solution 1. pH = 7.600 pe = 4.000 - Specific Conductance (µS/cm, 10°C) = 1519 + Specific Conductance (µS/cm, 10°C) = 1513 Density (g/cm³) = 1.00123 Volume (L) = 1.00095 Viscosity (mPa s) = 1.30288 Activity of water = 0.999 - Ionic strength (mol/kgw) = 3.022e-02 + Ionic strength (mol/kgw) = 3.015e-02 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 2.559e-02 Total CO2 (mol/kg) = 2.559e-02 Temperature (°C) = 10.50 - Electrical balance (eq) = -4.097e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -8.41 + Electrical balance (eq) = -4.240e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -8.73 Iterations = 11 - Total H = 1.110415e+02 + Total H = 1.110414e+02 Total O = 5.558611e+01 ----------------------------Distribution of species---------------------------- @@ -163,180 +163,180 @@ Initial solution 1. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 1.445e-07 1.223e-07 -6.840 -6.912 -0.072 -4.82 + OH- 1.444e-07 1.223e-07 -6.840 -6.912 -0.072 -4.82 H+ 2.866e-08 2.512e-08 -7.543 -7.600 -0.057 0.00 H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Amm 2.565e-03 - AmmH+ 2.546e-03 2.138e-03 -2.594 -2.670 -0.076 17.25 - Amm 1.638e-05 1.649e-05 -4.786 -4.783 0.003 23.55 - AmmHSO4- 3.388e-06 2.913e-06 -5.470 -5.536 -0.066 -11.60 +Amm 2.422e-03 + AmmH+ 2.403e-03 2.019e-03 -2.619 -2.695 -0.076 17.25 + Amm 1.547e-05 1.557e-05 -4.811 -4.808 0.003 23.55 + AmmHSO4- 3.202e-06 2.753e-06 -5.495 -5.560 -0.066 -11.61 C(4) 2.559e-02 HCO3- 2.340e-02 2.009e-02 -1.631 -1.697 -0.066 23.09 CO2 1.445e-03 1.451e-03 -2.840 -2.838 0.002 33.69 - MgHCO3+ 3.921e-04 3.333e-04 -3.407 -3.477 -0.071 5.02 - NaHCO3 7.215e-05 7.316e-05 -4.142 -4.136 0.006 31.85 - CaHCO3+ 6.773e-05 5.837e-05 -4.169 -4.234 -0.065 122.01 - CaCO3 5.300e-05 5.337e-05 -4.276 -4.273 0.003 -14.65 - FeHCO3+ 5.067e-05 4.320e-05 -4.295 -4.365 -0.069 (0) - CO3-2 4.858e-05 2.638e-05 -4.314 -4.579 -0.265 -5.62 - MgCO3 2.957e-05 2.978e-05 -4.529 -4.526 0.003 -17.07 + MgHCO3+ 3.923e-04 3.335e-04 -3.406 -3.477 -0.071 5.02 + NaHCO3 7.217e-05 7.318e-05 -4.142 -4.136 0.006 31.85 + CaHCO3+ 6.777e-05 5.841e-05 -4.169 -4.234 -0.065 122.01 + CaCO3 5.304e-05 5.341e-05 -4.275 -4.272 0.003 -14.65 + FeHCO3+ 5.068e-05 4.321e-05 -4.295 -4.364 -0.069 (0) + CO3-2 4.856e-05 2.638e-05 -4.314 -4.579 -0.265 -5.62 + MgCO3 2.959e-05 2.979e-05 -4.529 -4.526 0.003 -17.07 FeCO3 1.352e-05 1.361e-05 -4.869 -4.866 0.003 (0) - MnHCO3+ 7.990e-06 6.840e-06 -5.097 -5.165 -0.067 (0) - MnCO3 7.951e-06 8.007e-06 -5.100 -5.097 0.003 (0) - KHCO3 4.902e-06 4.905e-06 -5.310 -5.309 0.000 40.92 - (CO2)2 2.281e-08 2.297e-08 -7.642 -7.639 0.003 67.38 + MnHCO3+ 7.991e-06 6.842e-06 -5.097 -5.165 -0.067 (0) + MnCO3 7.953e-06 8.009e-06 -5.099 -5.096 0.003 (0) + KHCO3 4.903e-06 4.907e-06 -5.310 -5.309 0.000 40.92 + (CO2)2 2.282e-08 2.297e-08 -7.642 -7.639 0.003 67.38 Ca 2.900e-03 Ca+2 2.716e-03 1.476e-03 -2.566 -2.831 -0.265 -18.07 - CaHCO3+ 6.773e-05 5.837e-05 -4.169 -4.234 -0.065 122.01 - CaCO3 5.300e-05 5.337e-05 -4.276 -4.273 0.003 -14.65 - CaSO4 3.597e-05 3.622e-05 -4.444 -4.441 0.003 6.82 - CaHPO4 2.493e-05 2.511e-05 -4.603 -4.600 0.003 (0) - CaPO4- 2.067e-06 1.774e-06 -5.685 -5.751 -0.066 (0) - CaH2PO4+ 5.963e-07 5.119e-07 -6.225 -6.291 -0.066 (0) - CaOH+ 1.143e-08 9.742e-09 -7.942 -8.011 -0.069 (0) - CaHSO4+ 5.846e-12 4.984e-12 -11.233 -11.302 -0.069 (0) + CaHCO3+ 6.777e-05 5.841e-05 -4.169 -4.234 -0.065 122.01 + CaCO3 5.304e-05 5.341e-05 -4.275 -4.272 0.003 -14.65 + CaSO4 3.601e-05 3.627e-05 -4.444 -4.441 0.003 6.82 + CaHPO4 2.495e-05 2.512e-05 -4.603 -4.600 0.003 (0) + CaPO4- 2.068e-06 1.775e-06 -5.684 -5.751 -0.066 (0) + CaH2PO4+ 5.966e-07 5.122e-07 -6.224 -6.291 -0.066 (0) + CaOH+ 1.143e-08 9.747e-09 -7.942 -8.011 -0.069 (0) + CaHSO4+ 5.853e-12 4.991e-12 -11.233 -11.302 -0.069 (0) Cl 2.124e-03 - Cl- 2.124e-03 1.802e-03 -2.673 -2.744 -0.071 17.52 - FeCl+ 6.276e-08 5.351e-08 -7.202 -7.272 -0.069 (0) - MnCl+ 3.277e-08 2.806e-08 -7.484 -7.552 -0.067 -7.82 - MnCl2 2.192e-11 2.207e-11 -10.659 -10.656 0.003 108.27 - HCl 1.657e-11 1.706e-11 -10.781 -10.768 0.013 (0) + Cl- 2.124e-03 1.803e-03 -2.673 -2.744 -0.071 17.52 + FeCl+ 6.277e-08 5.352e-08 -7.202 -7.271 -0.069 (0) + MnCl+ 3.278e-08 2.806e-08 -7.484 -7.552 -0.067 -7.82 + MnCl2 2.193e-11 2.208e-11 -10.659 -10.656 0.003 108.27 + HCl 1.657e-11 1.707e-11 -10.781 -10.768 0.013 (0) MnCl3- 1.280e-14 1.096e-14 -13.893 -13.960 -0.067 44.02 - FeCl+2 5.569e-16 2.992e-16 -15.254 -15.524 -0.270 (0) - FeCl2+ 4.561e-18 3.904e-18 -17.341 -17.408 -0.067 (0) - FeCl3 6.988e-22 7.037e-22 -21.156 -21.153 0.003 (0) + FeCl+2 5.568e-16 2.992e-16 -15.254 -15.524 -0.270 (0) + FeCl2+ 4.562e-18 3.906e-18 -17.341 -17.408 -0.067 (0) + FeCl3 6.993e-22 7.042e-22 -21.155 -21.152 0.003 (0) F 1.431e-05 F- 1.329e-05 1.125e-05 -4.876 -4.949 -0.072 -1.54 - MgF+ 9.772e-07 8.337e-07 -6.010 -6.079 -0.069 -10.52 - NaF 4.146e-08 4.175e-08 -7.382 -7.379 0.003 6.58 - FeF+ 2.839e-09 2.420e-09 -8.547 -8.616 -0.069 (0) - MnF+ 3.475e-10 2.975e-10 -9.459 -9.527 -0.067 (0) - HF 3.269e-10 3.292e-10 -9.486 -9.483 0.003 11.67 - FeF+2 2.344e-13 1.259e-13 -12.630 -12.900 -0.270 (0) - FeF2+ 5.495e-14 4.705e-14 -13.260 -13.327 -0.067 (0) + MgF+ 9.776e-07 8.341e-07 -6.010 -6.079 -0.069 -10.52 + NaF 4.148e-08 4.177e-08 -7.382 -7.379 0.003 6.58 + FeF+ 2.839e-09 2.421e-09 -8.547 -8.616 -0.069 (0) + MnF+ 3.475e-10 2.975e-10 -9.459 -9.526 -0.067 (0) + HF 3.270e-10 3.292e-10 -9.485 -9.482 0.003 11.67 + FeF+2 2.343e-13 1.259e-13 -12.630 -12.900 -0.270 (0) + FeF2+ 5.497e-14 4.706e-14 -13.260 -13.327 -0.067 (0) HF2- 1.450e-14 1.236e-14 -13.839 -13.908 -0.069 21.25 - FeF3 7.912e-16 7.967e-16 -15.102 -15.099 0.003 (0) - SiF6-2 5.287e-33 2.840e-33 -32.277 -32.547 -0.270 41.71 + FeF3 7.916e-16 7.971e-16 -15.102 -15.098 0.003 (0) + SiF6-2 5.288e-33 2.842e-33 -32.277 -32.546 -0.270 41.71 Fe(2) 1.075e-04 - FeHCO3+ 5.067e-05 4.320e-05 -4.295 -4.365 -0.069 (0) - Fe+2 3.900e-05 2.151e-05 -4.409 -4.667 -0.258 -22.92 + FeHCO3+ 5.068e-05 4.321e-05 -4.295 -4.364 -0.069 (0) + Fe+2 3.899e-05 2.151e-05 -4.409 -4.667 -0.258 -22.92 FeCO3 1.352e-05 1.361e-05 -4.869 -4.866 0.003 (0) - FeHPO4 3.508e-06 3.532e-06 -5.455 -5.452 0.003 (0) - FeSO4 4.447e-07 4.479e-07 -6.352 -6.349 0.003 38.08 - FeH2PO4+ 2.283e-07 1.960e-07 -6.642 -6.708 -0.066 (0) - FeOH+ 1.012e-07 8.663e-08 -6.995 -7.062 -0.067 (0) - FeCl+ 6.276e-08 5.351e-08 -7.202 -7.272 -0.069 (0) - FeF+ 2.839e-09 2.420e-09 -8.547 -8.616 -0.069 (0) - Fe(OH)2 7.737e-12 7.791e-12 -11.111 -11.108 0.003 (0) - FeHSO4+ 8.521e-14 7.265e-14 -13.070 -13.139 -0.069 (0) - Fe(OH)3- 1.158e-14 9.914e-15 -13.936 -14.004 -0.067 (0) + FeHPO4 3.509e-06 3.533e-06 -5.455 -5.452 0.003 (0) + FeSO4 4.452e-07 4.483e-07 -6.351 -6.348 0.003 38.08 + FeH2PO4+ 2.283e-07 1.960e-07 -6.641 -6.708 -0.066 (0) + FeOH+ 1.012e-07 8.664e-08 -6.995 -7.062 -0.067 (0) + FeCl+ 6.277e-08 5.352e-08 -7.202 -7.271 -0.069 (0) + FeF+ 2.839e-09 2.421e-09 -8.547 -8.616 -0.069 (0) + Fe(OH)2 7.738e-12 7.792e-12 -11.111 -11.108 0.003 (0) + FeHSO4+ 8.528e-14 7.272e-14 -13.069 -13.138 -0.069 (0) + Fe(OH)3- 1.158e-14 9.915e-15 -13.936 -14.004 -0.067 (0) Fe(3) 2.651e-05 Fe(OH)3 1.806e-05 1.818e-05 -4.743 -4.740 0.003 (0) - Fe(OH)2+ 8.031e-06 6.894e-06 -5.095 -5.162 -0.066 (0) + Fe(OH)2+ 8.031e-06 6.895e-06 -5.095 -5.161 -0.066 (0) Fe(OH)4- 4.165e-07 3.575e-07 -6.380 -6.447 -0.066 (0) - FeOH+2 1.737e-09 9.330e-10 -8.760 -9.030 -0.270 (0) - FeF+2 2.344e-13 1.259e-13 -12.630 -12.900 -0.270 (0) - FeH2PO4+2 8.030e-14 4.360e-14 -13.095 -13.361 -0.265 (0) - FeHPO4+ 7.031e-14 6.019e-14 -13.153 -13.220 -0.067 (0) - FeF2+ 5.495e-14 4.705e-14 -13.260 -13.327 -0.067 (0) - Fe+3 2.924e-14 8.910e-15 -13.534 -14.050 -0.516 (0) - FeSO4+ 1.260e-14 1.079e-14 -13.900 -13.967 -0.067 (0) - FeF3 7.912e-16 7.967e-16 -15.102 -15.099 0.003 (0) - Fe2(OH)2+4 5.644e-16 4.398e-17 -15.248 -16.357 -1.108 (0) - FeCl+2 5.569e-16 2.992e-16 -15.254 -15.524 -0.270 (0) - Fe(SO4)2- 4.036e-17 3.441e-17 -16.394 -16.463 -0.069 (0) - Fe3(OH)4+5 1.394e-17 2.585e-19 -16.856 -18.588 -1.732 (0) - FeCl2+ 4.561e-18 3.904e-18 -17.341 -17.408 -0.067 (0) - FeHSO4+2 1.431e-21 7.560e-22 -20.844 -21.121 -0.277 (0) - FeCl3 6.988e-22 7.037e-22 -21.156 -21.153 0.003 (0) + FeOH+2 1.736e-09 9.331e-10 -8.760 -9.030 -0.270 (0) + FeF+2 2.343e-13 1.259e-13 -12.630 -12.900 -0.270 (0) + FeH2PO4+2 8.027e-14 4.361e-14 -13.095 -13.360 -0.265 (0) + FeHPO4+ 7.032e-14 6.021e-14 -13.153 -13.220 -0.067 (0) + FeF2+ 5.497e-14 4.706e-14 -13.260 -13.327 -0.067 (0) + Fe+3 2.922e-14 8.911e-15 -13.534 -14.050 -0.516 (0) + FeSO4+ 1.261e-14 1.080e-14 -13.899 -13.967 -0.067 (0) + FeF3 7.916e-16 7.971e-16 -15.102 -15.098 0.003 (0) + Fe2(OH)2+4 5.632e-16 4.399e-17 -15.249 -16.357 -1.107 (0) + FeCl+2 5.568e-16 2.992e-16 -15.254 -15.524 -0.270 (0) + Fe(SO4)2- 4.042e-17 3.447e-17 -16.393 -16.463 -0.069 (0) + Fe3(OH)4+5 1.389e-17 2.586e-19 -16.857 -18.587 -1.730 (0) + FeCl2+ 4.562e-18 3.906e-18 -17.341 -17.408 -0.067 (0) + FeHSO4+2 1.431e-21 7.567e-22 -20.844 -21.121 -0.277 (0) + FeCl3 6.993e-22 7.042e-22 -21.155 -21.152 0.003 (0) H(0) 1.033e-26 H2 5.163e-27 5.199e-27 -26.287 -26.284 0.003 28.62 K 8.329e-04 - K+ 8.261e-04 7.002e-04 -3.083 -3.155 -0.072 8.53 - KHCO3 4.902e-06 4.905e-06 -5.310 -5.309 0.000 40.92 - KSO4- 1.827e-06 1.589e-06 -5.738 -5.799 -0.061 12.52 - KHPO4- 6.562e-08 5.633e-08 -7.183 -7.249 -0.066 39.50 + K+ 8.261e-04 7.003e-04 -3.083 -3.155 -0.072 8.53 + KHCO3 4.903e-06 4.907e-06 -5.310 -5.309 0.000 40.92 + KSO4- 1.829e-06 1.591e-06 -5.738 -5.798 -0.061 12.52 + KHPO4- 6.562e-08 5.634e-08 -7.183 -7.249 -0.066 39.50 Mg 3.178e-03 - Mg+2 2.677e-03 1.478e-03 -2.572 -2.830 -0.258 -20.91 - MgHCO3+ 3.921e-04 3.333e-04 -3.407 -3.477 -0.071 5.02 - MgSO4 4.056e-05 4.113e-05 -4.392 -4.386 0.006 -14.22 - MgHPO4 3.377e-05 3.400e-05 -4.472 -4.469 0.003 (0) - MgCO3 2.957e-05 2.978e-05 -4.529 -4.526 0.003 -17.07 - MgPO4- 2.793e-06 2.397e-06 -5.554 -5.620 -0.066 (0) - MgF+ 9.772e-07 8.337e-07 -6.010 -6.079 -0.069 -10.52 - MgH2PO4+ 7.606e-07 6.529e-07 -6.119 -6.185 -0.066 (0) - MgOH+ 6.236e-08 5.390e-08 -7.205 -7.268 -0.063 (0) - Mg(SO4)2-2 4.913e-08 2.785e-08 -7.309 -7.555 -0.247 9.77 + Mg+2 2.677e-03 1.479e-03 -2.572 -2.830 -0.258 -20.91 + MgHCO3+ 3.923e-04 3.335e-04 -3.406 -3.477 -0.071 5.02 + MgSO4 4.061e-05 4.118e-05 -4.391 -4.385 0.006 -14.22 + MgHPO4 3.378e-05 3.402e-05 -4.471 -4.468 0.003 (0) + MgCO3 2.959e-05 2.979e-05 -4.529 -4.526 0.003 -17.07 + MgPO4- 2.794e-06 2.399e-06 -5.554 -5.620 -0.066 (0) + MgF+ 9.776e-07 8.341e-07 -6.010 -6.079 -0.069 -10.52 + MgH2PO4+ 7.609e-07 6.532e-07 -6.119 -6.185 -0.066 (0) + MgOH+ 6.238e-08 5.392e-08 -7.205 -7.268 -0.063 (0) + Mg(SO4)2-2 4.921e-08 2.791e-08 -7.308 -7.554 -0.246 9.76 Mn(2) 2.298e-05 - MnHCO3+ 7.990e-06 6.840e-06 -5.097 -5.165 -0.067 (0) - MnCO3 7.951e-06 8.007e-06 -5.100 -5.097 0.003 (0) - Mn+2 6.929e-06 3.821e-06 -5.159 -5.418 -0.258 -19.56 - MnSO4 7.807e-08 7.861e-08 -7.108 -7.105 0.003 30.61 - MnCl+ 3.277e-08 2.806e-08 -7.484 -7.552 -0.067 -7.82 - MnOH+ 1.318e-09 1.128e-09 -8.880 -8.948 -0.067 (0) - MnF+ 3.475e-10 2.975e-10 -9.459 -9.527 -0.067 (0) - MnCl2 2.192e-11 2.207e-11 -10.659 -10.656 0.003 108.27 + MnHCO3+ 7.991e-06 6.842e-06 -5.097 -5.165 -0.067 (0) + MnCO3 7.953e-06 8.009e-06 -5.099 -5.096 0.003 (0) + Mn+2 6.926e-06 3.821e-06 -5.160 -5.418 -0.258 -19.57 + MnSO4 7.814e-08 7.868e-08 -7.107 -7.104 0.003 30.61 + MnCl+ 3.278e-08 2.806e-08 -7.484 -7.552 -0.067 -7.82 + MnOH+ 1.317e-09 1.128e-09 -8.880 -8.948 -0.067 (0) + MnF+ 3.475e-10 2.975e-10 -9.459 -9.526 -0.067 (0) + MnCl2 2.193e-11 2.208e-11 -10.659 -10.656 0.003 108.27 MnCl3- 1.280e-14 1.096e-14 -13.893 -13.960 -0.067 44.02 - Mn(OH)3- 4.453e-18 3.812e-18 -17.351 -17.419 -0.067 (0) -Mn(3) 4.184e-28 - Mn+3 4.184e-28 1.275e-28 -27.378 -27.895 -0.516 (0) + Mn(OH)3- 4.453e-18 3.813e-18 -17.351 -17.419 -0.067 (0) +Mn(3) 4.180e-28 + Mn+3 4.180e-28 1.275e-28 -27.379 -27.894 -0.516 (0) Na 7.628e-03 - Na+ 7.539e-03 6.448e-03 -2.123 -2.191 -0.068 -2.23 - NaHCO3 7.215e-05 7.316e-05 -4.142 -4.136 0.006 31.85 - NaSO4- 1.624e-05 1.395e-05 -4.789 -4.855 -0.066 -14.14 - NaHPO4- 6.043e-07 5.187e-07 -6.219 -6.285 -0.066 35.63 - NaF 4.146e-08 4.175e-08 -7.382 -7.379 0.003 6.58 - NaOH 7.833e-20 7.888e-20 -19.106 -19.103 0.003 (0) + Na+ 7.539e-03 6.449e-03 -2.123 -2.190 -0.068 -2.23 + NaHCO3 7.217e-05 7.318e-05 -4.142 -4.136 0.006 31.85 + NaSO4- 1.625e-05 1.396e-05 -4.789 -4.855 -0.066 -14.15 + NaHPO4- 6.044e-07 5.189e-07 -6.219 -6.285 -0.066 35.63 + NaF 4.148e-08 4.177e-08 -7.382 -7.379 0.003 6.58 + NaOH 7.834e-20 7.889e-20 -19.106 -19.103 0.003 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -44.734 -44.731 0.003 29.01 P 1.673e-04 - HPO4-2 7.681e-05 4.126e-05 -4.115 -4.385 -0.270 7.47 - MgHPO4 3.377e-05 3.400e-05 -4.472 -4.469 0.003 (0) - CaHPO4 2.493e-05 2.511e-05 -4.603 -4.600 0.003 (0) + HPO4-2 7.677e-05 4.126e-05 -4.115 -4.384 -0.270 7.47 + MgHPO4 3.378e-05 3.402e-05 -4.471 -4.468 0.003 (0) + CaHPO4 2.495e-05 2.512e-05 -4.603 -4.600 0.003 (0) H2PO4- 2.118e-05 1.818e-05 -4.674 -4.740 -0.066 33.65 - FeHPO4 3.508e-06 3.532e-06 -5.455 -5.452 0.003 (0) - MgPO4- 2.793e-06 2.397e-06 -5.554 -5.620 -0.066 (0) - CaPO4- 2.067e-06 1.774e-06 -5.685 -5.751 -0.066 (0) - MgH2PO4+ 7.606e-07 6.529e-07 -6.119 -6.185 -0.066 (0) - NaHPO4- 6.043e-07 5.187e-07 -6.219 -6.285 -0.066 35.63 - CaH2PO4+ 5.963e-07 5.119e-07 -6.225 -6.291 -0.066 (0) - FeH2PO4+ 2.283e-07 1.960e-07 -6.642 -6.708 -0.066 (0) - KHPO4- 6.562e-08 5.633e-08 -7.183 -7.249 -0.066 39.50 - PO4-3 2.358e-09 5.460e-10 -8.627 -9.263 -0.635 -21.07 - H3PO4 5.567e-11 5.606e-11 -10.254 -10.251 0.003 46.42 - FeH2PO4+2 8.030e-14 4.360e-14 -13.095 -13.361 -0.265 (0) - FeHPO4+ 7.031e-14 6.019e-14 -13.153 -13.220 -0.067 (0) + FeHPO4 3.509e-06 3.533e-06 -5.455 -5.452 0.003 (0) + MgPO4- 2.794e-06 2.399e-06 -5.554 -5.620 -0.066 (0) + CaPO4- 2.068e-06 1.775e-06 -5.684 -5.751 -0.066 (0) + MgH2PO4+ 7.609e-07 6.532e-07 -6.119 -6.185 -0.066 (0) + NaHPO4- 6.044e-07 5.189e-07 -6.219 -6.285 -0.066 35.63 + CaH2PO4+ 5.966e-07 5.122e-07 -6.224 -6.291 -0.066 (0) + FeH2PO4+ 2.283e-07 1.960e-07 -6.641 -6.708 -0.066 (0) + KHPO4- 6.562e-08 5.634e-08 -7.183 -7.249 -0.066 39.50 + PO4-3 2.355e-09 5.461e-10 -8.628 -9.263 -0.635 -21.07 + H3PO4 5.568e-11 5.607e-11 -10.254 -10.251 0.003 46.42 + FeH2PO4+2 8.027e-14 4.361e-14 -13.095 -13.360 -0.265 (0) + FeHPO4+ 7.032e-14 6.021e-14 -13.153 -13.220 -0.067 (0) S(6) 3.875e-04 - SO4-2 2.889e-04 1.547e-04 -3.539 -3.810 -0.271 17.54 - MgSO4 4.056e-05 4.113e-05 -4.392 -4.386 0.006 -14.22 - CaSO4 3.597e-05 3.622e-05 -4.444 -4.441 0.003 6.82 - NaSO4- 1.624e-05 1.395e-05 -4.789 -4.855 -0.066 -14.14 - AmmHSO4- 3.388e-06 2.913e-06 -5.470 -5.536 -0.066 -11.60 - KSO4- 1.827e-06 1.589e-06 -5.738 -5.799 -0.061 12.52 - FeSO4 4.447e-07 4.479e-07 -6.352 -6.349 0.003 38.08 - MnSO4 7.807e-08 7.861e-08 -7.108 -7.105 0.003 30.61 - Mg(SO4)2-2 4.913e-08 2.785e-08 -7.309 -7.555 -0.247 9.77 - HSO4- 3.295e-10 2.809e-10 -9.482 -9.551 -0.069 39.07 - CaHSO4+ 5.846e-12 4.984e-12 -11.233 -11.302 -0.069 (0) - FeHSO4+ 8.521e-14 7.265e-14 -13.070 -13.139 -0.069 (0) - FeSO4+ 1.260e-14 1.079e-14 -13.900 -13.967 -0.067 (0) - Fe(SO4)2- 4.036e-17 3.441e-17 -16.394 -16.463 -0.069 (0) - FeHSO4+2 1.431e-21 7.560e-22 -20.844 -21.121 -0.277 (0) + SO4-2 2.889e-04 1.549e-04 -3.539 -3.810 -0.271 17.54 + MgSO4 4.061e-05 4.118e-05 -4.391 -4.385 0.006 -14.22 + CaSO4 3.601e-05 3.627e-05 -4.444 -4.441 0.003 6.82 + NaSO4- 1.625e-05 1.396e-05 -4.789 -4.855 -0.066 -14.15 + AmmHSO4- 3.202e-06 2.753e-06 -5.495 -5.560 -0.066 -11.61 + KSO4- 1.829e-06 1.591e-06 -5.738 -5.798 -0.061 12.52 + FeSO4 4.452e-07 4.483e-07 -6.351 -6.348 0.003 38.08 + MnSO4 7.814e-08 7.868e-08 -7.107 -7.104 0.003 30.61 + Mg(SO4)2-2 4.921e-08 2.791e-08 -7.308 -7.554 -0.246 9.76 + HSO4- 3.298e-10 2.812e-10 -9.482 -9.551 -0.069 39.07 + CaHSO4+ 5.853e-12 4.991e-12 -11.233 -11.302 -0.069 (0) + FeHSO4+ 8.528e-14 7.272e-14 -13.069 -13.138 -0.069 (0) + FeSO4+ 1.261e-14 1.080e-14 -13.899 -13.967 -0.067 (0) + Fe(SO4)2- 4.042e-17 3.447e-17 -16.393 -16.463 -0.069 (0) + FeHSO4+2 1.431e-21 7.567e-22 -20.844 -21.121 -0.277 (0) Si 5.675e-04 H4SiO4 5.652e-04 5.692e-04 -3.248 -3.245 0.003 53.60 H3SiO4- 2.255e-06 1.917e-06 -5.647 -5.717 -0.071 27.53 - H2SiO4-2 3.413e-12 1.853e-12 -11.467 -11.732 -0.265 (0) - SiF6-2 5.287e-33 2.840e-33 -32.277 -32.547 -0.270 41.71 + H2SiO4-2 3.411e-12 1.853e-12 -11.467 -11.732 -0.265 (0) + SiF6-2 5.288e-33 2.842e-33 -32.277 -32.546 -0.270 41.71 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(283 K, 1 atm) - Amm(g) -6.90 -4.78 2.12 Amm + Amm(g) -6.92 -4.81 2.12 Amm Anhydrite -2.51 -6.64 -4.13 CaSO4 Aragonite 0.85 -7.41 -8.26 CaCO3 Arcanite -8.02 -10.12 -2.10 K2SO4 - Calcite 0.99 -7.41 -8.40 CaCO3 + Calcite 1.00 -7.41 -8.40 CaCO3 Chalcedony 0.48 -3.24 -3.73 SiO2 Chrysotile -3.47 30.62 34.09 Mg3Si2O5(OH)4 CO2(g) -1.56 -2.84 -1.28 CO2 @@ -345,7 +345,7 @@ Si 5.675e-04 Fe(OH)3(a) 3.86 8.75 4.89 Fe(OH)3 Fluorite -1.94 -12.73 -10.79 CaF2 Goethite 9.21 8.75 -0.46 FeOOH - Gypsum -2.05 -6.64 -4.60 CaSO4:2H2O + Gypsum -2.04 -6.64 -4.60 CaSO4:2H2O H2(g) -23.23 -26.28 -3.06 H2 H2O(g) -1.90 -0.00 1.90 H2O Halite -6.49 -4.93 1.56 NaCl @@ -386,7 +386,7 @@ Initial solution 2. Elements Molality Moles Alkalinity 1.444e-02 1.444e-02 - Amm 1.120e-03 1.120e-03 + Amm 1.057e-03 1.057e-03 Ca 3.948e-03 3.948e-03 Cl 3.237e-03 3.237e-03 F 1.104e-05 1.104e-05 @@ -403,20 +403,20 @@ Initial solution 2. pH = 6.900 pe = 4.000 - Specific Conductance (µS/cm, 11°C) = 1148 + Specific Conductance (µS/cm, 11°C) = 1146 Density (g/cm³) = 1.00080 Volume (L) = 1.00084 Viscosity (mPa s) = 1.29477 Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.247e-02 + Ionic strength (mol/kgw) = 2.243e-02 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 1.868e-02 Total CO2 (mol/kg) = 1.868e-02 Temperature (°C) = 10.60 - Electrical balance (eq) = 5.428e-04 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.54 + Electrical balance (eq) = 4.803e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.37 Iterations = 10 (21 overall) - Total H = 1.110305e+02 + Total H = 1.110304e+02 Total O = 5.556100e+01 ----------------------------Distribution of species---------------------------- @@ -427,173 +427,173 @@ Initial solution 2. H+ 1.419e-07 1.259e-07 -6.848 -6.900 -0.052 0.00 OH- 2.852e-08 2.463e-08 -7.545 -7.609 -0.064 -4.84 H2O 5.551e+01 9.994e-01 1.744 -0.000 0.000 18.02 -Amm 1.120e-03 - AmmH+ 1.118e-03 9.595e-04 -2.951 -3.018 -0.067 17.23 - Amm 1.481e-06 1.489e-06 -5.829 -5.827 0.002 23.56 - AmmHSO4- 1.099e-08 9.608e-09 -7.959 -8.017 -0.058 -12.87 +Amm 1.057e-03 + AmmH+ 1.056e-03 9.059e-04 -2.976 -3.043 -0.067 17.23 + Amm 1.398e-06 1.406e-06 -5.854 -5.852 0.002 23.56 + AmmHSO4- 1.038e-08 9.076e-09 -7.984 -8.042 -0.058 -12.88 C(4) 1.868e-02 HCO3- 1.391e-02 1.214e-02 -1.857 -1.916 -0.059 23.07 - CO2 4.372e-03 4.386e-03 -2.359 -2.358 0.001 33.69 - FeHCO3+ 1.958e-04 1.699e-04 -3.708 -3.770 -0.062 (0) - MgHCO3+ 6.413e-05 5.554e-05 -4.193 -4.255 -0.062 5.01 - CaHCO3+ 6.125e-05 5.362e-05 -4.213 -4.271 -0.058 122.01 - NaHCO3 3.874e-05 3.914e-05 -4.412 -4.407 0.004 31.85 - FeCO3 1.066e-05 1.071e-05 -4.972 -4.970 0.002 (0) - CaCO3 9.721e-06 9.771e-06 -5.012 -5.010 0.002 -14.65 - MnHCO3+ 7.338e-06 6.390e-06 -5.134 -5.194 -0.060 (0) - CO3-2 5.499e-06 3.191e-06 -5.260 -5.496 -0.236 -5.69 + CO2 4.372e-03 4.387e-03 -2.359 -2.358 0.001 33.69 + FeHCO3+ 1.959e-04 1.700e-04 -3.708 -3.770 -0.062 (0) + MgHCO3+ 6.414e-05 5.555e-05 -4.193 -4.255 -0.062 5.01 + CaHCO3+ 6.126e-05 5.364e-05 -4.213 -4.271 -0.058 122.01 + NaHCO3 3.874e-05 3.915e-05 -4.412 -4.407 0.004 31.85 + FeCO3 1.066e-05 1.072e-05 -4.972 -4.970 0.002 (0) + CaCO3 9.724e-06 9.775e-06 -5.012 -5.010 0.002 -14.65 + MnHCO3+ 7.339e-06 6.392e-06 -5.134 -5.194 -0.060 (0) + CO3-2 5.497e-06 3.191e-06 -5.260 -5.496 -0.236 -5.69 MnCO3 1.489e-06 1.497e-06 -5.827 -5.825 0.002 (0) KHCO3 1.169e-06 1.169e-06 -5.932 -5.932 0.000 40.92 - MgCO3 9.891e-07 9.943e-07 -6.005 -6.002 0.002 -17.07 - (CO2)2 2.096e-07 2.106e-07 -6.679 -6.676 0.002 67.39 + MgCO3 9.895e-07 9.946e-07 -6.005 -6.002 0.002 -17.07 + (CO2)2 2.096e-07 2.107e-07 -6.679 -6.676 0.002 67.39 Ca 3.948e-03 - Ca+2 3.846e-03 2.232e-03 -2.415 -2.651 -0.236 -18.12 - CaHCO3+ 6.125e-05 5.362e-05 -4.213 -4.271 -0.058 122.01 - CaHPO4 2.663e-05 2.676e-05 -4.575 -4.572 0.002 (0) - CaCO3 9.721e-06 9.771e-06 -5.012 -5.010 0.002 -14.65 - CaH2PO4+ 3.132e-06 2.733e-06 -5.504 -5.563 -0.059 (0) - CaPO4- 4.333e-07 3.782e-07 -6.363 -6.422 -0.059 (0) - CaSO4 3.997e-07 4.018e-07 -6.398 -6.396 0.002 6.82 - CaOH+ 3.388e-09 2.940e-09 -8.470 -8.532 -0.062 (0) - CaHSO4+ 3.197e-13 2.774e-13 -12.495 -12.557 -0.062 (0) + Ca+2 3.846e-03 2.233e-03 -2.415 -2.651 -0.236 -18.12 + CaHCO3+ 6.126e-05 5.364e-05 -4.213 -4.271 -0.058 122.01 + CaHPO4 2.664e-05 2.677e-05 -4.575 -4.572 0.002 (0) + CaCO3 9.724e-06 9.775e-06 -5.012 -5.010 0.002 -14.65 + CaH2PO4+ 3.132e-06 2.734e-06 -5.504 -5.563 -0.059 (0) + CaPO4- 4.334e-07 3.783e-07 -6.363 -6.422 -0.059 (0) + CaSO4 4.000e-07 4.020e-07 -6.398 -6.396 0.002 6.82 + CaOH+ 3.389e-09 2.941e-09 -8.470 -8.531 -0.062 (0) + CaHSO4+ 3.199e-13 2.776e-13 -12.495 -12.557 -0.062 (0) Cl 3.237e-03 Cl- 3.236e-03 2.799e-03 -2.490 -2.553 -0.063 17.51 - FeCl+ 6.231e-07 5.407e-07 -6.205 -6.267 -0.062 (0) - MnCl+ 7.731e-08 6.733e-08 -7.112 -7.172 -0.060 -7.79 - HCl 1.298e-10 1.327e-10 -9.887 -9.877 0.010 (0) - MnCl2 8.184e-11 8.226e-11 -10.087 -10.085 0.002 108.07 - MnCl3- 7.281e-14 6.341e-14 -13.138 -13.198 -0.060 43.98 - FeCl+2 5.305e-15 3.052e-15 -14.275 -14.515 -0.240 (0) - FeCl2+ 7.078e-17 6.164e-17 -16.150 -16.210 -0.060 (0) - FeCl3 1.716e-20 1.725e-20 -19.765 -19.763 0.002 (0) + FeCl+ 6.232e-07 5.409e-07 -6.205 -6.267 -0.062 (0) + MnCl+ 7.732e-08 6.735e-08 -7.112 -7.172 -0.060 -7.79 + HCl 1.299e-10 1.327e-10 -9.887 -9.877 0.010 (0) + MnCl2 8.186e-11 8.229e-11 -10.087 -10.085 0.002 108.07 + MnCl3- 7.283e-14 6.344e-14 -13.138 -13.198 -0.060 43.98 + FeCl+2 5.304e-15 3.053e-15 -14.275 -14.515 -0.240 (0) + FeCl2+ 7.080e-17 6.166e-17 -16.150 -16.210 -0.060 (0) + FeCl3 1.717e-20 1.726e-20 -19.765 -19.763 0.002 (0) F 1.104e-05 - F- 1.078e-05 9.306e-06 -4.967 -5.031 -0.064 -1.56 - MgF+ 2.193e-07 1.904e-07 -6.659 -6.720 -0.061 -10.53 + F- 1.078e-05 9.307e-06 -4.967 -5.031 -0.064 -1.56 + MgF+ 2.193e-07 1.905e-07 -6.659 -6.720 -0.061 -10.53 NaF 3.031e-08 3.047e-08 -7.518 -7.516 0.002 6.59 FeF+ 1.501e-08 1.303e-08 -7.824 -7.885 -0.062 (0) - HF 1.360e-09 1.367e-09 -8.867 -8.864 0.002 11.68 - MnF+ 4.366e-10 3.802e-10 -9.360 -9.420 -0.060 (0) - FeF+2 1.187e-12 6.828e-13 -11.926 -12.166 -0.240 (0) - FeF2+ 2.426e-13 2.113e-13 -12.615 -12.675 -0.060 (0) - HF2- 4.897e-14 4.249e-14 -13.310 -13.372 -0.062 21.24 - FeF3 2.946e-15 2.961e-15 -14.531 -14.529 0.002 (0) - SiF6-2 1.030e-30 5.927e-31 -29.987 -30.227 -0.240 41.65 + HF 1.360e-09 1.367e-09 -8.866 -8.864 0.002 11.68 + MnF+ 4.366e-10 3.803e-10 -9.360 -9.420 -0.060 (0) + FeF+2 1.187e-12 6.830e-13 -11.926 -12.166 -0.240 (0) + FeF2+ 2.427e-13 2.114e-13 -12.615 -12.675 -0.060 (0) + HF2- 4.897e-14 4.250e-14 -13.310 -13.372 -0.062 21.24 + FeF3 2.947e-15 2.962e-15 -14.531 -14.528 0.002 (0) + SiF6-2 1.030e-30 5.930e-31 -29.987 -30.227 -0.240 41.65 Fe(2) 4.668e-04 Fe+2 2.382e-04 1.400e-04 -3.623 -3.854 -0.231 -22.96 - FeHCO3+ 1.958e-04 1.699e-04 -3.708 -3.770 -0.062 (0) - FeHPO4 1.609e-05 1.617e-05 -4.794 -4.791 0.002 (0) - FeCO3 1.066e-05 1.071e-05 -4.972 -4.970 0.002 (0) - FeH2PO4+ 5.147e-06 4.493e-06 -5.288 -5.348 -0.059 (0) - FeCl+ 6.231e-07 5.407e-07 -6.205 -6.267 -0.062 (0) - FeOH+ 1.302e-07 1.134e-07 -6.885 -6.945 -0.060 (0) - FeSO4 2.129e-08 2.140e-08 -7.672 -7.670 0.002 37.92 + FeHCO3+ 1.959e-04 1.700e-04 -3.708 -3.770 -0.062 (0) + FeHPO4 1.609e-05 1.617e-05 -4.793 -4.791 0.002 (0) + FeCO3 1.066e-05 1.072e-05 -4.972 -4.970 0.002 (0) + FeH2PO4+ 5.148e-06 4.493e-06 -5.288 -5.347 -0.059 (0) + FeCl+ 6.232e-07 5.409e-07 -6.205 -6.267 -0.062 (0) + FeOH+ 1.303e-07 1.135e-07 -6.885 -6.945 -0.060 (0) + FeSO4 2.130e-08 2.141e-08 -7.672 -7.669 0.002 37.92 FeF+ 1.501e-08 1.303e-08 -7.824 -7.885 -0.062 (0) Fe(OH)2 2.045e-12 2.056e-12 -11.689 -11.687 0.002 (0) - FeHSO4+ 2.005e-14 1.740e-14 -13.698 -13.760 -0.062 (0) + FeHSO4+ 2.006e-14 1.741e-14 -13.698 -13.759 -0.062 (0) Fe(OH)3- 6.000e-16 5.226e-16 -15.222 -15.282 -0.060 (0) Fe(3) 3.044e-06 Fe(OH)2+ 2.082e-06 1.817e-06 -5.682 -5.741 -0.059 (0) - Fe(OH)3 9.559e-07 9.608e-07 -6.020 -6.017 0.002 (0) + Fe(OH)3 9.560e-07 9.610e-07 -6.020 -6.017 0.002 (0) Fe(OH)4- 4.339e-09 3.787e-09 -8.363 -8.422 -0.059 (0) - FeOH+2 2.133e-09 1.227e-09 -8.671 -8.911 -0.240 (0) - FeH2PO4+2 1.733e-12 1.006e-12 -11.761 -11.998 -0.236 (0) - FeF+2 1.187e-12 6.828e-13 -11.926 -12.166 -0.240 (0) + FeOH+2 2.132e-09 1.227e-09 -8.671 -8.911 -0.240 (0) + FeH2PO4+2 1.733e-12 1.006e-12 -11.761 -11.997 -0.236 (0) + FeF+2 1.187e-12 6.830e-13 -11.926 -12.166 -0.240 (0) FeHPO4+ 3.194e-13 2.782e-13 -12.496 -12.556 -0.060 (0) - FeF2+ 2.426e-13 2.113e-13 -12.615 -12.675 -0.060 (0) - Fe+3 1.709e-13 5.834e-14 -12.767 -13.234 -0.467 (0) - FeCl+2 5.305e-15 3.052e-15 -14.275 -14.515 -0.240 (0) - FeF3 2.946e-15 2.961e-15 -14.531 -14.529 0.002 (0) - Fe2(OH)2+4 7.324e-16 7.572e-17 -15.135 -16.121 -0.986 (0) - FeSO4+ 5.958e-16 5.189e-16 -15.225 -15.285 -0.060 (0) - FeCl2+ 7.078e-17 6.164e-17 -16.150 -16.210 -0.060 (0) - Fe3(OH)4+5 4.025e-18 1.161e-19 -17.395 -18.935 -1.540 (0) - FeCl3 1.716e-20 1.725e-20 -19.765 -19.763 0.002 (0) - Fe(SO4)2- 1.398e-20 1.213e-20 -19.854 -19.916 -0.062 (0) - FeHSO4+2 3.212e-22 1.821e-22 -21.493 -21.740 -0.246 (0) + FeF2+ 2.427e-13 2.114e-13 -12.615 -12.675 -0.060 (0) + Fe+3 1.708e-13 5.835e-14 -12.767 -13.234 -0.467 (0) + FeCl+2 5.304e-15 3.053e-15 -14.275 -14.515 -0.240 (0) + FeF3 2.947e-15 2.962e-15 -14.531 -14.528 0.002 (0) + Fe2(OH)2+4 7.317e-16 7.574e-17 -15.136 -16.121 -0.985 (0) + FeSO4+ 5.961e-16 5.192e-16 -15.225 -15.285 -0.060 (0) + FeCl2+ 7.080e-17 6.166e-17 -16.150 -16.210 -0.060 (0) + Fe3(OH)4+5 4.019e-18 1.162e-19 -17.396 -18.935 -1.539 (0) + FeCl3 1.717e-20 1.726e-20 -19.765 -19.763 0.002 (0) + Fe(SO4)2- 1.400e-20 1.215e-20 -19.854 -19.916 -0.062 (0) + FeHSO4+2 3.213e-22 1.822e-22 -21.493 -21.739 -0.246 (0) H(0) 2.595e-25 H2 1.298e-25 1.304e-25 -24.887 -24.885 0.002 28.62 K 3.201e-04 K+ 3.189e-04 2.756e-04 -3.496 -3.560 -0.063 8.52 KHCO3 1.169e-06 1.169e-06 -5.932 -5.932 0.000 40.92 KHPO4- 1.787e-08 1.559e-08 -7.748 -7.807 -0.059 39.46 - KSO4- 5.201e-09 4.585e-09 -8.284 -8.339 -0.055 12.53 + KSO4- 5.204e-09 4.587e-09 -8.284 -8.338 -0.055 12.53 Mg 7.661e-04 - Mg+2 6.933e-04 4.074e-04 -3.159 -3.390 -0.231 -20.96 - MgHCO3+ 6.413e-05 5.554e-05 -4.193 -4.255 -0.062 5.01 - MgHPO4 6.571e-06 6.605e-06 -5.182 -5.180 0.002 (0) - MgCO3 9.891e-07 9.943e-07 -6.005 -6.002 0.002 -17.07 - MgH2PO4+ 7.279e-07 6.353e-07 -6.138 -6.197 -0.059 (0) - MgF+ 2.193e-07 1.904e-07 -6.659 -6.720 -0.061 -10.53 - MgPO4- 1.067e-07 9.311e-08 -6.972 -7.031 -0.059 (0) - MgSO4 8.244e-08 8.330e-08 -7.084 -7.079 0.004 -14.16 - MgOH+ 3.412e-09 2.995e-09 -8.467 -8.524 -0.057 (0) - Mg(SO4)2-2 6.869e-13 4.124e-13 -12.163 -12.385 -0.222 8.16 + Mg+2 6.933e-04 4.075e-04 -3.159 -3.390 -0.231 -20.97 + MgHCO3+ 6.414e-05 5.555e-05 -4.193 -4.255 -0.062 5.01 + MgHPO4 6.573e-06 6.607e-06 -5.182 -5.180 0.002 (0) + MgCO3 9.895e-07 9.946e-07 -6.005 -6.002 0.002 -17.07 + MgH2PO4+ 7.281e-07 6.355e-07 -6.138 -6.197 -0.059 (0) + MgF+ 2.193e-07 1.905e-07 -6.659 -6.720 -0.061 -10.53 + MgPO4- 1.067e-07 9.314e-08 -6.972 -7.031 -0.059 (0) + MgSO4 8.249e-08 8.335e-08 -7.084 -7.079 0.004 -14.16 + MgOH+ 3.413e-09 2.995e-09 -8.467 -8.524 -0.057 (0) + Mg(SO4)2-2 6.875e-13 4.129e-13 -12.163 -12.384 -0.221 8.15 Mn(2) 1.896e-05 - Mn+2 1.005e-05 5.905e-06 -4.998 -5.229 -0.231 -19.77 - MnHCO3+ 7.338e-06 6.390e-06 -5.134 -5.194 -0.060 (0) + Mn+2 1.005e-05 5.906e-06 -4.998 -5.229 -0.231 -19.77 + MnHCO3+ 7.339e-06 6.392e-06 -5.134 -5.194 -0.060 (0) MnCO3 1.489e-06 1.497e-06 -5.827 -5.825 0.002 (0) - MnCl+ 7.731e-08 6.733e-08 -7.112 -7.172 -0.060 -7.79 - MnSO4 8.876e-10 8.922e-10 -9.052 -9.050 0.002 30.54 - MnF+ 4.366e-10 3.802e-10 -9.360 -9.420 -0.060 (0) - MnOH+ 4.030e-10 3.510e-10 -9.395 -9.455 -0.060 (0) - MnCl2 8.184e-11 8.226e-11 -10.087 -10.085 0.002 108.07 - MnCl3- 7.281e-14 6.341e-14 -13.138 -13.198 -0.060 43.98 - Mn(OH)3- 5.376e-20 4.682e-20 -19.270 -19.330 -0.060 (0) -Mn(3) 5.866e-28 - Mn+3 5.866e-28 2.002e-28 -27.232 -27.698 -0.467 (0) + MnCl+ 7.732e-08 6.735e-08 -7.112 -7.172 -0.060 -7.79 + MnSO4 8.881e-10 8.927e-10 -9.052 -9.049 0.002 30.54 + MnF+ 4.366e-10 3.803e-10 -9.360 -9.420 -0.060 (0) + MnOH+ 4.031e-10 3.511e-10 -9.395 -9.455 -0.060 (0) + MnCl2 8.186e-11 8.229e-11 -10.087 -10.085 0.002 108.07 + MnCl3- 7.283e-14 6.344e-14 -13.138 -13.198 -0.060 43.98 + Mn(OH)3- 5.377e-20 4.683e-20 -19.269 -19.329 -0.060 (0) +Mn(3) 5.864e-28 + Mn+3 5.864e-28 2.003e-28 -27.232 -27.698 -0.467 (0) Na 6.577e-03 Na+ 6.538e-03 5.689e-03 -2.185 -2.245 -0.060 -2.26 - NaHCO3 3.874e-05 3.914e-05 -4.412 -4.407 0.004 31.85 + NaHCO3 3.874e-05 3.915e-05 -4.412 -4.407 0.004 31.85 NaHPO4- 3.688e-07 3.219e-07 -6.433 -6.492 -0.059 35.18 - NaSO4- 1.034e-07 9.031e-08 -6.985 -7.044 -0.059 -15.37 + NaSO4- 1.035e-07 9.035e-08 -6.985 -7.044 -0.059 -15.38 NaF 3.031e-08 3.047e-08 -7.518 -7.516 0.002 6.59 NaOH 1.394e-20 1.401e-20 -19.856 -19.854 0.002 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -47.497 -47.494 0.002 29.02 P 1.830e-04 - H2PO4- 7.338e-05 6.404e-05 -4.134 -4.194 -0.059 33.63 - HPO4-2 5.043e-05 2.902e-05 -4.297 -4.537 -0.240 7.40 - CaHPO4 2.663e-05 2.676e-05 -4.575 -4.572 0.002 (0) - FeHPO4 1.609e-05 1.617e-05 -4.794 -4.791 0.002 (0) - MgHPO4 6.571e-06 6.605e-06 -5.182 -5.180 0.002 (0) - FeH2PO4+ 5.147e-06 4.493e-06 -5.288 -5.348 -0.059 (0) - CaH2PO4+ 3.132e-06 2.733e-06 -5.504 -5.563 -0.059 (0) - MgH2PO4+ 7.279e-07 6.353e-07 -6.138 -6.197 -0.059 (0) - CaPO4- 4.333e-07 3.782e-07 -6.363 -6.422 -0.059 (0) + H2PO4- 7.337e-05 6.405e-05 -4.134 -4.194 -0.059 33.63 + HPO4-2 5.042e-05 2.902e-05 -4.297 -4.537 -0.240 7.39 + CaHPO4 2.664e-05 2.677e-05 -4.575 -4.572 0.002 (0) + FeHPO4 1.609e-05 1.617e-05 -4.793 -4.791 0.002 (0) + MgHPO4 6.573e-06 6.607e-06 -5.182 -5.180 0.002 (0) + FeH2PO4+ 5.148e-06 4.493e-06 -5.288 -5.347 -0.059 (0) + CaH2PO4+ 3.132e-06 2.734e-06 -5.504 -5.563 -0.059 (0) + MgH2PO4+ 7.281e-07 6.355e-07 -6.138 -6.197 -0.059 (0) + CaPO4- 4.334e-07 3.783e-07 -6.363 -6.422 -0.059 (0) NaHPO4- 3.688e-07 3.219e-07 -6.433 -6.492 -0.059 35.18 - MgPO4- 1.067e-07 9.311e-08 -6.972 -7.031 -0.059 (0) + MgPO4- 1.067e-07 9.314e-08 -6.972 -7.031 -0.059 (0) KHPO4- 1.787e-08 1.559e-08 -7.748 -7.807 -0.059 39.46 - H3PO4 9.860e-10 9.911e-10 -9.006 -9.004 0.002 46.43 - PO4-3 2.803e-10 7.680e-11 -9.552 -10.115 -0.562 -21.24 - FeH2PO4+2 1.733e-12 1.006e-12 -11.761 -11.998 -0.236 (0) + H3PO4 9.861e-10 9.912e-10 -9.006 -9.004 0.002 46.43 + PO4-3 2.801e-10 7.680e-11 -9.553 -10.115 -0.562 -21.25 + FeH2PO4+2 1.733e-12 1.006e-12 -11.761 -11.997 -0.236 (0) FeHPO4+ 3.194e-13 2.782e-13 -12.496 -12.556 -0.060 (0) S(6) 2.599e-06 - SO4-2 1.975e-06 1.134e-06 -5.704 -5.945 -0.241 16.84 - CaSO4 3.997e-07 4.018e-07 -6.398 -6.396 0.002 6.82 - NaSO4- 1.034e-07 9.031e-08 -6.985 -7.044 -0.059 -15.37 - MgSO4 8.244e-08 8.330e-08 -7.084 -7.079 0.004 -14.16 - FeSO4 2.129e-08 2.140e-08 -7.672 -7.670 0.002 37.92 - AmmHSO4- 1.099e-08 9.608e-09 -7.959 -8.017 -0.058 -12.87 - KSO4- 5.201e-09 4.585e-09 -8.284 -8.339 -0.055 12.53 - MnSO4 8.876e-10 8.922e-10 -9.052 -9.050 0.002 30.54 - HSO4- 1.191e-11 1.034e-11 -10.924 -10.986 -0.062 39.06 - Mg(SO4)2-2 6.869e-13 4.124e-13 -12.163 -12.385 -0.222 8.16 - CaHSO4+ 3.197e-13 2.774e-13 -12.495 -12.557 -0.062 (0) - FeHSO4+ 2.005e-14 1.740e-14 -13.698 -13.760 -0.062 (0) - FeSO4+ 5.958e-16 5.189e-16 -15.225 -15.285 -0.060 (0) - Fe(SO4)2- 1.398e-20 1.213e-20 -19.854 -19.916 -0.062 (0) - FeHSO4+2 3.212e-22 1.821e-22 -21.493 -21.740 -0.246 (0) + SO4-2 1.975e-06 1.134e-06 -5.704 -5.945 -0.241 16.83 + CaSO4 4.000e-07 4.020e-07 -6.398 -6.396 0.002 6.82 + NaSO4- 1.035e-07 9.035e-08 -6.985 -7.044 -0.059 -15.38 + MgSO4 8.249e-08 8.335e-08 -7.084 -7.079 0.004 -14.16 + FeSO4 2.130e-08 2.141e-08 -7.672 -7.669 0.002 37.92 + AmmHSO4- 1.038e-08 9.076e-09 -7.984 -8.042 -0.058 -12.88 + KSO4- 5.204e-09 4.587e-09 -8.284 -8.338 -0.055 12.53 + MnSO4 8.881e-10 8.927e-10 -9.052 -9.049 0.002 30.54 + HSO4- 1.192e-11 1.034e-11 -10.924 -10.985 -0.062 39.06 + Mg(SO4)2-2 6.875e-13 4.129e-13 -12.163 -12.384 -0.221 8.15 + CaHSO4+ 3.199e-13 2.776e-13 -12.495 -12.557 -0.062 (0) + FeHSO4+ 2.006e-14 1.741e-14 -13.698 -13.759 -0.062 (0) + FeSO4+ 5.961e-16 5.192e-16 -15.225 -15.285 -0.060 (0) + Fe(SO4)2- 1.400e-20 1.215e-20 -19.854 -19.916 -0.062 (0) + FeHSO4+2 3.213e-22 1.822e-22 -21.493 -21.739 -0.246 (0) Si 5.921e-04 H4SiO4 5.916e-04 5.947e-04 -3.228 -3.226 0.002 53.59 H3SiO4- 4.633e-07 4.013e-07 -6.334 -6.397 -0.062 27.52 - H2SiO4-2 1.344e-13 7.801e-14 -12.871 -13.108 -0.236 (0) - SiF6-2 1.030e-30 5.927e-31 -29.987 -30.227 -0.240 41.65 + H2SiO4-2 1.344e-13 7.801e-14 -12.872 -13.108 -0.236 (0) + SiF6-2 1.030e-30 5.930e-31 -29.987 -30.227 -0.240 41.65 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(283 K, 1 atm) - Amm(g) -7.94 -5.83 2.11 Amm + Amm(g) -7.97 -5.85 2.11 Amm Anhydrite -4.47 -8.60 -4.13 CaSO4 Aragonite 0.11 -8.15 -8.26 CaCO3 Arcanite -10.97 -13.06 -2.10 K2SO4 @@ -624,12 +624,12 @@ Si 5.921e-04 Pyrolusite -13.43 30.37 43.80 MnO2:H2O Quartz 0.98 -3.23 -4.20 SiO2 Rhodochrosite 0.35 -10.72 -11.08 MnCO3 - Sepiolite -5.02 11.14 16.16 Mg2Si3O7.5OH:3H2O + Sepiolite -5.01 11.14 16.16 Mg2Si3O7.5OH:3H2O Sepiolite(d) -7.52 11.14 18.66 Mg2Si3O7.5OH:3H2O Siderite 1.45 -9.35 -10.80 FeCO3 SiO2(a) -0.39 -3.23 -2.84 SiO2 Sylvite -6.94 -6.11 0.82 KCl - Talc -4.80 18.33 23.12 Mg3Si4O10(OH)2 + Talc -4.79 18.33 23.12 Mg3Si4O10(OH)2 Thenardite -10.20 -10.44 -0.23 Na2SO4 Vivianite 4.21 -31.79 -36.00 Fe3(PO4)2:8H2O @@ -647,7 +647,7 @@ Initial solution 3. Elements Molality Moles Alkalinity 1.735e-02 1.735e-02 - Amm 1.474e-03 1.474e-03 + Amm 1.392e-03 1.392e-03 Ca 4.500e-03 4.500e-03 Cl 1.005e-02 1.005e-02 F 9.867e-06 9.867e-06 @@ -665,20 +665,20 @@ Initial solution 3. pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 10°C) = 1786 + Specific Conductance (µS/cm, 10°C) = 1782 Density (g/cm³) = 1.00122 Volume (L) = 1.00099 Viscosity (mPa s) = 1.30332 Activity of water = 0.999 - Ionic strength (mol/kgw) = 3.207e-02 + Ionic strength (mol/kgw) = 3.202e-02 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 2.129e-02 Total CO2 (mol/kg) = 2.129e-02 Temperature (°C) = 10.50 - Electrical balance (eq) = -1.429e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -2.72 + Electrical balance (eq) = -1.511e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -2.88 Iterations = 11 (32 overall) - Total H = 1.110336e+02 + Total H = 1.110335e+02 Total O = 5.556912e+01 ----------------------------Distribution of species---------------------------- @@ -687,179 +687,179 @@ Initial solution 3. Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.144e-07 1.000e-07 -6.942 -7.000 -0.058 0.00 - OH- 3.644e-08 3.072e-08 -7.438 -7.513 -0.074 -4.81 + OH- 3.643e-08 3.072e-08 -7.439 -7.513 -0.074 -4.81 H2O 5.551e+01 9.991e-01 1.744 -0.000 0.000 18.02 -Amm 1.474e-03 - AmmH+ 1.472e-03 1.230e-03 -2.832 -2.910 -0.078 17.26 - Amm 2.366e-06 2.384e-06 -5.626 -5.623 0.003 23.55 - AmmHSO4- 4.721e-08 4.045e-08 -7.326 -7.393 -0.067 -11.31 +Amm 1.392e-03 + AmmH+ 1.389e-03 1.161e-03 -2.857 -2.935 -0.078 17.26 + Amm 2.234e-06 2.251e-06 -5.651 -5.648 0.003 23.55 + AmmHSO4- 4.459e-08 3.821e-08 -7.351 -7.418 -0.067 -11.32 C(4) 2.129e-02 HCO3- 1.672e-02 1.430e-02 -1.777 -1.845 -0.068 23.09 - CO2 4.094e-03 4.114e-03 -2.388 -2.386 0.002 33.69 - FeHCO3+ 1.468e-04 1.247e-04 -3.833 -3.904 -0.071 (0) - MgHCO3+ 1.186e-04 1.004e-04 -3.926 -3.998 -0.072 5.02 - NaHCO3 8.135e-05 8.256e-05 -4.090 -4.083 0.006 31.85 - CaHCO3+ 7.683e-05 6.599e-05 -4.114 -4.181 -0.066 122.02 - CaCO3 1.505e-05 1.516e-05 -4.823 -4.819 0.003 -14.65 - FeCO3 9.798e-06 9.871e-06 -5.009 -5.006 0.003 (0) - CO3-2 8.812e-06 4.718e-06 -5.055 -5.326 -0.271 -5.60 - MnHCO3+ 7.568e-06 6.456e-06 -5.121 -5.190 -0.069 (0) - MgCO3 2.237e-06 2.254e-06 -5.650 -5.647 0.003 -17.07 - MnCO3 1.884e-06 1.898e-06 -5.725 -5.722 0.003 (0) - KHCO3 1.610e-06 1.612e-06 -5.793 -5.793 0.000 40.92 - (CO2)2 1.832e-07 1.846e-07 -6.737 -6.734 0.003 67.38 + CO2 4.095e-03 4.115e-03 -2.388 -2.386 0.002 33.69 + FeHCO3+ 1.469e-04 1.248e-04 -3.833 -3.904 -0.071 (0) + MgHCO3+ 1.186e-04 1.005e-04 -3.926 -3.998 -0.072 5.02 + NaHCO3 8.136e-05 8.257e-05 -4.090 -4.083 0.006 31.85 + CaHCO3+ 7.686e-05 6.602e-05 -4.114 -4.180 -0.066 122.02 + CaCO3 1.505e-05 1.516e-05 -4.822 -4.819 0.003 -14.65 + FeCO3 9.800e-06 9.873e-06 -5.009 -5.006 0.003 (0) + CO3-2 8.810e-06 4.719e-06 -5.055 -5.326 -0.271 -5.60 + MnHCO3+ 7.569e-06 6.457e-06 -5.121 -5.190 -0.069 (0) + MgCO3 2.238e-06 2.254e-06 -5.650 -5.647 0.003 -17.07 + MnCO3 1.885e-06 1.899e-06 -5.725 -5.722 0.003 (0) + KHCO3 1.611e-06 1.612e-06 -5.793 -5.793 0.000 40.92 + (CO2)2 1.833e-07 1.846e-07 -6.737 -6.734 0.003 67.38 Ca 4.500e-03 - Ca+2 4.372e-03 2.343e-03 -2.359 -2.630 -0.271 -18.06 - CaHCO3+ 7.683e-05 6.599e-05 -4.114 -4.181 -0.066 122.02 - CaHPO4 3.098e-05 3.121e-05 -4.509 -4.506 0.003 (0) - CaCO3 1.505e-05 1.516e-05 -4.823 -4.819 0.003 -14.65 - CaH2PO4+ 2.962e-06 2.533e-06 -5.528 -5.596 -0.068 (0) - CaSO4 1.377e-06 1.387e-06 -5.861 -5.858 0.003 6.82 - CaPO4- 6.477e-07 5.541e-07 -6.189 -6.256 -0.068 (0) - CaOH+ 4.574e-09 3.885e-09 -8.340 -8.411 -0.071 (0) - CaHSO4+ 8.949e-13 7.602e-13 -12.048 -12.119 -0.071 (0) + Ca+2 4.372e-03 2.344e-03 -2.359 -2.630 -0.271 -18.06 + CaHCO3+ 7.686e-05 6.602e-05 -4.114 -4.180 -0.066 122.02 + CaHPO4 3.100e-05 3.122e-05 -4.509 -4.506 0.003 (0) + CaCO3 1.505e-05 1.516e-05 -4.822 -4.819 0.003 -14.65 + CaH2PO4+ 2.962e-06 2.534e-06 -5.528 -5.596 -0.068 (0) + CaSO4 1.378e-06 1.388e-06 -5.861 -5.857 0.003 6.82 + CaPO4- 6.479e-07 5.543e-07 -6.188 -6.256 -0.068 (0) + CaOH+ 4.575e-09 3.886e-09 -8.340 -8.410 -0.071 (0) + CaHSO4+ 8.955e-13 7.607e-13 -12.048 -12.119 -0.071 (0) Cl 1.005e-02 - Cl- 1.005e-02 8.491e-03 -1.998 -2.071 -0.073 17.53 - FeCl+ 1.203e-06 1.022e-06 -5.920 -5.990 -0.071 (0) - MnCl+ 2.054e-07 1.752e-07 -6.687 -6.757 -0.069 -7.82 - MnCl2 6.445e-10 6.493e-10 -9.191 -9.188 0.003 108.27 - HCl 3.101e-10 3.200e-10 -9.508 -9.495 0.014 (0) - MnCl3- 1.780e-12 1.518e-12 -11.750 -11.819 -0.069 44.02 - FeCl+2 1.079e-14 5.715e-15 -13.967 -14.243 -0.276 (0) - FeCl2+ 4.119e-16 3.514e-16 -15.385 -15.454 -0.069 (0) - FeCl3 2.962e-19 2.984e-19 -18.528 -18.525 0.003 (0) + Cl- 1.005e-02 8.492e-03 -1.998 -2.071 -0.073 17.53 + FeCl+ 1.204e-06 1.022e-06 -5.920 -5.990 -0.071 (0) + MnCl+ 2.054e-07 1.752e-07 -6.687 -6.756 -0.069 -7.82 + MnCl2 6.447e-10 6.495e-10 -9.191 -9.187 0.003 108.27 + HCl 3.102e-10 3.201e-10 -9.508 -9.495 0.014 (0) + MnCl3- 1.781e-12 1.519e-12 -11.749 -11.818 -0.069 44.02 + FeCl+2 1.079e-14 5.716e-15 -13.967 -14.243 -0.276 (0) + FeCl2+ 4.120e-16 3.515e-16 -15.385 -15.454 -0.069 (0) + FeCl3 2.963e-19 2.985e-19 -18.528 -18.525 0.003 (0) F 9.867e-06 - F- 9.515e-06 8.023e-06 -5.022 -5.096 -0.074 -1.54 - MgF+ 2.960e-07 2.515e-07 -6.529 -6.599 -0.071 -10.52 - NaF 4.683e-08 4.718e-08 -7.329 -7.326 0.003 6.58 - FeF+ 8.237e-09 6.997e-09 -8.084 -8.155 -0.071 (0) - HF 9.275e-10 9.344e-10 -9.033 -9.029 0.003 11.67 - MnF+ 3.295e-10 2.811e-10 -9.482 -9.551 -0.069 (0) - FeF+2 6.874e-13 3.639e-13 -12.163 -12.439 -0.276 (0) - FeF2+ 1.137e-13 9.697e-14 -12.944 -13.013 -0.069 (0) - HF2- 2.945e-14 2.501e-14 -13.531 -13.602 -0.071 21.25 - FeF3 1.162e-15 1.171e-15 -14.935 -14.932 0.003 (0) - SiF6-2 1.799e-31 9.523e-32 -30.745 -31.021 -0.276 41.73 + F- 9.514e-06 8.023e-06 -5.022 -5.096 -0.074 -1.54 + MgF+ 2.960e-07 2.516e-07 -6.529 -6.599 -0.071 -10.52 + NaF 4.684e-08 4.718e-08 -7.329 -7.326 0.003 6.58 + FeF+ 8.238e-09 6.998e-09 -8.084 -8.155 -0.071 (0) + HF 9.276e-10 9.345e-10 -9.033 -9.029 0.003 11.67 + MnF+ 3.296e-10 2.812e-10 -9.482 -9.551 -0.069 (0) + FeF+2 6.873e-13 3.640e-13 -12.163 -12.439 -0.276 (0) + FeF2+ 1.137e-13 9.700e-14 -12.944 -13.013 -0.069 (0) + HF2- 2.945e-14 2.502e-14 -13.531 -13.602 -0.071 21.25 + FeF3 1.163e-15 1.171e-15 -14.935 -14.931 0.003 (0) + SiF6-2 1.799e-31 9.528e-32 -30.745 -31.021 -0.276 41.73 Fe(2) 3.323e-04 - Fe+2 1.603e-04 8.721e-05 -3.795 -4.059 -0.264 -22.91 - FeHCO3+ 1.468e-04 1.247e-04 -3.833 -3.904 -0.071 (0) - FeHPO4 1.113e-05 1.121e-05 -4.953 -4.950 0.003 (0) - FeCO3 9.798e-06 9.871e-06 -5.009 -5.006 0.003 (0) - FeH2PO4+ 2.895e-06 2.477e-06 -5.538 -5.606 -0.068 (0) - FeCl+ 1.203e-06 1.022e-06 -5.920 -5.990 -0.071 (0) - FeOH+ 1.034e-07 8.822e-08 -6.985 -7.054 -0.069 (0) - FeSO4 4.349e-08 4.381e-08 -7.362 -7.358 0.003 38.08 - FeF+ 8.237e-09 6.997e-09 -8.084 -8.155 -0.071 (0) - Fe(OH)2 1.978e-12 1.993e-12 -11.704 -11.701 0.003 (0) - FeHSO4+ 3.331e-14 2.829e-14 -13.477 -13.548 -0.071 (0) - Fe(OH)3- 7.467e-16 6.369e-16 -15.127 -15.196 -0.069 (0) + Fe+2 1.602e-04 8.722e-05 -3.795 -4.059 -0.264 -22.91 + FeHCO3+ 1.469e-04 1.248e-04 -3.833 -3.904 -0.071 (0) + FeHPO4 1.113e-05 1.122e-05 -4.953 -4.950 0.003 (0) + FeCO3 9.800e-06 9.873e-06 -5.009 -5.006 0.003 (0) + FeH2PO4+ 2.896e-06 2.477e-06 -5.538 -5.606 -0.068 (0) + FeCl+ 1.204e-06 1.022e-06 -5.920 -5.990 -0.071 (0) + FeOH+ 1.034e-07 8.824e-08 -6.985 -7.054 -0.069 (0) + FeSO4 4.352e-08 4.384e-08 -7.361 -7.358 0.003 38.08 + FeF+ 8.238e-09 6.998e-09 -8.084 -8.155 -0.071 (0) + Fe(OH)2 1.979e-12 1.993e-12 -11.704 -11.700 0.003 (0) + FeHSO4+ 3.333e-14 2.831e-14 -13.477 -13.548 -0.071 (0) + Fe(OH)3- 7.467e-16 6.370e-16 -15.127 -15.196 -0.069 (0) Fe(3) 3.230e-06 - Fe(OH)2+ 2.062e-06 1.763e-06 -5.686 -5.754 -0.068 (0) - Fe(OH)3 1.159e-06 1.168e-06 -5.936 -5.933 0.003 (0) - Fe(OH)4- 6.743e-09 5.768e-09 -8.171 -8.239 -0.068 (0) - FeOH+2 1.795e-09 9.502e-10 -8.746 -9.022 -0.276 (0) - FeH2PO4+2 1.029e-12 5.510e-13 -11.988 -12.259 -0.271 (0) - FeF+2 6.874e-13 3.639e-13 -12.163 -12.439 -0.276 (0) - FeHPO4+ 2.240e-13 1.911e-13 -12.650 -12.719 -0.069 (0) - Fe+3 1.214e-13 3.613e-14 -12.916 -13.442 -0.526 (0) - FeF2+ 1.137e-13 9.697e-14 -12.944 -13.013 -0.069 (0) - FeCl+2 1.079e-14 5.715e-15 -13.967 -14.243 -0.276 (0) - FeSO4+ 1.237e-15 1.055e-15 -14.908 -14.977 -0.069 (0) - FeF3 1.162e-15 1.171e-15 -14.935 -14.932 0.003 (0) - Fe2(OH)2+4 6.211e-16 4.562e-17 -15.207 -16.341 -1.134 (0) - FeCl2+ 4.119e-16 3.514e-16 -15.385 -15.454 -0.069 (0) - Fe3(OH)4+5 4.056e-18 6.859e-20 -17.392 -19.164 -1.772 (0) - FeCl3 2.962e-19 2.984e-19 -18.528 -18.525 0.003 (0) - Fe(SO4)2- 9.561e-20 8.122e-20 -19.019 -19.090 -0.071 (0) - FeHSO4+2 5.656e-22 2.944e-22 -21.248 -21.531 -0.284 (0) + Fe(OH)2+ 2.062e-06 1.764e-06 -5.686 -5.754 -0.068 (0) + Fe(OH)3 1.160e-06 1.168e-06 -5.936 -5.932 0.003 (0) + Fe(OH)4- 6.744e-09 5.769e-09 -8.171 -8.239 -0.068 (0) + FeOH+2 1.794e-09 9.503e-10 -8.746 -9.022 -0.276 (0) + FeH2PO4+2 1.029e-12 5.511e-13 -11.988 -12.259 -0.271 (0) + FeF+2 6.873e-13 3.640e-13 -12.163 -12.439 -0.276 (0) + FeHPO4+ 2.241e-13 1.911e-13 -12.650 -12.719 -0.069 (0) + Fe+3 1.213e-13 3.613e-14 -12.916 -13.442 -0.526 (0) + FeF2+ 1.137e-13 9.700e-14 -12.944 -13.013 -0.069 (0) + FeCl+2 1.079e-14 5.716e-15 -13.967 -14.243 -0.276 (0) + FeSO4+ 1.238e-15 1.056e-15 -14.907 -14.976 -0.069 (0) + FeF3 1.163e-15 1.171e-15 -14.935 -14.931 0.003 (0) + Fe2(OH)2+4 6.204e-16 4.563e-17 -15.207 -16.341 -1.133 (0) + FeCl2+ 4.120e-16 3.515e-16 -15.385 -15.454 -0.069 (0) + Fe3(OH)4+5 4.050e-18 6.862e-20 -17.393 -19.164 -1.771 (0) + FeCl3 2.963e-19 2.985e-19 -18.528 -18.525 0.003 (0) + Fe(SO4)2- 9.570e-20 8.130e-20 -19.019 -19.090 -0.071 (0) + FeHSO4+2 5.657e-22 2.946e-22 -21.247 -21.531 -0.283 (0) H(0) 1.636e-25 H2 8.179e-26 8.240e-26 -25.087 -25.084 0.003 28.62 K 3.844e-04 K+ 3.827e-04 3.231e-04 -3.417 -3.491 -0.074 8.53 - KHCO3 1.610e-06 1.612e-06 -5.793 -5.793 0.000 40.92 + KHCO3 1.611e-06 1.612e-06 -5.793 -5.793 0.000 40.92 KHPO4- 2.379e-08 2.035e-08 -7.624 -7.691 -0.068 39.50 - KSO4- 2.039e-08 1.769e-08 -7.690 -7.752 -0.062 12.52 + KSO4- 2.040e-08 1.770e-08 -7.690 -7.752 -0.062 12.52 Mg 1.282e-03 - Mg+2 1.148e-03 6.254e-04 -2.940 -3.204 -0.264 -20.90 - MgHCO3+ 1.186e-04 1.004e-04 -3.926 -3.998 -0.072 5.02 - MgHPO4 1.118e-05 1.127e-05 -4.951 -4.948 0.003 (0) - MgCO3 2.237e-06 2.254e-06 -5.650 -5.647 0.003 -17.07 - MgH2PO4+ 1.007e-06 8.612e-07 -5.997 -6.065 -0.068 (0) - MgSO4 4.138e-07 4.199e-07 -6.383 -6.377 0.006 -14.22 - MgF+ 2.960e-07 2.515e-07 -6.529 -6.599 -0.071 -10.52 - MgPO4- 2.332e-07 1.995e-07 -6.632 -6.700 -0.068 (0) - MgOH+ 6.649e-09 5.729e-09 -8.177 -8.242 -0.065 (0) - Mg(SO4)2-2 1.225e-11 6.860e-12 -10.912 -11.164 -0.252 10.10 + Mg+2 1.148e-03 6.256e-04 -2.940 -3.204 -0.264 -20.90 + MgHCO3+ 1.186e-04 1.005e-04 -3.926 -3.998 -0.072 5.02 + MgHPO4 1.119e-05 1.127e-05 -4.951 -4.948 0.003 (0) + MgCO3 2.238e-06 2.254e-06 -5.650 -5.647 0.003 -17.07 + MgH2PO4+ 1.007e-06 8.614e-07 -5.997 -6.065 -0.068 (0) + MgSO4 4.141e-07 4.202e-07 -6.383 -6.377 0.006 -14.22 + MgF+ 2.960e-07 2.516e-07 -6.529 -6.599 -0.071 -10.52 + MgPO4- 2.333e-07 1.996e-07 -6.632 -6.700 -0.068 (0) + MgOH+ 6.650e-09 5.730e-09 -8.177 -8.242 -0.065 (0) + Mg(SO4)2-2 1.226e-11 6.868e-12 -10.912 -11.163 -0.252 10.09 Mn(2) 1.897e-05 - Mn+2 9.307e-06 5.065e-06 -5.031 -5.295 -0.264 -19.52 - MnHCO3+ 7.568e-06 6.456e-06 -5.121 -5.190 -0.069 (0) - MnCO3 1.884e-06 1.898e-06 -5.725 -5.722 0.003 (0) - MnCl+ 2.054e-07 1.752e-07 -6.687 -6.757 -0.069 -7.82 - MnSO4 2.495e-09 2.514e-09 -8.603 -8.600 0.003 30.61 - MnCl2 6.445e-10 6.493e-10 -9.191 -9.188 0.003 108.27 + Mn+2 9.305e-06 5.065e-06 -5.031 -5.295 -0.264 -19.52 + MnHCO3+ 7.569e-06 6.457e-06 -5.121 -5.190 -0.069 (0) + MnCO3 1.885e-06 1.899e-06 -5.725 -5.722 0.003 (0) + MnCl+ 2.054e-07 1.752e-07 -6.687 -6.756 -0.069 -7.82 + MnSO4 2.497e-09 2.515e-09 -8.603 -8.599 0.003 30.61 + MnCl2 6.447e-10 6.495e-10 -9.191 -9.187 0.003 108.27 MnOH+ 4.402e-10 3.755e-10 -9.356 -9.425 -0.069 (0) - MnF+ 3.295e-10 2.811e-10 -9.482 -9.551 -0.069 (0) - MnCl3- 1.780e-12 1.518e-12 -11.750 -11.819 -0.069 44.02 - Mn(NO3)2 3.053e-15 3.076e-15 -14.515 -14.512 0.003 45.79 - Mn(OH)3- 9.385e-20 8.006e-20 -19.028 -19.097 -0.069 (0) -Mn(3) 5.677e-28 - Mn+3 5.677e-28 1.690e-28 -27.246 -27.772 -0.526 (0) + MnF+ 3.296e-10 2.812e-10 -9.482 -9.551 -0.069 (0) + MnCl3- 1.781e-12 1.519e-12 -11.749 -11.818 -0.069 44.02 + Mn(NO3)2 3.054e-15 3.077e-15 -14.515 -14.512 0.003 45.79 + Mn(OH)3- 9.386e-20 8.007e-20 -19.028 -19.097 -0.069 (0) +Mn(3) 5.675e-28 + Mn+3 5.675e-28 1.690e-28 -27.246 -27.772 -0.526 (0) N(5) 1.446e-05 NO3- 1.446e-05 1.214e-05 -4.840 -4.916 -0.076 27.86 - Mn(NO3)2 3.053e-15 3.076e-15 -14.515 -14.512 0.003 45.79 + Mn(NO3)2 3.054e-15 3.077e-15 -14.515 -14.512 0.003 45.79 Na 1.207e-02 Na+ 1.199e-02 1.022e-02 -1.921 -1.991 -0.069 -2.22 - NaHCO3 8.135e-05 8.256e-05 -4.090 -4.083 0.006 31.85 - NaHPO4- 7.524e-07 6.436e-07 -6.124 -6.191 -0.068 35.74 - NaSO4- 6.231e-07 5.333e-07 -6.205 -6.273 -0.068 -13.88 - NaF 4.683e-08 4.718e-08 -7.329 -7.326 0.003 6.58 - NaOH 3.116e-20 3.140e-20 -19.506 -19.503 0.003 (0) + NaHCO3 8.136e-05 8.257e-05 -4.090 -4.083 0.006 31.85 + NaHPO4- 7.524e-07 6.437e-07 -6.124 -6.191 -0.068 35.73 + NaSO4- 6.233e-07 5.336e-07 -6.205 -6.273 -0.067 -13.88 + NaF 4.684e-08 4.718e-08 -7.329 -7.326 0.003 6.58 + NaOH 3.117e-20 3.140e-20 -19.506 -19.503 0.003 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -47.135 -47.131 0.003 29.01 P 1.891e-04 - H2PO4- 6.624e-05 5.666e-05 -4.179 -4.247 -0.068 33.66 - HPO4-2 6.101e-05 3.230e-05 -4.215 -4.491 -0.276 7.49 - CaHPO4 3.098e-05 3.121e-05 -4.509 -4.506 0.003 (0) - MgHPO4 1.118e-05 1.127e-05 -4.951 -4.948 0.003 (0) - FeHPO4 1.113e-05 1.121e-05 -4.953 -4.950 0.003 (0) - CaH2PO4+ 2.962e-06 2.533e-06 -5.528 -5.596 -0.068 (0) - FeH2PO4+ 2.895e-06 2.477e-06 -5.538 -5.606 -0.068 (0) - MgH2PO4+ 1.007e-06 8.612e-07 -5.997 -6.065 -0.068 (0) - NaHPO4- 7.524e-07 6.436e-07 -6.124 -6.191 -0.068 35.74 - CaPO4- 6.477e-07 5.541e-07 -6.189 -6.256 -0.068 (0) - MgPO4- 2.332e-07 1.995e-07 -6.632 -6.700 -0.068 (0) + H2PO4- 6.624e-05 5.667e-05 -4.179 -4.247 -0.068 33.66 + HPO4-2 6.100e-05 3.230e-05 -4.215 -4.491 -0.276 7.49 + CaHPO4 3.100e-05 3.122e-05 -4.509 -4.506 0.003 (0) + MgHPO4 1.119e-05 1.127e-05 -4.951 -4.948 0.003 (0) + FeHPO4 1.113e-05 1.122e-05 -4.953 -4.950 0.003 (0) + CaH2PO4+ 2.962e-06 2.534e-06 -5.528 -5.596 -0.068 (0) + FeH2PO4+ 2.896e-06 2.477e-06 -5.538 -5.606 -0.068 (0) + MgH2PO4+ 1.007e-06 8.614e-07 -5.997 -6.065 -0.068 (0) + NaHPO4- 7.524e-07 6.437e-07 -6.124 -6.191 -0.068 35.73 + CaPO4- 6.479e-07 5.543e-07 -6.188 -6.256 -0.068 (0) + MgPO4- 2.333e-07 1.996e-07 -6.632 -6.700 -0.068 (0) KHPO4- 2.379e-08 2.035e-08 -7.624 -7.691 -0.068 39.50 - H3PO4 6.905e-10 6.957e-10 -9.161 -9.158 0.003 46.42 - PO4-3 4.806e-10 1.074e-10 -9.318 -9.969 -0.651 -21.03 - FeH2PO4+2 1.029e-12 5.510e-13 -11.988 -12.259 -0.271 (0) - FeHPO4+ 2.240e-13 1.911e-13 -12.650 -12.719 -0.069 (0) + H3PO4 6.906e-10 6.957e-10 -9.161 -9.158 0.003 46.42 + PO4-3 4.803e-10 1.074e-10 -9.318 -9.969 -0.651 -21.03 + FeH2PO4+2 1.029e-12 5.511e-13 -11.988 -12.259 -0.271 (0) + FeHPO4+ 2.241e-13 1.911e-13 -12.650 -12.719 -0.069 (0) S(6) 9.600e-06 - SO4-2 7.072e-06 3.733e-06 -5.150 -5.428 -0.277 17.70 - CaSO4 1.377e-06 1.387e-06 -5.861 -5.858 0.003 6.82 - NaSO4- 6.231e-07 5.333e-07 -6.205 -6.273 -0.068 -13.88 - MgSO4 4.138e-07 4.199e-07 -6.383 -6.377 0.006 -14.22 - AmmHSO4- 4.721e-08 4.045e-08 -7.326 -7.393 -0.067 -11.31 - FeSO4 4.349e-08 4.381e-08 -7.362 -7.358 0.003 38.08 - KSO4- 2.039e-08 1.769e-08 -7.690 -7.752 -0.062 12.52 - MnSO4 2.495e-09 2.514e-09 -8.603 -8.600 0.003 30.61 - HSO4- 3.177e-11 2.698e-11 -10.498 -10.569 -0.071 39.08 - Mg(SO4)2-2 1.225e-11 6.860e-12 -10.912 -11.164 -0.252 10.10 - CaHSO4+ 8.949e-13 7.602e-13 -12.048 -12.119 -0.071 (0) - FeHSO4+ 3.331e-14 2.829e-14 -13.477 -13.548 -0.071 (0) - FeSO4+ 1.237e-15 1.055e-15 -14.908 -14.977 -0.069 (0) - Fe(SO4)2- 9.561e-20 8.122e-20 -19.019 -19.090 -0.071 (0) - FeHSO4+2 5.656e-22 2.944e-22 -21.248 -21.531 -0.284 (0) + SO4-2 7.073e-06 3.735e-06 -5.150 -5.428 -0.277 17.70 + CaSO4 1.378e-06 1.388e-06 -5.861 -5.857 0.003 6.82 + NaSO4- 6.233e-07 5.336e-07 -6.205 -6.273 -0.067 -13.88 + MgSO4 4.141e-07 4.202e-07 -6.383 -6.377 0.006 -14.22 + AmmHSO4- 4.459e-08 3.821e-08 -7.351 -7.418 -0.067 -11.32 + FeSO4 4.352e-08 4.384e-08 -7.361 -7.358 0.003 38.08 + KSO4- 2.040e-08 1.770e-08 -7.690 -7.752 -0.062 12.52 + MnSO4 2.497e-09 2.515e-09 -8.603 -8.599 0.003 30.61 + HSO4- 3.178e-11 2.700e-11 -10.498 -10.569 -0.071 39.08 + Mg(SO4)2-2 1.226e-11 6.868e-12 -10.912 -11.163 -0.252 10.09 + CaHSO4+ 8.955e-13 7.607e-13 -12.048 -12.119 -0.071 (0) + FeHSO4+ 3.333e-14 2.831e-14 -13.477 -13.548 -0.071 (0) + FeSO4+ 1.238e-15 1.056e-15 -14.907 -14.976 -0.069 (0) + Fe(SO4)2- 9.570e-20 8.130e-20 -19.019 -19.090 -0.071 (0) + FeHSO4+2 5.657e-22 2.946e-22 -21.247 -21.531 -0.283 (0) Si 5.746e-04 - H4SiO4 5.740e-04 5.783e-04 -3.241 -3.238 0.003 53.60 - H3SiO4- 5.778e-07 4.891e-07 -6.238 -6.311 -0.072 27.54 - H2SiO4-2 2.219e-13 1.188e-13 -12.654 -12.925 -0.271 (0) - SiF6-2 1.799e-31 9.523e-32 -30.745 -31.021 -0.276 41.73 + H4SiO4 5.740e-04 5.782e-04 -3.241 -3.238 0.003 53.60 + H3SiO4- 5.777e-07 4.891e-07 -6.238 -6.311 -0.072 27.54 + H2SiO4-2 2.218e-13 1.188e-13 -12.654 -12.925 -0.271 (0) + SiF6-2 1.799e-31 9.528e-32 -30.745 -31.021 -0.276 41.73 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(283 K, 1 atm) - Amm(g) -7.74 -5.62 2.12 Amm + Amm(g) -7.76 -5.65 2.12 Amm Anhydrite -3.93 -8.06 -4.13 CaSO4 Aragonite 0.30 -7.96 -8.26 CaCO3 Arcanite -10.31 -12.41 -2.10 K2SO4 @@ -880,7 +880,7 @@ Si 5.746e-04 Hematite 17.97 15.11 -2.85 Fe2O3 Hexahydrite -7.05 -8.63 -1.59 MgSO4:6H2O Hydroxyapatite 3.44 1.38 -2.07 Ca5(PO4)3OH - Jarosite-K -4.64 -12.68 -8.04 KFe3(SO4)2(OH)6 + Jarosite-K -4.64 -12.67 -8.04 KFe3(SO4)2(OH)6 Kieserite -7.33 -8.63 -1.31 MgSO4:H2O Manganite -5.64 19.70 25.34 MnOOH Melanterite -7.09 -9.49 -2.40 FeSO4:7H2O @@ -913,7 +913,7 @@ Initial solution 4. Elements Molality Moles Alkalinity 2.109e-02 2.109e-02 - Amm 1.175e-03 1.175e-03 + Amm 1.109e-03 1.109e-03 Ca 5.404e-03 5.404e-03 Cl 1.685e-02 1.685e-02 F 8.463e-06 8.463e-06 @@ -931,20 +931,20 @@ Initial solution 4. pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 10°C) = 2494 + Specific Conductance (µS/cm, 10°C) = 2491 Density (g/cm³) = 1.00179 Volume (L) = 1.00116 Viscosity (mPa s) = 1.31562 Activity of water = 0.999 - Ionic strength (mol/kgw) = 4.404e-02 + Ionic strength (mol/kgw) = 4.400e-02 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 2.582e-02 Total CO2 (mol/kg) = 2.582e-02 Temperature (°C) = 10.30 - Electrical balance (eq) = -1.319e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -1.79 + Electrical balance (eq) = -1.384e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -1.88 Iterations = 10 (42 overall) - Total H = 1.110369e+02 + Total H = 1.110368e+02 Total O = 5.558191e+01 ----------------------------Distribution of species---------------------------- @@ -955,177 +955,177 @@ Initial solution 4. H+ 1.161e-07 1.000e-07 -6.935 -7.000 -0.065 0.00 OH- 3.664e-08 3.017e-08 -7.436 -7.520 -0.084 -4.79 H2O 5.551e+01 9.988e-01 1.744 -0.001 0.000 18.02 -Amm 1.175e-03 - AmmH+ 1.173e-03 9.549e-04 -2.931 -3.020 -0.089 17.28 - Amm 1.803e-06 1.822e-06 -5.744 -5.740 0.004 23.53 - AmmHSO4- 1.139e-07 9.570e-08 -6.943 -7.019 -0.076 -9.89 +Amm 1.109e-03 + AmmH+ 1.107e-03 9.016e-04 -2.956 -3.045 -0.089 17.28 + Amm 1.703e-06 1.720e-06 -5.769 -5.764 0.004 23.53 + AmmHSO4- 1.076e-07 9.038e-08 -6.968 -7.044 -0.076 -9.90 C(4) 2.582e-02 HCO3- 2.030e-02 1.703e-02 -1.693 -1.769 -0.076 23.10 - CO2 4.889e-03 4.921e-03 -2.311 -2.308 0.003 33.68 + CO2 4.889e-03 4.922e-03 -2.311 -2.308 0.003 33.68 MgHCO3+ 2.083e-04 1.724e-04 -3.681 -3.763 -0.082 5.03 - NaHCO3 1.534e-04 1.565e-04 -3.814 -3.806 0.009 31.85 - FeHCO3+ 1.155e-04 9.613e-05 -3.937 -4.017 -0.080 (0) - CaHCO3+ 1.025e-04 8.644e-05 -3.989 -4.063 -0.074 122.02 - CaCO3 1.970e-05 1.990e-05 -4.705 -4.701 0.004 -14.65 + NaHCO3 1.534e-04 1.565e-04 -3.814 -3.805 0.009 31.85 + FeHCO3+ 1.155e-04 9.615e-05 -3.937 -4.017 -0.080 (0) + CaHCO3+ 1.025e-04 8.646e-05 -3.989 -4.063 -0.074 122.02 + CaCO3 1.971e-05 1.991e-05 -4.705 -4.701 0.004 -14.65 CO3-2 1.128e-05 5.585e-06 -4.948 -5.253 -0.305 -5.53 - MnHCO3+ 9.471e-06 7.917e-06 -5.024 -5.101 -0.078 (0) - FeCO3 7.488e-06 7.564e-06 -5.126 -5.121 0.004 (0) - MgCO3 3.797e-06 3.836e-06 -5.421 -5.416 0.004 -17.07 - KHCO3 3.072e-06 3.075e-06 -5.513 -5.512 0.000 40.92 - MnCO3 2.291e-06 2.314e-06 -5.640 -5.636 0.004 (0) - (CO2)2 2.594e-07 2.621e-07 -6.586 -6.582 0.004 67.36 + MnHCO3+ 9.472e-06 7.918e-06 -5.024 -5.101 -0.078 (0) + FeCO3 7.489e-06 7.565e-06 -5.126 -5.121 0.004 (0) + MgCO3 3.798e-06 3.837e-06 -5.420 -5.416 0.004 -17.07 + KHCO3 3.073e-06 3.076e-06 -5.512 -5.512 0.000 40.92 + MnCO3 2.291e-06 2.315e-06 -5.640 -5.636 0.004 (0) + (CO2)2 2.595e-07 2.621e-07 -6.586 -6.582 0.004 67.36 Ca 5.404e-03 - Ca+2 5.244e-03 2.603e-03 -2.280 -2.585 -0.304 -18.00 - CaHCO3+ 1.025e-04 8.644e-05 -3.989 -4.063 -0.074 122.02 - CaHPO4 2.908e-05 2.938e-05 -4.536 -4.532 0.004 (0) - CaCO3 1.970e-05 1.990e-05 -4.705 -4.701 0.004 -14.65 - CaSO4 4.668e-06 4.716e-06 -5.331 -5.326 0.004 6.80 - CaH2PO4+ 2.846e-06 2.387e-06 -5.546 -5.622 -0.076 (0) - CaPO4- 6.191e-07 5.194e-07 -6.208 -6.285 -0.076 (0) - CaOH+ 5.185e-09 4.315e-09 -8.285 -8.365 -0.080 (0) - CaHSO4+ 3.098e-12 2.578e-12 -11.509 -11.589 -0.080 (0) + Ca+2 5.244e-03 2.603e-03 -2.280 -2.584 -0.304 -18.01 + CaHCO3+ 1.025e-04 8.646e-05 -3.989 -4.063 -0.074 122.02 + CaHPO4 2.909e-05 2.939e-05 -4.536 -4.532 0.004 (0) + CaCO3 1.971e-05 1.991e-05 -4.705 -4.701 0.004 -14.65 + CaSO4 4.670e-06 4.718e-06 -5.331 -5.326 0.004 6.80 + CaH2PO4+ 2.846e-06 2.388e-06 -5.546 -5.622 -0.076 (0) + CaPO4- 6.192e-07 5.195e-07 -6.208 -6.284 -0.076 (0) + CaOH+ 5.186e-09 4.315e-09 -8.285 -8.365 -0.080 (0) + CaHSO4+ 3.100e-12 2.579e-12 -11.509 -11.588 -0.080 (0) Cl 1.685e-02 Cl- 1.685e-02 1.392e-02 -1.773 -1.856 -0.083 17.54 - FeCl+ 1.304e-06 1.085e-06 -5.885 -5.965 -0.080 (0) + FeCl+ 1.304e-06 1.085e-06 -5.885 -5.964 -0.080 (0) MnCl+ 3.540e-07 2.959e-07 -6.451 -6.529 -0.078 -7.89 - MnCl2 1.780e-09 1.798e-09 -8.750 -8.745 0.004 108.66 - HCl 5.032e-10 5.254e-10 -9.298 -9.279 0.019 (0) - MnCl3- 8.249e-12 6.895e-12 -11.084 -11.161 -0.078 44.08 - FeCl+2 1.219e-14 5.951e-15 -13.914 -14.225 -0.311 (0) - FeCl2+ 7.229e-16 6.042e-16 -15.141 -15.219 -0.078 (0) - FeCl3 8.327e-19 8.412e-19 -18.080 -18.075 0.004 (0) + MnCl2 1.780e-09 1.798e-09 -8.749 -8.745 0.004 108.66 + HCl 5.033e-10 5.254e-10 -9.298 -9.279 0.019 (0) + MnCl3- 8.251e-12 6.897e-12 -11.084 -11.161 -0.078 44.08 + FeCl+2 1.219e-14 5.952e-15 -13.914 -14.225 -0.311 (0) + FeCl2+ 7.230e-16 6.043e-16 -15.141 -15.219 -0.078 (0) + FeCl3 8.329e-19 8.414e-19 -18.079 -18.075 0.004 (0) F 8.463e-06 F- 8.037e-06 6.619e-06 -5.095 -5.179 -0.084 -1.52 - MgF+ 3.584e-07 2.981e-07 -6.446 -6.526 -0.080 -10.51 - NaF 6.174e-08 6.237e-08 -7.209 -7.205 0.004 6.57 - FeF+ 4.491e-09 3.737e-09 -8.348 -8.427 -0.080 (0) - HF 7.606e-10 7.683e-10 -9.119 -9.114 0.004 11.66 + MgF+ 3.584e-07 2.982e-07 -6.446 -6.525 -0.080 -10.51 + NaF 6.175e-08 6.237e-08 -7.209 -7.205 0.004 6.57 + FeF+ 4.492e-09 3.738e-09 -8.348 -8.427 -0.080 (0) + HF 7.606e-10 7.684e-10 -9.119 -9.114 0.004 11.66 MnF+ 2.858e-10 2.389e-10 -9.544 -9.622 -0.078 (0) FeF+2 3.921e-13 1.914e-13 -12.407 -12.718 -0.311 (0) - FeF2+ 5.021e-14 4.197e-14 -13.299 -13.377 -0.078 (0) - HF2- 2.034e-14 1.693e-14 -13.692 -13.771 -0.080 21.26 - FeF3 4.135e-16 4.177e-16 -15.383 -15.379 0.004 (0) - SiF6-2 5.841e-32 2.851e-32 -31.234 -31.545 -0.311 41.81 + FeF2+ 5.022e-14 4.198e-14 -13.299 -13.377 -0.078 (0) + HF2- 2.035e-14 1.693e-14 -13.692 -13.771 -0.080 21.26 + FeF3 4.136e-16 4.178e-16 -15.383 -15.379 0.004 (0) + SiF6-2 5.841e-32 2.852e-32 -31.234 -31.545 -0.311 41.80 Fe(2) 2.439e-04 - FeHCO3+ 1.155e-04 9.613e-05 -3.937 -4.017 -0.080 (0) - Fe+2 1.117e-04 5.646e-05 -3.952 -4.248 -0.296 -22.87 - FeCO3 7.488e-06 7.564e-06 -5.126 -5.121 0.004 (0) - FeHPO4 6.115e-06 6.177e-06 -5.214 -5.209 0.004 (0) + FeHCO3+ 1.155e-04 9.615e-05 -3.937 -4.017 -0.080 (0) + Fe+2 1.117e-04 5.647e-05 -3.952 -4.248 -0.296 -22.87 + FeCO3 7.489e-06 7.565e-06 -5.126 -5.121 0.004 (0) + FeHPO4 6.115e-06 6.178e-06 -5.214 -5.209 0.004 (0) FeH2PO4+ 1.628e-06 1.366e-06 -5.788 -5.865 -0.076 (0) - FeCl+ 1.304e-06 1.085e-06 -5.885 -5.965 -0.080 (0) - FeSO4 8.570e-08 8.658e-08 -7.067 -7.063 0.004 38.42 - FeOH+ 6.719e-08 5.616e-08 -7.173 -7.251 -0.078 (0) - FeF+ 4.491e-09 3.737e-09 -8.348 -8.427 -0.080 (0) + FeCl+ 1.304e-06 1.085e-06 -5.885 -5.964 -0.080 (0) + FeSO4 8.574e-08 8.661e-08 -7.067 -7.062 0.004 38.42 + FeOH+ 6.719e-08 5.617e-08 -7.173 -7.251 -0.078 (0) + FeF+ 4.492e-09 3.738e-09 -8.348 -8.427 -0.080 (0) Fe(OH)2 1.232e-12 1.244e-12 -11.910 -11.905 0.004 (0) - FeHSO4+ 6.721e-14 5.592e-14 -13.173 -13.252 -0.080 (0) + FeHSO4+ 6.723e-14 5.594e-14 -13.172 -13.252 -0.080 (0) Fe(OH)3- 4.745e-16 3.966e-16 -15.324 -15.402 -0.078 (0) Fe(3) 2.037e-06 Fe(OH)2+ 1.315e-06 1.103e-06 -5.881 -5.957 -0.076 (0) - Fe(OH)3 7.162e-07 7.235e-07 -6.145 -6.141 0.004 (0) - Fe(OH)4- 4.220e-09 3.540e-09 -8.375 -8.451 -0.076 (0) - FeOH+2 1.229e-09 5.997e-10 -8.911 -9.222 -0.311 (0) - FeH2PO4+2 6.063e-13 3.002e-13 -12.217 -12.523 -0.305 (0) + Fe(OH)3 7.163e-07 7.236e-07 -6.145 -6.140 0.004 (0) + Fe(OH)4- 4.221e-09 3.541e-09 -8.375 -8.451 -0.076 (0) + FeOH+2 1.228e-09 5.997e-10 -8.911 -9.222 -0.311 (0) + FeH2PO4+2 6.063e-13 3.003e-13 -12.217 -12.523 -0.305 (0) FeF+2 3.921e-13 1.914e-13 -12.407 -12.718 -0.311 (0) - FeHPO4+ 1.235e-13 1.032e-13 -12.908 -12.986 -0.078 (0) - Fe+3 8.828e-14 2.311e-14 -13.054 -13.636 -0.582 (0) - FeF2+ 5.021e-14 4.197e-14 -13.299 -13.377 -0.078 (0) - FeCl+2 1.219e-14 5.951e-15 -13.914 -14.225 -0.311 (0) - FeSO4+ 2.463e-15 2.059e-15 -14.609 -14.686 -0.078 (0) - FeCl2+ 7.229e-16 6.042e-16 -15.141 -15.219 -0.078 (0) - FeF3 4.135e-16 4.177e-16 -15.383 -15.379 0.004 (0) - Fe2(OH)2+4 3.470e-16 1.834e-17 -15.460 -16.737 -1.277 (0) - Fe3(OH)4+5 1.742e-18 1.761e-20 -17.759 -19.754 -1.995 (0) - FeCl3 8.327e-19 8.412e-19 -18.080 -18.075 0.004 (0) - Fe(SO4)2- 5.829e-19 4.850e-19 -18.234 -18.314 -0.080 (0) - FeHSO4+2 1.199e-21 5.749e-22 -20.921 -21.240 -0.319 (0) + FeHPO4+ 1.235e-13 1.033e-13 -12.908 -12.986 -0.078 (0) + Fe+3 8.826e-14 2.311e-14 -13.054 -13.636 -0.582 (0) + FeF2+ 5.022e-14 4.198e-14 -13.299 -13.377 -0.078 (0) + FeCl+2 1.219e-14 5.952e-15 -13.914 -14.225 -0.311 (0) + FeSO4+ 2.464e-15 2.059e-15 -14.608 -14.686 -0.078 (0) + FeCl2+ 7.230e-16 6.043e-16 -15.141 -15.219 -0.078 (0) + FeF3 4.136e-16 4.178e-16 -15.383 -15.379 0.004 (0) + Fe2(OH)2+4 3.468e-16 1.834e-17 -15.460 -16.737 -1.277 (0) + Fe3(OH)4+5 1.740e-18 1.761e-20 -17.759 -19.754 -1.995 (0) + FeCl3 8.329e-19 8.414e-19 -18.079 -18.075 0.004 (0) + Fe(SO4)2- 5.833e-19 4.854e-19 -18.234 -18.314 -0.080 (0) + FeHSO4+2 1.199e-21 5.752e-22 -20.921 -21.240 -0.319 (0) H(0) 1.635e-25 H2 8.175e-26 8.258e-26 -25.088 -25.083 0.004 28.62 K 6.334e-04 K+ 6.302e-04 5.198e-04 -3.201 -3.284 -0.084 8.55 - KHCO3 3.072e-06 3.075e-06 -5.513 -5.512 0.000 40.92 - KSO4- 1.020e-07 8.721e-08 -6.991 -7.059 -0.068 12.49 + KHCO3 3.073e-06 3.076e-06 -5.512 -5.512 0.000 40.92 + KSO4- 1.020e-07 8.724e-08 -6.991 -7.059 -0.068 12.49 KHPO4- 3.320e-08 2.785e-08 -7.479 -7.555 -0.076 39.56 Mg 2.009e-03 - Mg+2 1.779e-03 9.022e-04 -2.750 -3.045 -0.295 -20.83 + Mg+2 1.779e-03 9.023e-04 -2.750 -3.045 -0.295 -20.83 MgHCO3+ 2.083e-04 1.724e-04 -3.681 -3.763 -0.082 5.03 - MgHPO4 1.363e-05 1.377e-05 -4.866 -4.861 0.004 (0) - MgCO3 3.797e-06 3.836e-06 -5.421 -5.416 0.004 -17.07 - MgSO4 1.809e-06 1.847e-06 -5.742 -5.734 0.009 -14.33 + MgHPO4 1.363e-05 1.377e-05 -4.865 -4.861 0.004 (0) + MgCO3 3.798e-06 3.837e-06 -5.420 -5.416 0.004 -17.07 + MgSO4 1.810e-06 1.847e-06 -5.742 -5.733 0.009 -14.33 MgH2PO4+ 1.256e-06 1.054e-06 -5.901 -5.977 -0.076 (0) - MgF+ 3.584e-07 2.981e-07 -6.446 -6.526 -0.080 -10.51 - MgPO4- 2.895e-07 2.428e-07 -6.538 -6.615 -0.076 (0) - MgOH+ 9.565e-09 8.098e-09 -8.019 -8.092 -0.072 (0) - Mg(SO4)2-2 1.771e-10 9.283e-11 -9.752 -10.032 -0.281 11.84 + MgF+ 3.584e-07 2.982e-07 -6.446 -6.525 -0.080 -10.51 + MgPO4- 2.895e-07 2.429e-07 -6.538 -6.615 -0.076 (0) + MgOH+ 9.566e-09 8.099e-09 -8.019 -8.092 -0.072 (0) + Mg(SO4)2-2 1.772e-10 9.290e-11 -9.751 -10.032 -0.281 11.84 Mn(2) 2.245e-05 Mn+2 1.032e-05 5.217e-06 -4.986 -5.283 -0.296 -19.29 - MnHCO3+ 9.471e-06 7.917e-06 -5.024 -5.101 -0.078 (0) - MnCO3 2.291e-06 2.314e-06 -5.640 -5.636 0.004 (0) + MnHCO3+ 9.472e-06 7.918e-06 -5.024 -5.101 -0.078 (0) + MnCO3 2.291e-06 2.315e-06 -5.640 -5.636 0.004 (0) MnCl+ 3.540e-07 2.959e-07 -6.451 -6.529 -0.078 -7.89 - MnSO4 7.822e-09 7.902e-09 -8.107 -8.102 0.004 30.75 - MnCl2 1.780e-09 1.798e-09 -8.750 -8.745 0.004 108.66 + MnSO4 7.825e-09 7.905e-09 -8.106 -8.102 0.004 30.75 + MnCl2 1.780e-09 1.798e-09 -8.749 -8.745 0.004 108.66 MnOH+ 4.543e-10 3.798e-10 -9.343 -9.420 -0.078 (0) MnF+ 2.858e-10 2.389e-10 -9.544 -9.622 -0.078 (0) - MnCl3- 8.249e-12 6.895e-12 -11.084 -11.161 -0.078 44.08 - Mn(NO3)2 4.210e-14 4.253e-14 -13.376 -13.371 0.004 45.87 - Mn(OH)3- 9.856e-20 8.238e-20 -19.006 -19.084 -0.078 (0) -Mn(3) 6.438e-28 - Mn+3 6.438e-28 1.685e-28 -27.191 -27.773 -0.582 (0) + MnCl3- 8.251e-12 6.897e-12 -11.084 -11.161 -0.078 44.08 + Mn(NO3)2 4.211e-14 4.254e-14 -13.376 -13.371 0.004 45.87 + Mn(OH)3- 9.856e-20 8.239e-20 -19.006 -19.084 -0.078 (0) +Mn(3) 6.437e-28 + Mn+3 6.437e-28 1.685e-28 -27.191 -27.773 -0.582 (0) N(5) 5.430e-05 NO3- 5.430e-05 4.448e-05 -4.265 -4.352 -0.087 27.86 - Mn(NO3)2 4.210e-14 4.253e-14 -13.376 -13.371 0.004 45.87 + Mn(NO3)2 4.211e-14 4.254e-14 -13.376 -13.371 0.004 45.87 Na 1.976e-02 - Na+ 1.960e-02 1.637e-02 -1.708 -1.786 -0.078 -2.19 - NaHCO3 1.534e-04 1.565e-04 -3.814 -3.806 0.009 31.85 - NaSO4- 3.111e-06 2.612e-06 -5.507 -5.583 -0.076 -12.47 + Na+ 1.960e-02 1.638e-02 -1.708 -1.786 -0.078 -2.19 + NaHCO3 1.534e-04 1.565e-04 -3.814 -3.805 0.009 31.85 + NaSO4- 3.112e-06 2.613e-06 -5.507 -5.583 -0.076 -12.47 NaHPO4- 1.046e-06 8.774e-07 -5.980 -6.057 -0.076 36.42 - NaF 6.174e-08 6.237e-08 -7.209 -7.205 0.004 6.57 + NaF 6.175e-08 6.237e-08 -7.209 -7.205 0.004 6.57 NaOH 4.891e-20 4.941e-20 -19.311 -19.306 0.004 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -47.209 -47.205 0.004 28.98 P 1.704e-04 H2PO4- 5.754e-05 4.827e-05 -4.240 -4.316 -0.076 33.70 - HPO4-2 5.630e-05 2.748e-05 -4.249 -4.561 -0.311 7.59 - CaHPO4 2.908e-05 2.938e-05 -4.536 -4.532 0.004 (0) - MgHPO4 1.363e-05 1.377e-05 -4.866 -4.861 0.004 (0) - FeHPO4 6.115e-06 6.177e-06 -5.214 -5.209 0.004 (0) - CaH2PO4+ 2.846e-06 2.387e-06 -5.546 -5.622 -0.076 (0) + HPO4-2 5.629e-05 2.748e-05 -4.250 -4.561 -0.311 7.59 + CaHPO4 2.909e-05 2.939e-05 -4.536 -4.532 0.004 (0) + MgHPO4 1.363e-05 1.377e-05 -4.865 -4.861 0.004 (0) + FeHPO4 6.115e-06 6.178e-06 -5.214 -5.209 0.004 (0) + CaH2PO4+ 2.846e-06 2.388e-06 -5.546 -5.622 -0.076 (0) FeH2PO4+ 1.628e-06 1.366e-06 -5.788 -5.865 -0.076 (0) MgH2PO4+ 1.256e-06 1.054e-06 -5.901 -5.977 -0.076 (0) NaHPO4- 1.046e-06 8.774e-07 -5.980 -6.057 -0.076 36.42 - CaPO4- 6.191e-07 5.194e-07 -6.208 -6.285 -0.076 (0) - MgPO4- 2.895e-07 2.428e-07 -6.538 -6.615 -0.076 (0) + CaPO4- 6.192e-07 5.195e-07 -6.208 -6.284 -0.076 (0) + MgPO4- 2.895e-07 2.429e-07 -6.538 -6.615 -0.076 (0) KHPO4- 3.320e-08 2.785e-08 -7.479 -7.555 -0.076 39.56 - H3PO4 5.850e-10 5.910e-10 -9.233 -9.228 0.004 46.40 - PO4-3 4.981e-10 9.096e-11 -9.303 -10.041 -0.738 -20.80 - FeH2PO4+2 6.063e-13 3.002e-13 -12.217 -12.523 -0.305 (0) - FeHPO4+ 1.235e-13 1.032e-13 -12.908 -12.986 -0.078 (0) + H3PO4 5.851e-10 5.910e-10 -9.233 -9.228 0.004 46.40 + PO4-3 4.979e-10 9.096e-11 -9.303 -10.041 -0.738 -20.80 + FeH2PO4+2 6.063e-13 3.003e-13 -12.217 -12.523 -0.305 (0) + FeHPO4+ 1.235e-13 1.033e-13 -12.908 -12.986 -0.078 (0) S(6) 3.343e-05 - SO4-2 2.353e-05 1.144e-05 -4.628 -4.942 -0.313 18.57 - CaSO4 4.668e-06 4.716e-06 -5.331 -5.326 0.004 6.80 - NaSO4- 3.111e-06 2.612e-06 -5.507 -5.583 -0.076 -12.47 - MgSO4 1.809e-06 1.847e-06 -5.742 -5.734 0.009 -14.33 - AmmHSO4- 1.139e-07 9.570e-08 -6.943 -7.019 -0.076 -9.89 - KSO4- 1.020e-07 8.721e-08 -6.991 -7.059 -0.068 12.49 - FeSO4 8.570e-08 8.658e-08 -7.067 -7.063 0.004 38.42 - MnSO4 7.822e-09 7.902e-09 -8.107 -8.102 0.004 30.75 - Mg(SO4)2-2 1.771e-10 9.283e-11 -9.752 -10.032 -0.281 11.84 - HSO4- 9.900e-11 8.238e-11 -10.004 -10.084 -0.080 39.08 - CaHSO4+ 3.098e-12 2.578e-12 -11.509 -11.589 -0.080 (0) - FeHSO4+ 6.721e-14 5.592e-14 -13.173 -13.252 -0.080 (0) - FeSO4+ 2.463e-15 2.059e-15 -14.609 -14.686 -0.078 (0) - Fe(SO4)2- 5.829e-19 4.850e-19 -18.234 -18.314 -0.080 (0) - FeHSO4+2 1.199e-21 5.749e-22 -20.921 -21.240 -0.319 (0) + SO4-2 2.353e-05 1.144e-05 -4.628 -4.941 -0.313 18.57 + CaSO4 4.670e-06 4.718e-06 -5.331 -5.326 0.004 6.80 + NaSO4- 3.112e-06 2.613e-06 -5.507 -5.583 -0.076 -12.47 + MgSO4 1.810e-06 1.847e-06 -5.742 -5.733 0.009 -14.33 + AmmHSO4- 1.076e-07 9.038e-08 -6.968 -7.044 -0.076 -9.90 + KSO4- 1.020e-07 8.724e-08 -6.991 -7.059 -0.068 12.49 + FeSO4 8.574e-08 8.661e-08 -7.067 -7.062 0.004 38.42 + MnSO4 7.825e-09 7.905e-09 -8.106 -8.102 0.004 30.75 + Mg(SO4)2-2 1.772e-10 9.290e-11 -9.751 -10.032 -0.281 11.84 + HSO4- 9.903e-11 8.241e-11 -10.004 -10.084 -0.080 39.08 + CaHSO4+ 3.100e-12 2.579e-12 -11.509 -11.588 -0.080 (0) + FeHSO4+ 6.723e-14 5.594e-14 -13.172 -13.252 -0.080 (0) + FeSO4+ 2.464e-15 2.059e-15 -14.608 -14.686 -0.078 (0) + Fe(SO4)2- 5.833e-19 4.854e-19 -18.234 -18.314 -0.080 (0) + FeHSO4+2 1.199e-21 5.752e-22 -20.921 -21.240 -0.319 (0) Si 5.321e-04 H4SiO4 5.316e-04 5.370e-04 -3.274 -3.270 0.004 53.63 H3SiO4- 5.441e-07 4.504e-07 -6.264 -6.346 -0.082 27.55 - H2SiO4-2 2.175e-13 1.077e-13 -12.662 -12.968 -0.305 (0) - SiF6-2 5.841e-32 2.851e-32 -31.234 -31.545 -0.311 41.81 + H2SiO4-2 2.175e-13 1.077e-13 -12.663 -12.968 -0.305 (0) + SiF6-2 5.841e-32 2.852e-32 -31.234 -31.545 -0.311 41.80 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(283 K, 1 atm) - Amm(g) -7.86 -5.74 2.12 Amm + Amm(g) -7.89 -5.76 2.12 Amm Anhydrite -3.40 -7.53 -4.12 CaSO4 Aragonite 0.42 -7.84 -8.26 CaCO3 Arcanite -9.41 -11.51 -2.10 K2SO4 @@ -1179,7 +1179,7 @@ Initial solution 5. Elements Molality Moles Alkalinity 2.121e-02 2.121e-02 - Amm 9.615e-04 9.615e-04 + Amm 9.078e-04 9.078e-04 Ca 7.009e-03 7.009e-03 Cl 2.764e-02 2.764e-02 F 7.786e-06 7.786e-06 @@ -1196,20 +1196,20 @@ Initial solution 5. pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 10°C) = 3312 + Specific Conductance (µS/cm, 10°C) = 3310 Density (g/cm³) = 1.00225 Volume (L) = 1.00131 - Viscosity (mPa s) = 1.31155 + Viscosity (mPa s) = 1.31156 Activity of water = 0.998 - Ionic strength (mol/kgw) = 5.713e-02 + Ionic strength (mol/kgw) = 5.710e-02 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 2.583e-02 Total CO2 (mol/kg) = 2.583e-02 Temperature (°C) = 10.50 - Electrical balance (eq) = -1.102e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -1.16 + Electrical balance (eq) = -1.156e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -1.22 Iterations = 10 (52 overall) - Total H = 1.110367e+02 + Total H = 1.110366e+02 Total O = 5.558175e+01 ----------------------------Distribution of species---------------------------- @@ -1219,174 +1219,174 @@ Initial solution 5. H+ 1.175e-07 1.000e-07 -6.930 -7.000 -0.070 0.00 OH- 3.808e-08 3.070e-08 -7.419 -7.513 -0.094 -4.74 - H2O 5.551e+01 9.984e-01 1.744 -0.001 0.000 18.02 -Amm 9.615e-04 - AmmH+ 9.600e-04 7.632e-04 -3.018 -3.117 -0.100 17.33 - Amm 1.460e-06 1.479e-06 -5.836 -5.830 0.006 23.55 - AmmHSO4- 6.050e-08 4.992e-08 -7.218 -7.302 -0.083 -8.31 + H2O 5.551e+01 9.985e-01 1.744 -0.001 0.000 18.02 +Amm 9.078e-04 + AmmH+ 9.064e-04 7.205e-04 -3.043 -3.142 -0.100 17.33 + Amm 1.378e-06 1.396e-06 -5.861 -5.855 0.006 23.55 + AmmHSO4- 5.713e-08 4.715e-08 -7.243 -7.327 -0.083 -8.31 C(4) 2.583e-02 HCO3- 2.027e-02 1.672e-02 -1.693 -1.777 -0.084 23.18 - CO2 4.770e-03 4.812e-03 -2.321 -2.318 0.004 33.69 + CO2 4.771e-03 4.812e-03 -2.321 -2.318 0.004 33.69 MgHCO3+ 2.762e-04 2.241e-04 -3.559 -3.650 -0.091 5.05 - NaHCO3 1.942e-04 1.994e-04 -3.712 -3.700 0.011 31.85 - CaHCO3+ 1.257e-04 1.042e-04 -3.901 -3.982 -0.081 122.04 + NaHCO3 1.943e-04 1.994e-04 -3.712 -3.700 0.011 31.85 + CaHCO3+ 1.257e-04 1.043e-04 -3.901 -3.982 -0.081 122.04 FeHCO3+ 1.181e-04 9.651e-05 -3.928 -4.015 -0.088 (0) - CaCO3 2.363e-05 2.394e-05 -4.627 -4.621 0.006 -14.65 + CaCO3 2.364e-05 2.395e-05 -4.626 -4.621 0.006 -14.65 MnHCO3+ 1.216e-05 9.980e-06 -4.915 -5.001 -0.086 (0) - CO3-2 1.193e-05 5.514e-06 -4.923 -5.258 -0.335 -5.37 - FeCO3 7.537e-06 7.637e-06 -5.123 -5.117 0.006 (0) - MgCO3 4.963e-06 5.029e-06 -5.304 -5.299 0.006 -17.07 + CO3-2 1.193e-05 5.515e-06 -4.923 -5.258 -0.335 -5.37 + FeCO3 7.538e-06 7.638e-06 -5.123 -5.117 0.006 (0) + MgCO3 4.964e-06 5.030e-06 -5.304 -5.298 0.006 -17.07 KHCO3 4.120e-06 4.125e-06 -5.385 -5.385 0.001 40.92 - MnCO3 2.896e-06 2.934e-06 -5.538 -5.533 0.006 (0) + MnCO3 2.896e-06 2.934e-06 -5.538 -5.532 0.006 (0) (CO2)2 2.492e-07 2.525e-07 -6.603 -6.598 0.006 67.38 Ca 7.009e-03 Ca+2 6.823e-03 3.167e-03 -2.166 -2.499 -0.333 -17.94 - CaHCO3+ 1.257e-04 1.042e-04 -3.901 -3.982 -0.081 122.04 + CaHCO3+ 1.257e-04 1.043e-04 -3.901 -3.982 -0.081 122.04 CaHPO4 3.004e-05 3.044e-05 -4.522 -4.517 0.006 (0) - CaCO3 2.363e-05 2.394e-05 -4.627 -4.621 0.006 -14.65 - CaSO4 3.682e-06 3.731e-06 -5.434 -5.428 0.006 6.82 - CaH2PO4+ 2.996e-06 2.470e-06 -5.523 -5.607 -0.084 (0) - CaPO4- 6.553e-07 5.403e-07 -6.184 -6.267 -0.084 (0) - CaOH+ 6.420e-09 5.248e-09 -8.192 -8.280 -0.088 (0) - CaHSO4+ 2.501e-12 2.044e-12 -11.602 -11.689 -0.088 (0) + CaCO3 2.364e-05 2.395e-05 -4.626 -4.621 0.006 -14.65 + CaSO4 3.683e-06 3.732e-06 -5.434 -5.428 0.006 6.82 + CaH2PO4+ 2.996e-06 2.471e-06 -5.523 -5.607 -0.084 (0) + CaPO4- 6.554e-07 5.404e-07 -6.184 -6.267 -0.084 (0) + CaOH+ 6.421e-09 5.248e-09 -8.192 -8.280 -0.088 (0) + CaHSO4+ 2.502e-12 2.045e-12 -11.602 -11.689 -0.088 (0) Cl 2.764e-02 Cl- 2.764e-02 2.237e-02 -1.558 -1.650 -0.092 17.58 FeCl+ 2.181e-06 1.783e-06 -5.661 -5.749 -0.088 (0) - MnCl+ 7.437e-07 6.105e-07 -6.129 -6.214 -0.086 -7.79 - MnCl2 5.884e-09 5.962e-09 -8.230 -8.225 0.006 108.27 + MnCl+ 7.437e-07 6.106e-07 -6.129 -6.214 -0.086 -7.79 + MnCl2 5.885e-09 5.963e-09 -8.230 -8.225 0.006 108.27 HCl 7.974e-10 8.433e-10 -9.098 -9.074 0.024 (0) MnCl3- 4.475e-11 3.674e-11 -10.349 -10.435 -0.086 44.12 - FeCl+2 2.194e-14 9.968e-15 -13.659 -14.001 -0.343 (0) + FeCl+2 2.194e-14 9.969e-15 -13.659 -14.001 -0.343 (0) FeCl2+ 1.967e-15 1.615e-15 -14.706 -14.792 -0.086 (0) - FeCl3 3.565e-18 3.613e-18 -17.448 -17.442 0.006 (0) + FeCl3 3.566e-18 3.613e-18 -17.448 -17.442 0.006 (0) F 7.786e-06 F- 7.280e-06 5.869e-06 -5.138 -5.231 -0.094 -1.49 - MgF+ 4.304e-07 3.513e-07 -6.366 -6.454 -0.088 -10.49 + MgF+ 4.304e-07 3.514e-07 -6.366 -6.454 -0.088 -10.49 NaF 7.040e-08 7.133e-08 -7.152 -7.147 0.006 6.58 - FeF+ 4.145e-09 3.388e-09 -8.382 -8.470 -0.088 (0) + FeF+ 4.146e-09 3.389e-09 -8.382 -8.470 -0.088 (0) HF 6.746e-10 6.836e-10 -9.171 -9.165 0.006 11.67 MnF+ 3.313e-10 2.720e-10 -9.480 -9.565 -0.086 (0) - FeF+2 3.880e-13 1.762e-13 -12.411 -12.754 -0.343 (0) - FeF2+ 4.185e-14 3.435e-14 -13.378 -13.464 -0.086 (0) + FeF+2 3.880e-13 1.763e-13 -12.411 -12.754 -0.343 (0) + FeF2+ 4.185e-14 3.436e-14 -13.378 -13.464 -0.086 (0) HF2- 1.638e-14 1.339e-14 -13.786 -13.873 -0.088 21.30 - FeF3 2.995e-16 3.034e-16 -15.524 -15.518 0.006 (0) + FeF3 2.995e-16 3.035e-16 -15.524 -15.518 0.006 (0) SiF6-2 2.943e-32 1.337e-32 -31.531 -31.874 -0.343 41.93 Fe(2) 2.565e-04 - Fe+2 1.219e-04 5.773e-05 -3.914 -4.239 -0.325 -22.79 + Fe+2 1.219e-04 5.774e-05 -3.914 -4.239 -0.324 -22.79 FeHCO3+ 1.181e-04 9.651e-05 -3.928 -4.015 -0.088 (0) - FeCO3 7.537e-06 7.637e-06 -5.123 -5.117 0.006 (0) + FeCO3 7.538e-06 7.638e-06 -5.123 -5.117 0.006 (0) FeHPO4 5.286e-06 5.356e-06 -5.277 -5.271 0.006 (0) FeCl+ 2.181e-06 1.783e-06 -5.661 -5.749 -0.088 (0) FeH2PO4+ 1.435e-06 1.183e-06 -5.843 -5.927 -0.084 (0) - FeOH+ 7.109e-08 5.837e-08 -7.148 -7.234 -0.086 (0) - FeSO4 5.695e-08 5.771e-08 -7.244 -7.239 0.006 38.08 - FeF+ 4.145e-09 3.388e-09 -8.382 -8.470 -0.088 (0) + FeOH+ 7.110e-08 5.837e-08 -7.148 -7.234 -0.086 (0) + FeSO4 5.697e-08 5.772e-08 -7.244 -7.239 0.006 38.08 + FeF+ 4.146e-09 3.389e-09 -8.382 -8.470 -0.088 (0) Fe(OH)2 1.300e-12 1.318e-12 -11.886 -11.880 0.006 (0) - FeHSO4+ 4.559e-14 3.726e-14 -13.341 -13.429 -0.088 (0) + FeHSO4+ 4.560e-14 3.727e-14 -13.341 -13.429 -0.088 (0) Fe(OH)3- 5.126e-16 4.208e-16 -15.290 -15.376 -0.086 (0) Fe(3) 2.182e-06 Fe(OH)2+ 1.414e-06 1.166e-06 -5.850 -5.933 -0.084 (0) - Fe(OH)3 7.616e-07 7.717e-07 -6.118 -6.113 0.006 (0) - Fe(OH)4- 4.619e-09 3.808e-09 -8.335 -8.419 -0.084 (0) + Fe(OH)3 7.617e-07 7.718e-07 -6.118 -6.113 0.006 (0) + Fe(OH)4- 4.619e-09 3.809e-09 -8.335 -8.419 -0.084 (0) FeOH+2 1.384e-09 6.286e-10 -8.859 -9.202 -0.343 (0) FeH2PO4+2 5.694e-13 2.632e-13 -12.245 -12.580 -0.335 (0) - FeF+2 3.880e-13 1.762e-13 -12.411 -12.754 -0.343 (0) + FeF+2 3.880e-13 1.763e-13 -12.411 -12.754 -0.343 (0) FeHPO4+ 1.112e-13 9.127e-14 -12.954 -13.040 -0.086 (0) - Fe+3 1.020e-13 2.392e-14 -12.991 -13.621 -0.630 (0) - FeF2+ 4.185e-14 3.435e-14 -13.378 -13.464 -0.086 (0) - FeCl+2 2.194e-14 9.968e-15 -13.659 -14.001 -0.343 (0) + Fe+3 1.020e-13 2.392e-14 -12.992 -13.621 -0.630 (0) + FeF2+ 4.185e-14 3.436e-14 -13.378 -13.464 -0.086 (0) + FeCl+2 2.194e-14 9.969e-15 -13.659 -14.001 -0.343 (0) FeCl2+ 1.967e-15 1.615e-15 -14.706 -14.792 -0.086 (0) - FeSO4+ 1.693e-15 1.390e-15 -14.771 -14.857 -0.086 (0) - Fe2(OH)2+4 5.029e-16 1.996e-17 -15.299 -16.700 -1.401 (0) - FeF3 2.995e-16 3.034e-16 -15.524 -15.518 0.006 (0) - FeCl3 3.565e-18 3.613e-18 -17.448 -17.442 0.006 (0) - Fe3(OH)4+5 3.069e-18 1.985e-20 -17.513 -19.702 -2.189 (0) - Fe(SO4)2- 2.604e-19 2.128e-19 -18.584 -18.672 -0.088 (0) - FeHSO4+2 8.687e-22 3.878e-22 -21.061 -21.411 -0.350 (0) + FeSO4+ 1.694e-15 1.390e-15 -14.771 -14.857 -0.086 (0) + Fe2(OH)2+4 5.027e-16 1.997e-17 -15.299 -16.700 -1.401 (0) + FeF3 2.995e-16 3.035e-16 -15.524 -15.518 0.006 (0) + FeCl3 3.566e-18 3.613e-18 -17.448 -17.442 0.006 (0) + Fe3(OH)4+5 3.067e-18 1.985e-20 -17.513 -19.702 -2.189 (0) + Fe(SO4)2- 2.605e-19 2.129e-19 -18.584 -18.672 -0.088 (0) + FeHSO4+2 8.689e-22 3.879e-22 -21.061 -21.411 -0.350 (0) H(0) 1.626e-25 H2 8.132e-26 8.240e-26 -25.090 -25.084 0.006 28.62 K 8.801e-04 K+ 8.759e-04 7.075e-04 -3.058 -3.150 -0.093 8.58 KHCO3 4.120e-06 4.125e-06 -5.385 -5.385 0.001 40.92 - KSO4- 9.118e-08 7.709e-08 -7.040 -7.113 -0.073 12.52 + KSO4- 9.120e-08 7.710e-08 -7.040 -7.113 -0.073 12.52 KHPO4- 3.899e-08 3.215e-08 -7.409 -7.493 -0.084 39.57 Mg 2.806e-03 Mg+2 2.506e-03 1.194e-03 -2.601 -2.923 -0.322 -20.79 MgHCO3+ 2.762e-04 2.241e-04 -3.559 -3.650 -0.091 5.05 - MgHPO4 1.531e-05 1.552e-05 -4.815 -4.809 0.006 (0) - MgCO3 4.963e-06 5.029e-06 -5.304 -5.299 0.006 -17.07 - MgSO4 1.554e-06 1.595e-06 -5.809 -5.797 0.011 -14.22 + MgHPO4 1.532e-05 1.552e-05 -4.815 -4.809 0.006 (0) + MgCO3 4.964e-06 5.030e-06 -5.304 -5.298 0.006 -17.07 + MgSO4 1.554e-06 1.596e-06 -5.809 -5.797 0.011 -14.22 MgH2PO4+ 1.439e-06 1.186e-06 -5.842 -5.926 -0.084 (0) - MgF+ 4.304e-07 3.513e-07 -6.366 -6.454 -0.088 -10.49 + MgF+ 4.304e-07 3.514e-07 -6.366 -6.454 -0.088 -10.49 MgPO4- 3.333e-07 2.748e-07 -6.477 -6.561 -0.084 (0) MgOH+ 1.311e-08 1.093e-08 -7.882 -7.961 -0.079 (0) - Mg(SO4)2-2 1.047e-10 5.184e-11 -9.980 -10.285 -0.305 13.38 + Mg(SO4)2-2 1.048e-10 5.187e-11 -9.980 -10.285 -0.305 13.37 Mn(2) 2.995e-05 - Mn+2 1.414e-05 6.699e-06 -4.849 -5.174 -0.325 -19.08 + Mn+2 1.414e-05 6.699e-06 -4.850 -5.174 -0.324 -19.08 MnHCO3+ 1.216e-05 9.980e-06 -4.915 -5.001 -0.086 (0) - MnCO3 2.896e-06 2.934e-06 -5.538 -5.533 0.006 (0) - MnCl+ 7.437e-07 6.105e-07 -6.129 -6.214 -0.086 -7.79 - MnSO4 6.529e-09 6.615e-09 -8.185 -8.179 0.006 30.61 - MnCl2 5.884e-09 5.962e-09 -8.230 -8.225 0.006 108.27 + MnCO3 2.896e-06 2.934e-06 -5.538 -5.532 0.006 (0) + MnCl+ 7.437e-07 6.106e-07 -6.129 -6.214 -0.086 -7.79 + MnSO4 6.530e-09 6.617e-09 -8.185 -8.179 0.006 30.61 + MnCl2 5.885e-09 5.963e-09 -8.230 -8.225 0.006 108.27 MnOH+ 6.046e-10 4.963e-10 -9.219 -9.304 -0.086 (0) MnF+ 3.313e-10 2.720e-10 -9.480 -9.565 -0.086 (0) MnCl3- 4.475e-11 3.674e-11 -10.349 -10.435 -0.086 44.12 Mn(OH)3- 1.287e-19 1.057e-19 -18.890 -18.976 -0.086 (0) -Mn(3) 9.530e-28 - Mn+3 9.530e-28 2.235e-28 -27.021 -27.651 -0.630 (0) +Mn(3) 9.528e-28 + Mn+3 9.528e-28 2.235e-28 -27.021 -27.651 -0.630 (0) Na 2.592e-02 Na+ 2.573e-02 2.112e-02 -1.590 -1.675 -0.086 -2.13 - NaHCO3 1.942e-04 1.994e-04 -3.712 -3.700 0.011 31.85 - NaSO4- 2.657e-06 2.193e-06 -5.576 -5.659 -0.083 -11.12 + NaHCO3 1.943e-04 1.994e-04 -3.712 -3.700 0.011 31.85 + NaSO4- 2.658e-06 2.194e-06 -5.576 -5.659 -0.083 -11.13 NaHPO4- 1.164e-06 9.597e-07 -5.934 -6.018 -0.084 37.18 NaF 7.040e-08 7.133e-08 -7.152 -7.147 0.006 6.58 - NaOH 6.400e-20 6.484e-20 -19.194 -19.188 0.006 (0) + NaOH 6.400e-20 6.485e-20 -19.194 -19.188 0.006 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -47.138 -47.132 0.006 29.01 P 1.596e-04 HPO4-2 5.130e-05 2.330e-05 -4.290 -4.633 -0.343 7.69 H2PO4- 4.958e-05 4.088e-05 -4.305 -4.388 -0.084 33.73 CaHPO4 3.004e-05 3.044e-05 -4.522 -4.517 0.006 (0) - MgHPO4 1.531e-05 1.552e-05 -4.815 -4.809 0.006 (0) + MgHPO4 1.532e-05 1.552e-05 -4.815 -4.809 0.006 (0) FeHPO4 5.286e-06 5.356e-06 -5.277 -5.271 0.006 (0) - CaH2PO4+ 2.996e-06 2.470e-06 -5.523 -5.607 -0.084 (0) + CaH2PO4+ 2.996e-06 2.471e-06 -5.523 -5.607 -0.084 (0) MgH2PO4+ 1.439e-06 1.186e-06 -5.842 -5.926 -0.084 (0) FeH2PO4+ 1.435e-06 1.183e-06 -5.843 -5.927 -0.084 (0) NaHPO4- 1.164e-06 9.597e-07 -5.934 -6.018 -0.084 37.18 - CaPO4- 6.553e-07 5.403e-07 -6.184 -6.267 -0.084 (0) + CaPO4- 6.554e-07 5.404e-07 -6.184 -6.267 -0.084 (0) MgPO4- 3.333e-07 2.748e-07 -6.477 -6.561 -0.084 (0) KHPO4- 3.899e-08 3.215e-08 -7.409 -7.493 -0.084 39.57 - PO4-3 5.083e-10 7.747e-11 -9.294 -10.111 -0.817 -20.60 + PO4-3 5.081e-10 7.747e-11 -9.294 -10.111 -0.817 -20.60 H3PO4 4.953e-10 5.019e-10 -9.305 -9.299 0.006 46.42 FeH2PO4+2 5.694e-13 2.632e-13 -12.245 -12.580 -0.335 (0) FeHPO4+ 1.112e-13 9.127e-14 -12.954 -13.040 -0.086 (0) S(6) 2.455e-05 - SO4-2 1.644e-05 7.427e-06 -4.784 -5.129 -0.345 19.49 - CaSO4 3.682e-06 3.731e-06 -5.434 -5.428 0.006 6.82 - NaSO4- 2.657e-06 2.193e-06 -5.576 -5.659 -0.083 -11.12 - MgSO4 1.554e-06 1.595e-06 -5.809 -5.797 0.011 -14.22 - KSO4- 9.118e-08 7.709e-08 -7.040 -7.113 -0.073 12.52 - AmmHSO4- 6.050e-08 4.992e-08 -7.218 -7.302 -0.083 -8.31 - FeSO4 5.695e-08 5.771e-08 -7.244 -7.239 0.006 38.08 - MnSO4 6.529e-09 6.615e-09 -8.185 -8.179 0.006 30.61 - Mg(SO4)2-2 1.047e-10 5.184e-11 -9.980 -10.285 -0.305 13.38 - HSO4- 6.568e-11 5.369e-11 -10.183 -10.270 -0.088 39.12 - CaHSO4+ 2.501e-12 2.044e-12 -11.602 -11.689 -0.088 (0) - FeHSO4+ 4.559e-14 3.726e-14 -13.341 -13.429 -0.088 (0) - FeSO4+ 1.693e-15 1.390e-15 -14.771 -14.857 -0.086 (0) - Fe(SO4)2- 2.604e-19 2.128e-19 -18.584 -18.672 -0.088 (0) - FeHSO4+2 8.687e-22 3.878e-22 -21.061 -21.411 -0.350 (0) + SO4-2 1.644e-05 7.429e-06 -4.784 -5.129 -0.345 19.49 + CaSO4 3.683e-06 3.732e-06 -5.434 -5.428 0.006 6.82 + NaSO4- 2.658e-06 2.194e-06 -5.576 -5.659 -0.083 -11.13 + MgSO4 1.554e-06 1.596e-06 -5.809 -5.797 0.011 -14.22 + KSO4- 9.120e-08 7.710e-08 -7.040 -7.113 -0.073 12.52 + AmmHSO4- 5.713e-08 4.715e-08 -7.243 -7.327 -0.083 -8.31 + FeSO4 5.697e-08 5.772e-08 -7.244 -7.239 0.006 38.08 + MnSO4 6.530e-09 6.617e-09 -8.185 -8.179 0.006 30.61 + Mg(SO4)2-2 1.048e-10 5.187e-11 -9.980 -10.285 -0.305 13.37 + HSO4- 6.569e-11 5.370e-11 -10.182 -10.270 -0.088 39.12 + CaHSO4+ 2.502e-12 2.045e-12 -11.602 -11.689 -0.088 (0) + FeHSO4+ 4.560e-14 3.727e-14 -13.341 -13.429 -0.088 (0) + FeSO4+ 1.694e-15 1.390e-15 -14.771 -14.857 -0.086 (0) + Fe(SO4)2- 2.605e-19 2.129e-19 -18.584 -18.672 -0.088 (0) + FeHSO4+2 8.689e-22 3.879e-22 -21.061 -21.411 -0.350 (0) Si 5.217e-04 H4SiO4 5.212e-04 5.281e-04 -3.283 -3.277 0.006 53.60 - H3SiO4- 5.506e-07 4.467e-07 -6.259 -6.350 -0.091 27.59 - H2SiO4-2 2.348e-13 1.085e-13 -12.629 -12.965 -0.335 (0) + H3SiO4- 5.505e-07 4.467e-07 -6.259 -6.350 -0.091 27.59 + H2SiO4-2 2.347e-13 1.085e-13 -12.629 -12.965 -0.335 (0) SiF6-2 2.943e-32 1.337e-32 -31.531 -31.874 -0.343 41.93 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(283 K, 1 atm) - Amm(g) -7.95 -5.83 2.12 Amm + Amm(g) -7.97 -5.86 2.12 Amm Anhydrite -3.50 -7.63 -4.13 CaSO4 Aragonite 0.50 -7.76 -8.26 CaCO3 Arcanite -9.33 -11.43 -2.10 K2SO4 @@ -1406,7 +1406,7 @@ Si 5.217e-04 Hausmannite -16.33 48.48 64.80 Mn3O4 Hematite 17.61 14.76 -2.85 Fe2O3 Hexahydrite -6.47 -8.06 -1.59 MgSO4:6H2O - Hydroxyapatite 3.67 1.60 -2.07 Ca5(PO4)3OH + Hydroxyapatite 3.67 1.61 -2.07 Ca5(PO4)3OH Jarosite-K -4.24 -12.28 -8.04 KFe3(SO4)2(OH)6 Kieserite -6.75 -8.05 -1.31 MgSO4:H2O Manganite -5.52 19.82 25.34 MnOOH @@ -1440,7 +1440,7 @@ Initial solution 6. Elements Molality Moles Alkalinity 1.552e-02 1.552e-02 - Amm 9.744e-04 9.744e-04 + Amm 9.199e-04 9.199e-04 Ca 7.956e-03 7.956e-03 Cl 2.367e-02 2.367e-02 F 5.212e-06 5.212e-06 @@ -1459,20 +1459,20 @@ Initial solution 6. pH = 6.900 pe = 4.000 - Specific Conductance (µS/cm, 10°C) = 2945 + Specific Conductance (µS/cm, 10°C) = 2943 Density (g/cm³) = 1.00191 Volume (L) = 1.00108 Viscosity (mPa s) = 1.30789 Activity of water = 0.999 - Ionic strength (mol/kgw) = 5.337e-02 + Ionic strength (mol/kgw) = 5.334e-02 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 1.980e-02 Total CO2 (mol/kg) = 1.980e-02 Temperature (°C) = 10.50 - Electrical balance (eq) = 4.913e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 5.86 + Electrical balance (eq) = 4.858e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 5.80 Iterations = 10 (62 overall) - Total H = 1.110306e+02 + Total H = 1.110305e+02 Total O = 5.556579e+01 ---------------------------------Redox couples--------------------------------- @@ -1489,118 +1489,118 @@ Initial solution 6. H+ 1.474e-07 1.259e-07 -6.831 -6.900 -0.069 0.00 OH- 3.008e-08 2.439e-08 -7.522 -7.613 -0.091 -4.75 H2O 5.551e+01 9.987e-01 1.744 -0.001 0.000 18.02 -Amm 9.744e-04 - AmmH+ 9.732e-04 7.787e-04 -3.012 -3.109 -0.097 17.32 - Amm 1.184e-06 1.199e-06 -5.927 -5.921 0.005 23.55 - AmmHSO4- 5.763e-09 4.778e-09 -8.239 -8.321 -0.081 -8.68 +Amm 9.199e-04 + AmmH+ 9.188e-04 7.352e-04 -3.037 -3.134 -0.097 17.32 + Amm 1.118e-06 1.132e-06 -5.952 -5.946 0.005 23.55 + AmmHSO4- 5.442e-09 4.512e-09 -8.264 -8.346 -0.081 -8.68 C(4) 1.980e-02 HCO3- 1.476e-02 1.223e-02 -1.831 -1.913 -0.082 23.17 CO2 4.395e-03 4.430e-03 -2.357 -2.354 0.004 33.69 MgHCO3+ 2.804e-04 2.287e-04 -3.552 -3.641 -0.088 5.05 - FeHCO3+ 1.083e-04 8.891e-05 -3.966 -4.051 -0.086 (0) - NaHCO3 1.070e-04 1.097e-04 -3.970 -3.960 0.011 31.85 - CaHCO3+ 1.066e-04 8.882e-05 -3.972 -4.052 -0.079 122.04 - CaCO3 1.601e-05 1.620e-05 -4.796 -4.790 0.005 -14.65 - CO3-2 6.807e-06 3.204e-06 -5.167 -5.494 -0.327 -5.40 + FeHCO3+ 1.083e-04 8.892e-05 -3.966 -4.051 -0.086 (0) + NaHCO3 1.071e-04 1.097e-04 -3.970 -3.960 0.011 31.85 + CaHCO3+ 1.066e-04 8.883e-05 -3.972 -4.051 -0.079 122.04 + CaCO3 1.601e-05 1.621e-05 -4.796 -4.790 0.005 -14.65 + CO3-2 6.806e-06 3.204e-06 -5.167 -5.494 -0.327 -5.40 FeCO3 5.521e-06 5.589e-06 -5.258 -5.253 0.005 (0) - MnHCO3+ 5.263e-06 4.341e-06 -5.279 -5.362 -0.084 (0) - MgCO3 4.027e-06 4.077e-06 -5.395 -5.390 0.005 -17.07 - KHCO3 2.847e-06 2.851e-06 -5.546 -5.545 0.001 40.92 - MnCO3 1.001e-06 1.014e-06 -5.999 -5.994 0.005 (0) - (CO2)2 2.114e-07 2.140e-07 -6.675 -6.670 0.005 67.38 + MnHCO3+ 5.263e-06 4.342e-06 -5.279 -5.362 -0.084 (0) + MgCO3 4.028e-06 4.078e-06 -5.395 -5.390 0.005 -17.07 + KHCO3 2.848e-06 2.851e-06 -5.546 -5.545 0.001 40.92 + MnCO3 1.002e-06 1.014e-06 -5.999 -5.994 0.005 (0) + (CO2)2 2.114e-07 2.141e-07 -6.675 -6.669 0.005 67.38 Ca 7.956e-03 Ca+2 7.806e-03 3.689e-03 -2.108 -2.433 -0.326 -17.96 - CaHCO3+ 1.066e-04 8.882e-05 -3.972 -4.052 -0.079 122.04 + CaHCO3+ 1.066e-04 8.883e-05 -3.972 -4.051 -0.079 122.04 CaHPO4 2.362e-05 2.391e-05 -4.627 -4.621 0.005 (0) - CaCO3 1.601e-05 1.620e-05 -4.796 -4.790 0.005 -14.65 + CaCO3 1.601e-05 1.621e-05 -4.796 -4.790 0.005 -14.65 CaH2PO4+ 2.949e-06 2.443e-06 -5.530 -5.612 -0.082 (0) CaPO4- 4.070e-07 3.371e-07 -6.390 -6.472 -0.082 (0) - CaSO4 4.026e-07 4.076e-07 -6.395 -6.390 0.005 6.82 - CaOH+ 5.913e-09 4.856e-09 -8.228 -8.314 -0.086 (0) - CaHSO4+ 3.424e-13 2.812e-13 -12.466 -12.551 -0.086 (0) + CaSO4 4.028e-07 4.078e-07 -6.395 -6.390 0.005 6.82 + CaOH+ 5.914e-09 4.857e-09 -8.228 -8.314 -0.086 (0) + CaHSO4+ 3.425e-13 2.813e-13 -12.465 -12.551 -0.086 (0) Cl 2.367e-02 Cl- 2.367e-02 1.926e-02 -1.626 -1.715 -0.089 17.57 - FeCl+ 2.354e-06 1.933e-06 -5.628 -5.714 -0.086 (0) + FeCl+ 2.354e-06 1.934e-06 -5.628 -5.714 -0.086 (0) MnCl+ 3.790e-07 3.126e-07 -6.421 -6.505 -0.084 -7.80 - MnCl2 2.596e-09 2.629e-09 -8.586 -8.580 0.005 108.27 - HCl 8.675e-10 9.141e-10 -9.062 -9.039 0.023 (0) - MnCl3- 1.691e-11 1.395e-11 -10.772 -10.856 -0.084 44.11 + MnCl2 2.597e-09 2.629e-09 -8.586 -8.580 0.005 108.27 + HCl 8.676e-10 9.141e-10 -9.062 -9.039 0.023 (0) + MnCl3- 1.691e-11 1.395e-11 -10.772 -10.855 -0.084 44.11 FeCl+2 2.334e-14 1.081e-14 -13.632 -13.966 -0.334 (0) FeCl2+ 1.828e-15 1.508e-15 -14.738 -14.822 -0.084 (0) - FeCl3 2.869e-18 2.905e-18 -17.542 -17.537 0.005 (0) + FeCl3 2.870e-18 2.905e-18 -17.542 -17.537 0.005 (0) F 5.212e-06 F- 4.778e-06 3.874e-06 -5.321 -5.412 -0.091 -1.50 - MgF+ 3.944e-07 3.236e-07 -6.404 -6.490 -0.086 -10.49 - NaF 3.498e-08 3.541e-08 -7.456 -7.451 0.005 6.58 - FeF+ 3.430e-09 2.817e-09 -8.465 -8.550 -0.086 (0) + MgF+ 3.945e-07 3.236e-07 -6.404 -6.490 -0.086 -10.49 + NaF 3.498e-08 3.542e-08 -7.456 -7.451 0.005 6.58 + FeF+ 3.431e-09 2.817e-09 -8.465 -8.550 -0.086 (0) HF 5.612e-10 5.681e-10 -9.251 -9.246 0.005 11.67 - MnF+ 1.294e-10 1.068e-10 -9.888 -9.972 -0.084 (0) + MnF+ 1.294e-10 1.068e-10 -9.888 -9.971 -0.084 (0) FeF+2 3.165e-13 1.465e-13 -12.500 -12.834 -0.334 (0) - FeF2+ 2.286e-14 1.886e-14 -13.641 -13.725 -0.084 (0) + FeF2+ 2.286e-14 1.886e-14 -13.641 -13.724 -0.084 (0) HF2- 8.942e-15 7.344e-15 -14.049 -14.134 -0.086 21.30 - FeF3 1.086e-16 1.099e-16 -15.964 -15.959 0.005 (0) - SiF6-2 4.635e-33 2.146e-33 -32.334 -32.668 -0.334 41.90 + FeF3 1.086e-16 1.100e-16 -15.964 -15.959 0.005 (0) + SiF6-2 4.635e-33 2.147e-33 -32.334 -32.668 -0.334 41.90 Fe(2) 2.731e-04 - Fe+2 1.509e-04 7.271e-05 -3.821 -4.138 -0.317 -22.81 - FeHCO3+ 1.083e-04 8.891e-05 -3.966 -4.051 -0.086 (0) + Fe+2 1.509e-04 7.272e-05 -3.821 -4.138 -0.317 -22.81 + FeHCO3+ 1.083e-04 8.892e-05 -3.966 -4.051 -0.086 (0) FeCO3 5.521e-06 5.589e-06 -5.258 -5.253 0.005 (0) - FeHPO4 4.494e-06 4.549e-06 -5.347 -5.342 0.005 (0) - FeCl+ 2.354e-06 1.933e-06 -5.628 -5.714 -0.086 (0) + FeHPO4 4.494e-06 4.550e-06 -5.347 -5.342 0.005 (0) + FeCl+ 2.354e-06 1.934e-06 -5.628 -5.714 -0.086 (0) FeH2PO4+ 1.527e-06 1.265e-06 -5.816 -5.898 -0.082 (0) - FeOH+ 7.080e-08 5.840e-08 -7.150 -7.234 -0.084 (0) - FeSO4 6.734e-09 6.818e-09 -8.172 -8.166 0.005 38.08 - FeF+ 3.430e-09 2.817e-09 -8.465 -8.550 -0.086 (0) - Fe(OH)2 1.035e-12 1.047e-12 -11.985 -11.980 0.005 (0) - FeHSO4+ 6.749e-15 5.543e-15 -14.171 -14.256 -0.086 (0) + FeOH+ 7.080e-08 5.841e-08 -7.150 -7.234 -0.084 (0) + FeSO4 6.736e-09 6.819e-09 -8.172 -8.166 0.005 38.08 + FeF+ 3.431e-09 2.817e-09 -8.465 -8.550 -0.086 (0) + Fe(OH)2 1.035e-12 1.048e-12 -11.985 -11.980 0.005 (0) + FeHSO4+ 6.750e-15 5.544e-15 -14.171 -14.256 -0.086 (0) Fe(OH)3- 3.222e-16 2.658e-16 -15.492 -15.575 -0.084 (0) Fe(3) 1.604e-06 - Fe(OH)2+ 1.119e-06 9.269e-07 -5.951 -6.033 -0.082 (0) + Fe(OH)2+ 1.119e-06 9.270e-07 -5.951 -6.033 -0.082 (0) Fe(OH)3 4.815e-07 4.875e-07 -6.317 -6.312 0.005 (0) - Fe(OH)4- 2.307e-09 1.911e-09 -8.637 -8.719 -0.082 (0) + Fe(OH)4- 2.308e-09 1.911e-09 -8.637 -8.719 -0.082 (0) FeOH+2 1.358e-09 6.290e-10 -8.867 -9.201 -0.334 (0) FeH2PO4+2 5.978e-13 2.814e-13 -12.223 -12.551 -0.327 (0) FeF+2 3.165e-13 1.465e-13 -12.500 -12.834 -0.334 (0) - Fe+3 1.248e-13 3.012e-14 -12.904 -13.521 -0.617 (0) - FeHPO4+ 9.397e-14 7.752e-14 -13.027 -13.111 -0.084 (0) + Fe+3 1.248e-13 3.013e-14 -12.904 -13.521 -0.617 (0) + FeHPO4+ 9.398e-14 7.753e-14 -13.027 -13.111 -0.084 (0) FeCl+2 2.334e-14 1.081e-14 -13.632 -13.966 -0.334 (0) - FeF2+ 2.286e-14 1.886e-14 -13.641 -13.725 -0.084 (0) + FeF2+ 2.286e-14 1.886e-14 -13.641 -13.724 -0.084 (0) FeCl2+ 1.828e-15 1.508e-15 -14.738 -14.822 -0.084 (0) - Fe2(OH)2+4 4.669e-16 1.999e-17 -15.331 -16.699 -1.368 (0) - FeSO4+ 1.991e-16 1.642e-16 -15.701 -15.785 -0.084 (0) - FeF3 1.086e-16 1.099e-16 -15.964 -15.959 0.005 (0) - FeCl3 2.869e-18 2.905e-18 -17.542 -17.537 0.005 (0) - Fe3(OH)4+5 2.171e-18 1.580e-20 -17.663 -19.801 -2.138 (0) - Fe(SO4)2- 2.872e-21 2.359e-21 -20.542 -20.627 -0.086 (0) - FeHSO4+2 1.268e-22 5.768e-23 -21.897 -22.239 -0.342 (0) + Fe2(OH)2+4 4.667e-16 1.999e-17 -15.331 -16.699 -1.368 (0) + FeSO4+ 1.991e-16 1.643e-16 -15.701 -15.784 -0.084 (0) + FeF3 1.086e-16 1.100e-16 -15.964 -15.959 0.005 (0) + FeCl3 2.870e-18 2.905e-18 -17.542 -17.537 0.005 (0) + Fe3(OH)4+5 2.170e-18 1.580e-20 -17.664 -19.801 -2.138 (0) + Fe(SO4)2- 2.873e-21 2.360e-21 -20.542 -20.627 -0.086 (0) + FeHSO4+2 1.268e-22 5.769e-23 -21.897 -22.239 -0.342 (0) H(0) 2.580e-25 H2 1.290e-25 1.306e-25 -24.889 -24.884 0.005 28.62 K 8.258e-04 K+ 8.229e-04 6.685e-04 -3.085 -3.175 -0.090 8.57 - KHCO3 2.847e-06 2.851e-06 -5.546 -5.545 0.001 40.92 + KHCO3 2.848e-06 2.851e-06 -5.546 -5.545 0.001 40.92 KHPO4- 2.473e-08 2.048e-08 -7.607 -7.689 -0.082 39.56 - KSO4- 8.058e-09 6.832e-09 -8.094 -8.165 -0.072 12.52 + KSO4- 8.059e-09 6.833e-09 -8.094 -8.165 -0.072 12.52 Mg 3.741e-03 Mg+2 3.440e-03 1.666e-03 -2.463 -2.778 -0.315 -20.80 MgHCO3+ 2.804e-04 2.287e-04 -3.552 -3.641 -0.088 5.05 MgHPO4 1.442e-05 1.460e-05 -4.841 -4.836 0.005 (0) - MgCO3 4.027e-06 4.077e-06 -5.395 -5.390 0.005 -17.07 - MgH2PO4+ 1.696e-06 1.405e-06 -5.770 -5.852 -0.082 (0) - MgF+ 3.944e-07 3.236e-07 -6.404 -6.490 -0.086 -10.49 + MgCO3 4.028e-06 4.078e-06 -5.395 -5.390 0.005 -17.07 + MgH2PO4+ 1.697e-06 1.405e-06 -5.770 -5.852 -0.082 (0) + MgF+ 3.945e-07 3.236e-07 -6.404 -6.490 -0.086 -10.49 MgPO4- 2.480e-07 2.054e-07 -6.606 -6.687 -0.082 (0) - MgSO4 2.037e-07 2.088e-07 -6.691 -6.680 0.011 -14.22 + MgSO4 2.038e-07 2.088e-07 -6.691 -6.680 0.011 -14.22 MgOH+ 1.448e-08 1.212e-08 -7.839 -7.917 -0.077 (0) - Mg(SO4)2-2 1.267e-12 6.365e-13 -11.897 -12.196 -0.299 12.98 + Mg(SO4)2-2 1.267e-12 6.368e-13 -11.897 -12.196 -0.299 12.98 Mn(2) 1.491e-05 Mn+2 8.266e-06 3.984e-06 -5.083 -5.400 -0.317 -19.14 - MnHCO3+ 5.263e-06 4.341e-06 -5.279 -5.362 -0.084 (0) - MnCO3 1.001e-06 1.014e-06 -5.999 -5.994 0.005 (0) + MnHCO3+ 5.263e-06 4.342e-06 -5.279 -5.362 -0.084 (0) + MnCO3 1.002e-06 1.014e-06 -5.999 -5.994 0.005 (0) MnCl+ 3.790e-07 3.126e-07 -6.421 -6.505 -0.084 -7.80 - MnCl2 2.596e-09 2.629e-09 -8.586 -8.580 0.005 108.27 - MnSO4 3.645e-10 3.690e-10 -9.438 -9.433 0.005 30.61 + MnCl2 2.597e-09 2.629e-09 -8.586 -8.580 0.005 108.27 + MnSO4 3.646e-10 3.691e-10 -9.438 -9.433 0.005 30.61 MnOH+ 2.843e-10 2.345e-10 -9.546 -9.630 -0.084 (0) - MnF+ 1.294e-10 1.068e-10 -9.888 -9.972 -0.084 (0) - MnCl3- 1.691e-11 1.395e-11 -10.772 -10.856 -0.084 44.11 - Mn(NO3)2 4.320e-12 4.374e-12 -11.364 -11.359 0.005 45.79 + MnF+ 1.294e-10 1.068e-10 -9.888 -9.971 -0.084 (0) + MnCl3- 1.691e-11 1.395e-11 -10.772 -10.855 -0.084 44.11 + Mn(NO3)2 4.321e-12 4.374e-12 -11.364 -11.359 0.005 45.79 Mn(OH)3- 3.821e-20 3.152e-20 -19.418 -19.501 -0.084 (0) Mn(3) 5.505e-28 Mn+3 5.505e-28 1.329e-28 -27.259 -27.876 -0.617 (0) @@ -1608,14 +1608,14 @@ N(3) 2.580e-04 NO2- 2.580e-04 2.079e-04 -3.588 -3.682 -0.094 24.10 N(5) 6.408e-04 NO3- 6.408e-04 5.163e-04 -3.193 -3.287 -0.094 27.91 - Mn(NO3)2 4.320e-12 4.374e-12 -11.364 -11.359 0.005 45.79 + Mn(NO3)2 4.321e-12 4.374e-12 -11.364 -11.359 0.005 45.79 Na 1.937e-02 - Na+ 1.926e-02 1.588e-02 -1.715 -1.799 -0.084 -2.14 - NaHCO3 1.070e-04 1.097e-04 -3.970 -3.960 0.011 31.85 - NaHPO4- 5.876e-07 4.868e-07 -6.231 -6.313 -0.082 36.96 - NaSO4- 1.866e-07 1.547e-07 -6.729 -6.810 -0.081 -11.47 - NaF 3.498e-08 3.541e-08 -7.456 -7.451 0.005 6.58 - NaOH 3.827e-20 3.875e-20 -19.417 -19.412 0.005 (0) + Na+ 1.926e-02 1.589e-02 -1.715 -1.799 -0.084 -2.14 + NaHCO3 1.071e-04 1.097e-04 -3.970 -3.960 0.011 31.85 + NaHPO4- 5.877e-07 4.868e-07 -6.231 -6.313 -0.082 36.96 + NaSO4- 1.866e-07 1.548e-07 -6.729 -6.810 -0.081 -11.47 + NaF 3.498e-08 3.542e-08 -7.456 -7.451 0.005 6.58 + NaOH 3.828e-20 3.875e-20 -19.417 -19.412 0.005 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -47.537 -47.532 0.005 29.01 P 1.258e-04 @@ -1623,45 +1623,45 @@ P 1.258e-04 HPO4-2 3.394e-05 1.572e-05 -4.469 -4.804 -0.334 7.66 CaHPO4 2.362e-05 2.391e-05 -4.627 -4.621 0.005 (0) MgHPO4 1.442e-05 1.460e-05 -4.841 -4.836 0.005 (0) - FeHPO4 4.494e-06 4.549e-06 -5.347 -5.342 0.005 (0) + FeHPO4 4.494e-06 4.550e-06 -5.347 -5.342 0.005 (0) CaH2PO4+ 2.949e-06 2.443e-06 -5.530 -5.612 -0.082 (0) - MgH2PO4+ 1.696e-06 1.405e-06 -5.770 -5.852 -0.082 (0) + MgH2PO4+ 1.697e-06 1.405e-06 -5.770 -5.852 -0.082 (0) FeH2PO4+ 1.527e-06 1.265e-06 -5.816 -5.898 -0.082 (0) - NaHPO4- 5.876e-07 4.868e-07 -6.231 -6.313 -0.082 36.96 + NaHPO4- 5.877e-07 4.868e-07 -6.231 -6.313 -0.082 36.96 CaPO4- 4.070e-07 3.371e-07 -6.390 -6.472 -0.082 (0) MgPO4- 2.480e-07 2.054e-07 -6.606 -6.687 -0.082 (0) KHPO4- 2.473e-08 2.048e-08 -7.607 -7.689 -0.082 39.56 H3PO4 5.299e-10 5.364e-10 -9.276 -9.270 0.005 46.42 - PO4-3 2.594e-10 4.150e-11 -9.586 -10.382 -0.796 -20.66 + PO4-3 2.593e-10 4.150e-11 -9.586 -10.382 -0.796 -20.66 FeH2PO4+2 5.978e-13 2.814e-13 -12.223 -12.551 -0.327 (0) - FeHPO4+ 9.397e-14 7.752e-14 -13.027 -13.111 -0.084 (0) + FeHPO4+ 9.398e-14 7.753e-14 -13.027 -13.111 -0.084 (0) S(6) 2.326e-06 - SO4-2 1.512e-06 6.967e-07 -5.820 -6.157 -0.337 19.25 - CaSO4 4.026e-07 4.076e-07 -6.395 -6.390 0.005 6.82 - MgSO4 2.037e-07 2.088e-07 -6.691 -6.680 0.011 -14.22 - NaSO4- 1.866e-07 1.547e-07 -6.729 -6.810 -0.081 -11.47 - KSO4- 8.058e-09 6.832e-09 -8.094 -8.165 -0.072 12.52 - FeSO4 6.734e-09 6.818e-09 -8.172 -8.166 0.005 38.08 - AmmHSO4- 5.763e-09 4.778e-09 -8.239 -8.321 -0.081 -8.68 - MnSO4 3.645e-10 3.690e-10 -9.438 -9.433 0.005 30.61 - HSO4- 7.720e-12 6.340e-12 -11.112 -11.198 -0.086 39.12 - Mg(SO4)2-2 1.267e-12 6.365e-13 -11.897 -12.196 -0.299 12.98 - CaHSO4+ 3.424e-13 2.812e-13 -12.466 -12.551 -0.086 (0) - FeHSO4+ 6.749e-15 5.543e-15 -14.171 -14.256 -0.086 (0) - FeSO4+ 1.991e-16 1.642e-16 -15.701 -15.785 -0.084 (0) - Fe(SO4)2- 2.872e-21 2.359e-21 -20.542 -20.627 -0.086 (0) - FeHSO4+2 1.268e-22 5.768e-23 -21.897 -22.239 -0.342 (0) + SO4-2 1.512e-06 6.968e-07 -5.820 -6.157 -0.336 19.25 + CaSO4 4.028e-07 4.078e-07 -6.395 -6.390 0.005 6.82 + MgSO4 2.038e-07 2.088e-07 -6.691 -6.680 0.011 -14.22 + NaSO4- 1.866e-07 1.548e-07 -6.729 -6.810 -0.081 -11.47 + KSO4- 8.059e-09 6.833e-09 -8.094 -8.165 -0.072 12.52 + FeSO4 6.736e-09 6.819e-09 -8.172 -8.166 0.005 38.08 + AmmHSO4- 5.442e-09 4.512e-09 -8.264 -8.346 -0.081 -8.68 + MnSO4 3.646e-10 3.691e-10 -9.438 -9.433 0.005 30.61 + HSO4- 7.721e-12 6.341e-12 -11.112 -11.198 -0.086 39.12 + Mg(SO4)2-2 1.267e-12 6.368e-13 -11.897 -12.196 -0.299 12.98 + CaHSO4+ 3.425e-13 2.813e-13 -12.465 -12.551 -0.086 (0) + FeHSO4+ 6.750e-15 5.544e-15 -14.171 -14.256 -0.086 (0) + FeSO4+ 1.991e-16 1.643e-16 -15.701 -15.784 -0.084 (0) + Fe(SO4)2- 2.873e-21 2.360e-21 -20.542 -20.627 -0.086 (0) + FeHSO4+2 1.268e-22 5.769e-23 -21.897 -22.239 -0.342 (0) Si 4.036e-04 H4SiO4 4.033e-04 4.082e-04 -3.394 -3.389 0.005 53.60 - H3SiO4- 3.363e-07 2.743e-07 -6.473 -6.562 -0.088 27.58 + H3SiO4- 3.362e-07 2.743e-07 -6.473 -6.562 -0.088 27.58 H2SiO4-2 1.124e-13 5.292e-14 -12.949 -13.276 -0.327 (0) - SiF6-2 4.635e-33 2.146e-33 -32.334 -32.668 -0.334 41.90 + SiF6-2 4.635e-33 2.147e-33 -32.334 -32.668 -0.334 41.90 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(283 K, 1 atm) - Amm(g) -8.04 -5.92 2.12 Amm + Amm(g) -8.06 -5.95 2.12 Amm Anhydrite -4.46 -8.59 -4.13 CaSO4 Aragonite 0.33 -7.93 -8.26 CaCO3 Arcanite -10.41 -12.51 -2.10 K2SO4 @@ -1715,7 +1715,7 @@ Initial solution 7. Elements Molality Moles Alkalinity 2.148e-02 2.148e-02 - Amm 3.175e-03 3.175e-03 + Amm 2.998e-03 2.998e-03 Ca 2.850e-03 2.850e-03 Cl 1.414e-03 1.414e-03 F 1.292e-05 1.292e-05 @@ -1732,20 +1732,20 @@ Initial solution 7. pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 8°C) = 1321 + Specific Conductance (µS/cm, 8°C) = 1315 Density (g/cm³) = 1.00138 Volume (L) = 1.00078 - Viscosity (mPa s) = 1.41223 + Viscosity (mPa s) = 1.41224 Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.981e-02 + Ionic strength (mol/kgw) = 2.972e-02 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 2.669e-02 Total CO2 (mol/kg) = 2.669e-02 Temperature (°C) = 7.70 - Electrical balance (eq) = 5.348e-04 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.16 + Electrical balance (eq) = 3.574e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.78 Iterations = 10 (72 overall) - Total H = 1.110397e+02 + Total H = 1.110395e+02 Total O = 5.558571e+01 ----------------------------Distribution of species---------------------------- @@ -1754,175 +1754,175 @@ Initial solution 7. Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.140e-07 1.000e-07 -6.943 -7.000 -0.057 0.00 - OH- 2.818e-08 2.390e-08 -7.550 -7.622 -0.072 -5.08 + OH- 2.818e-08 2.390e-08 -7.550 -7.622 -0.071 -5.08 H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Amm 3.175e-03 - AmmH+ 3.168e-03 2.665e-03 -2.499 -2.574 -0.075 17.03 - Amm 4.109e-06 4.138e-06 -5.386 -5.383 0.003 23.30 - AmmHSO4- 3.196e-06 2.751e-06 -5.495 -5.560 -0.065 -14.36 +Amm 2.998e-03 + AmmH+ 2.991e-03 2.516e-03 -2.524 -2.599 -0.075 17.03 + Amm 3.881e-06 3.907e-06 -5.411 -5.408 0.003 23.30 + AmmHSO4- 3.020e-06 2.601e-06 -5.520 -5.585 -0.065 -14.37 C(4) 2.669e-02 HCO3- 2.062e-02 1.773e-02 -1.686 -1.751 -0.066 22.62 - CO2 5.415e-03 5.439e-03 -2.266 -2.264 0.002 33.53 - MgHCO3+ 4.697e-04 3.999e-04 -3.328 -3.398 -0.070 4.86 - CaHCO3+ 5.267e-05 4.545e-05 -4.278 -4.343 -0.064 121.83 - NaHCO3 4.511e-05 4.573e-05 -4.346 -4.340 0.006 31.87 - FeHCO3+ 3.317e-05 2.832e-05 -4.479 -4.548 -0.069 (0) - MnHCO3+ 1.388e-05 1.190e-05 -4.858 -4.925 -0.067 (0) - CaCO3 1.076e-05 1.084e-05 -4.968 -4.965 0.003 -14.67 - CO3-2 9.860e-06 5.383e-06 -5.006 -5.269 -0.263 -6.30 - MgCO3 7.877e-06 7.931e-06 -5.104 -5.101 0.003 -17.07 - KHCO3 4.884e-06 4.887e-06 -5.311 -5.311 0.000 40.90 - MnCO3 3.198e-06 3.220e-06 -5.495 -5.492 0.003 (0) - FeCO3 2.049e-06 2.063e-06 -5.688 -5.685 0.003 (0) - (CO2)2 2.868e-07 2.888e-07 -6.542 -6.539 0.003 67.06 + CO2 5.416e-03 5.440e-03 -2.266 -2.264 0.002 33.53 + MgHCO3+ 4.700e-04 4.002e-04 -3.328 -3.398 -0.070 4.86 + CaHCO3+ 5.270e-05 4.548e-05 -4.278 -4.342 -0.064 121.82 + NaHCO3 4.513e-05 4.575e-05 -4.346 -4.340 0.006 31.87 + FeHCO3+ 3.318e-05 2.833e-05 -4.479 -4.548 -0.069 (0) + MnHCO3+ 1.388e-05 1.190e-05 -4.858 -4.924 -0.067 (0) + CaCO3 1.077e-05 1.085e-05 -4.968 -4.965 0.003 -14.67 + CO3-2 9.854e-06 5.384e-06 -5.006 -5.269 -0.263 -6.30 + MgCO3 7.883e-06 7.937e-06 -5.103 -5.100 0.003 -17.07 + KHCO3 4.886e-06 4.889e-06 -5.311 -5.311 0.000 40.90 + MnCO3 3.199e-06 3.221e-06 -5.495 -5.492 0.003 (0) + FeCO3 2.050e-06 2.064e-06 -5.688 -5.685 0.003 (0) + (CO2)2 2.869e-07 2.889e-07 -6.542 -6.539 0.003 67.06 Ca 2.850e-03 - Ca+2 2.728e-03 1.490e-03 -2.564 -2.827 -0.263 -18.18 - CaHCO3+ 5.267e-05 4.545e-05 -4.278 -4.343 -0.064 121.83 - CaSO4 2.901e-05 2.921e-05 -4.538 -4.535 0.003 6.64 - CaHPO4 2.639e-05 2.657e-05 -4.579 -4.576 0.003 (0) - CaCO3 1.076e-05 1.084e-05 -4.968 -4.965 0.003 -14.67 - CaH2PO4+ 2.548e-06 2.190e-06 -5.594 -5.659 -0.066 (0) - CaPO4- 5.173e-07 4.446e-07 -6.286 -6.352 -0.066 (0) - CaOH+ 2.894e-09 2.471e-09 -8.538 -8.607 -0.069 (0) - CaHSO4+ 1.821e-11 1.555e-11 -10.740 -10.808 -0.069 (0) + Ca+2 2.728e-03 1.491e-03 -2.564 -2.826 -0.262 -18.18 + CaHCO3+ 5.270e-05 4.548e-05 -4.278 -4.342 -0.064 121.82 + CaSO4 2.905e-05 2.925e-05 -4.537 -4.534 0.003 6.64 + CaHPO4 2.641e-05 2.659e-05 -4.578 -4.575 0.003 (0) + CaCO3 1.077e-05 1.085e-05 -4.968 -4.965 0.003 -14.67 + CaH2PO4+ 2.550e-06 2.192e-06 -5.594 -5.659 -0.066 (0) + CaPO4- 5.176e-07 4.450e-07 -6.286 -6.352 -0.066 (0) + CaOH+ 2.896e-09 2.473e-09 -8.538 -8.607 -0.069 (0) + CaHSO4+ 1.823e-11 1.557e-11 -10.739 -10.808 -0.069 (0) Cl 1.414e-03 - Cl- 1.414e-03 1.201e-03 -2.850 -2.920 -0.071 17.31 - MnCl+ 4.299e-08 3.685e-08 -7.367 -7.434 -0.067 -9.14 - FeCl+ 3.103e-08 2.650e-08 -7.508 -7.577 -0.069 (0) - HCl 4.475e-11 4.608e-11 -10.349 -10.337 0.013 (0) - MnCl2 1.920e-11 1.933e-11 -10.717 -10.714 0.003 114.00 - MnCl3- 7.460e-15 6.395e-15 -14.127 -14.194 -0.067 44.09 - FeCl+2 2.093e-16 1.131e-16 -15.679 -15.947 -0.267 (0) - FeCl2+ 1.267e-18 1.086e-18 -17.897 -17.964 -0.067 (0) - FeCl3 1.296e-22 1.305e-22 -21.887 -21.884 0.003 (0) + Cl- 1.414e-03 1.202e-03 -2.850 -2.920 -0.071 17.31 + MnCl+ 4.300e-08 3.687e-08 -7.367 -7.433 -0.067 -9.14 + FeCl+ 3.104e-08 2.651e-08 -7.508 -7.577 -0.069 (0) + HCl 4.476e-11 4.609e-11 -10.349 -10.336 0.013 (0) + MnCl2 1.921e-11 1.934e-11 -10.716 -10.714 0.003 114.00 + MnCl3- 7.465e-15 6.401e-15 -14.127 -14.194 -0.067 44.09 + FeCl+2 2.092e-16 1.131e-16 -15.679 -15.946 -0.267 (0) + FeCl2+ 1.267e-18 1.087e-18 -17.897 -17.964 -0.067 (0) + FeCl3 1.297e-22 1.306e-22 -21.887 -21.884 0.003 (0) F 1.292e-05 - F- 1.177e-05 9.982e-06 -4.929 -5.001 -0.072 -1.67 - MgF+ 1.115e-06 9.523e-07 -5.953 -6.021 -0.068 -10.55 - NaF 2.848e-08 2.867e-08 -7.546 -7.543 0.003 6.41 - FeF+ 1.868e-09 1.595e-09 -8.729 -8.797 -0.069 (0) - HF 1.102e-09 1.109e-09 -8.958 -8.955 0.003 11.46 - MnF+ 6.066e-10 5.200e-10 -9.217 -9.284 -0.067 (0) - FeF+2 1.234e-13 6.665e-14 -12.909 -13.176 -0.267 (0) - HF2- 4.184e-14 3.573e-14 -13.378 -13.447 -0.069 20.98 - FeF2+ 2.483e-14 2.129e-14 -13.605 -13.672 -0.067 (0) - FeF3 3.143e-16 3.164e-16 -15.503 -15.500 0.003 (0) - SiF6-2 9.416e-31 5.086e-31 -30.026 -30.294 -0.267 41.30 + F- 1.177e-05 9.984e-06 -4.929 -5.001 -0.071 -1.67 + MgF+ 1.115e-06 9.530e-07 -5.953 -6.021 -0.068 -10.55 + NaF 2.849e-08 2.868e-08 -7.545 -7.542 0.003 6.41 + FeF+ 1.868e-09 1.596e-09 -8.729 -8.797 -0.069 (0) + HF 1.102e-09 1.110e-09 -8.958 -8.955 0.003 11.46 + MnF+ 6.067e-10 5.202e-10 -9.217 -9.284 -0.067 (0) + FeF+2 1.233e-13 6.667e-14 -12.909 -13.176 -0.267 (0) + HF2- 4.185e-14 3.574e-14 -13.378 -13.447 -0.069 20.98 + FeF2+ 2.484e-14 2.130e-14 -13.605 -13.672 -0.067 (0) + FeF3 3.145e-16 3.167e-16 -15.502 -15.499 0.003 (0) + SiF6-2 9.418e-31 5.091e-31 -30.026 -30.293 -0.267 41.30 Fe(2) 6.800e-05 - FeHCO3+ 3.317e-05 2.832e-05 -4.479 -4.548 -0.069 (0) - Fe+2 2.882e-05 1.598e-05 -4.540 -4.796 -0.256 -23.23 - FeHPO4 2.895e-06 2.915e-06 -5.538 -5.535 0.003 (0) - FeCO3 2.049e-06 2.063e-06 -5.688 -5.685 0.003 (0) - FeH2PO4+ 7.621e-07 6.551e-07 -6.118 -6.184 -0.066 (0) - FeSO4 2.551e-07 2.569e-07 -6.593 -6.590 0.003 42.98 - FeCl+ 3.103e-08 2.650e-08 -7.508 -7.577 -0.069 (0) + FeHCO3+ 3.318e-05 2.833e-05 -4.479 -4.548 -0.069 (0) + Fe+2 2.881e-05 1.598e-05 -4.540 -4.796 -0.256 -23.23 + FeHPO4 2.896e-06 2.916e-06 -5.538 -5.535 0.003 (0) + FeCO3 2.050e-06 2.064e-06 -5.688 -5.685 0.003 (0) + FeH2PO4+ 7.622e-07 6.553e-07 -6.118 -6.184 -0.066 (0) + FeSO4 2.554e-07 2.572e-07 -6.593 -6.590 0.003 42.98 + FeCl+ 3.104e-08 2.651e-08 -7.508 -7.577 -0.069 (0) FeOH+ 1.493e-08 1.280e-08 -7.826 -7.893 -0.067 (0) - FeF+ 1.868e-09 1.595e-09 -8.729 -8.797 -0.069 (0) - Fe(OH)2 2.188e-13 2.203e-13 -12.660 -12.657 0.003 (0) - FeHSO4+ 1.952e-13 1.667e-13 -12.709 -12.778 -0.069 (0) - Fe(OH)3- 7.967e-17 6.830e-17 -16.099 -16.166 -0.067 (0) + FeF+ 1.868e-09 1.596e-09 -8.729 -8.797 -0.069 (0) + Fe(OH)2 2.189e-13 2.204e-13 -12.660 -12.657 0.003 (0) + FeHSO4+ 1.954e-13 1.669e-13 -12.709 -12.778 -0.069 (0) + Fe(OH)3- 7.968e-17 6.832e-17 -16.099 -16.165 -0.067 (0) Fe(3) 3.505e-07 - Fe(OH)2+ 2.341e-07 2.012e-07 -6.631 -6.696 -0.066 (0) - Fe(OH)3 1.155e-07 1.163e-07 -6.937 -6.934 0.003 (0) - Fe(OH)4- 5.895e-10 5.068e-10 -9.229 -9.295 -0.066 (0) - FeOH+2 2.260e-10 1.221e-10 -9.646 -9.913 -0.267 (0) - FeH2PO4+2 2.249e-13 1.228e-13 -12.648 -12.911 -0.263 (0) - FeF+2 1.234e-13 6.665e-14 -12.909 -13.176 -0.267 (0) - FeHPO4+ 4.409e-14 3.780e-14 -13.356 -13.423 -0.067 (0) - FeF2+ 2.483e-14 2.129e-14 -13.605 -13.672 -0.067 (0) - Fe+3 1.813e-14 5.578e-15 -13.742 -14.254 -0.512 (0) - FeSO4+ 6.009e-15 5.152e-15 -14.221 -14.288 -0.067 (0) - FeF3 3.143e-16 3.164e-16 -15.503 -15.500 0.003 (0) - FeCl+2 2.093e-16 1.131e-16 -15.679 -15.947 -0.267 (0) - Fe(SO4)2- 1.554e-17 1.327e-17 -16.809 -16.877 -0.069 (0) - Fe2(OH)2+4 1.073e-17 8.565e-19 -16.969 -18.067 -1.098 (0) - FeCl2+ 1.267e-18 1.086e-18 -17.897 -17.964 -0.067 (0) - Fe3(OH)4+5 1.018e-20 1.961e-22 -19.992 -21.708 -1.715 (0) - FeHSO4+2 2.750e-21 1.462e-21 -20.561 -20.835 -0.274 (0) - FeCl3 1.296e-22 1.305e-22 -21.887 -21.884 0.003 (0) + Fe(OH)2+ 2.341e-07 2.013e-07 -6.631 -6.696 -0.066 (0) + Fe(OH)3 1.156e-07 1.164e-07 -6.937 -6.934 0.003 (0) + Fe(OH)4- 5.896e-10 5.069e-10 -9.229 -9.295 -0.066 (0) + FeOH+2 2.259e-10 1.221e-10 -9.646 -9.913 -0.267 (0) + FeH2PO4+2 2.249e-13 1.229e-13 -12.648 -12.911 -0.263 (0) + FeF+2 1.233e-13 6.667e-14 -12.909 -13.176 -0.267 (0) + FeHPO4+ 4.410e-14 3.781e-14 -13.356 -13.422 -0.067 (0) + FeF2+ 2.484e-14 2.130e-14 -13.605 -13.672 -0.067 (0) + Fe+3 1.811e-14 5.579e-15 -13.742 -14.253 -0.511 (0) + FeSO4+ 6.015e-15 5.158e-15 -14.221 -14.288 -0.067 (0) + FeF3 3.145e-16 3.167e-16 -15.502 -15.499 0.003 (0) + FeCl+2 2.092e-16 1.131e-16 -15.679 -15.946 -0.267 (0) + Fe(SO4)2- 1.557e-17 1.330e-17 -16.808 -16.876 -0.069 (0) + Fe2(OH)2+4 1.070e-17 8.569e-19 -16.970 -18.067 -1.097 (0) + FeCl2+ 1.267e-18 1.087e-18 -17.897 -17.964 -0.067 (0) + Fe3(OH)4+5 1.014e-20 1.962e-22 -19.994 -21.707 -1.713 (0) + FeHSO4+2 2.751e-21 1.463e-21 -20.560 -20.835 -0.274 (0) + FeCl3 1.297e-22 1.306e-22 -21.887 -21.884 0.003 (0) H(0) 1.688e-25 H2 8.442e-26 8.500e-26 -25.074 -25.071 0.003 28.63 K 9.865e-04 - K+ 9.797e-04 8.317e-04 -3.009 -3.080 -0.071 8.37 - KHCO3 4.884e-06 4.887e-06 -5.311 -5.311 0.000 40.90 - KSO4- 1.769e-06 1.541e-06 -5.752 -5.812 -0.060 12.04 - KHPO4- 8.645e-08 7.431e-08 -7.063 -7.129 -0.066 39.80 + K+ 9.797e-04 8.319e-04 -3.009 -3.080 -0.071 8.37 + KHCO3 4.886e-06 4.889e-06 -5.311 -5.311 0.000 40.90 + KSO4- 1.771e-06 1.542e-06 -5.752 -5.812 -0.060 12.04 + KHPO4- 8.646e-08 7.433e-08 -7.063 -7.129 -0.066 39.80 Mg 4.203e-03 - Mg+2 3.629e-03 2.014e-03 -2.440 -2.696 -0.256 -20.80 - MgHCO3+ 4.697e-04 3.999e-04 -3.328 -3.398 -0.070 4.86 - MgHPO4 4.821e-05 4.854e-05 -4.317 -4.314 0.003 (0) - MgSO4 4.200e-05 4.258e-05 -4.377 -4.371 0.006 -15.85 - MgCO3 7.877e-06 7.931e-06 -5.104 -5.101 0.003 -17.07 - MgH2PO4+ 4.385e-06 3.770e-06 -5.358 -5.424 -0.066 (0) - MgF+ 1.115e-06 9.523e-07 -5.953 -6.021 -0.068 -10.55 - MgPO4- 9.429e-07 8.105e-07 -6.026 -6.091 -0.066 (0) - Mg(SO4)2-2 4.390e-08 2.500e-08 -7.358 -7.602 -0.244 9.08 - MgOH+ 1.608e-08 1.391e-08 -7.794 -7.857 -0.063 (0) + Mg+2 3.629e-03 2.015e-03 -2.440 -2.696 -0.255 -20.80 + MgHCO3+ 4.700e-04 4.002e-04 -3.328 -3.398 -0.070 4.86 + MgHPO4 4.824e-05 4.857e-05 -4.317 -4.314 0.003 (0) + MgSO4 4.207e-05 4.265e-05 -4.376 -4.370 0.006 -15.85 + MgCO3 7.883e-06 7.937e-06 -5.103 -5.100 0.003 -17.07 + MgH2PO4+ 4.388e-06 3.772e-06 -5.358 -5.423 -0.066 (0) + MgF+ 1.115e-06 9.530e-07 -5.953 -6.021 -0.068 -10.55 + MgPO4- 9.434e-07 8.110e-07 -6.025 -6.091 -0.066 (0) + Mg(SO4)2-2 4.398e-08 2.506e-08 -7.357 -7.601 -0.244 9.06 + MgOH+ 1.608e-08 1.392e-08 -7.794 -7.856 -0.063 (0) Mn(2) 3.082e-05 - MnHCO3+ 1.388e-05 1.190e-05 -4.858 -4.925 -0.067 (0) - Mn+2 1.358e-05 7.530e-06 -4.867 -5.123 -0.256 -19.72 - MnCO3 3.198e-06 3.220e-06 -5.495 -5.492 0.003 (0) - MnSO4 1.185e-07 1.193e-07 -6.926 -6.923 0.003 32.68 - MnCl+ 4.299e-08 3.685e-08 -7.367 -7.434 -0.067 -9.14 - MnF+ 6.066e-10 5.200e-10 -9.217 -9.284 -0.067 (0) - MnOH+ 5.048e-10 4.328e-10 -9.297 -9.364 -0.067 (0) - MnCl2 1.920e-11 1.933e-11 -10.717 -10.714 0.003 114.00 - MnCl3- 7.460e-15 6.395e-15 -14.127 -14.194 -0.067 44.09 + MnHCO3+ 1.388e-05 1.190e-05 -4.858 -4.924 -0.067 (0) + Mn+2 1.358e-05 7.532e-06 -4.867 -5.123 -0.256 -19.73 + MnCO3 3.199e-06 3.221e-06 -5.495 -5.492 0.003 (0) + MnSO4 1.186e-07 1.195e-07 -6.926 -6.923 0.003 32.68 + MnCl+ 4.300e-08 3.687e-08 -7.367 -7.433 -0.067 -9.14 + MnF+ 6.067e-10 5.202e-10 -9.217 -9.284 -0.067 (0) + MnOH+ 5.049e-10 4.329e-10 -9.297 -9.364 -0.067 (0) + MnCl2 1.921e-11 1.934e-11 -10.716 -10.714 0.003 114.00 + MnCl3- 7.465e-15 6.401e-15 -14.127 -14.194 -0.067 44.09 Mn(OH)3- 1.389e-19 1.191e-19 -18.857 -18.924 -0.067 (0) -Mn(3) 5.174e-28 - Mn+3 5.174e-28 1.592e-28 -27.286 -27.798 -0.512 (0) +Mn(3) 5.169e-28 + Mn+3 5.169e-28 1.592e-28 -27.287 -27.798 -0.511 (0) Na 5.883e-03 - Na+ 5.828e-03 4.992e-03 -2.235 -2.302 -0.067 -2.48 - NaHCO3 4.511e-05 4.573e-05 -4.346 -4.340 0.006 31.87 - NaSO4- 9.870e-06 8.490e-06 -5.006 -5.071 -0.065 -15.03 - NaHPO4- 5.189e-07 4.460e-07 -6.285 -6.351 -0.066 35.61 - NaF 2.848e-08 2.867e-08 -7.546 -7.543 0.003 6.41 + Na+ 5.828e-03 4.993e-03 -2.235 -2.302 -0.067 -2.48 + NaHCO3 4.513e-05 4.575e-05 -4.346 -4.340 0.006 31.87 + NaSO4- 9.879e-06 8.499e-06 -5.005 -5.071 -0.065 -15.05 + NaHPO4- 5.189e-07 4.461e-07 -6.285 -6.351 -0.066 35.60 + NaF 2.849e-08 2.868e-08 -7.545 -7.542 0.003 6.41 NaOH 1.185e-20 1.193e-20 -19.926 -19.923 0.003 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -48.170 -48.167 0.003 28.66 P 2.672e-04 - H2PO4- 9.517e-05 8.180e-05 -4.022 -4.087 -0.066 33.70 - HPO4-2 8.483e-05 4.582e-05 -4.071 -4.339 -0.267 7.47 - MgHPO4 4.821e-05 4.854e-05 -4.317 -4.314 0.003 (0) - CaHPO4 2.639e-05 2.657e-05 -4.579 -4.576 0.003 (0) - MgH2PO4+ 4.385e-06 3.770e-06 -5.358 -5.424 -0.066 (0) - FeHPO4 2.895e-06 2.915e-06 -5.538 -5.535 0.003 (0) - CaH2PO4+ 2.548e-06 2.190e-06 -5.594 -5.659 -0.066 (0) - MgPO4- 9.429e-07 8.105e-07 -6.026 -6.091 -0.066 (0) - FeH2PO4+ 7.621e-07 6.551e-07 -6.118 -6.184 -0.066 (0) - NaHPO4- 5.189e-07 4.460e-07 -6.285 -6.351 -0.066 35.61 - CaPO4- 5.173e-07 4.446e-07 -6.286 -6.352 -0.066 (0) - KHPO4- 8.645e-08 7.431e-08 -7.063 -7.129 -0.066 39.80 - H3PO4 9.609e-10 9.676e-10 -9.017 -9.014 0.003 46.17 - PO4-3 6.097e-10 1.431e-10 -9.215 -9.844 -0.629 -20.92 - FeH2PO4+2 2.249e-13 1.228e-13 -12.648 -12.911 -0.263 (0) - FeHPO4+ 4.409e-14 3.780e-14 -13.356 -13.423 -0.067 (0) + H2PO4- 9.516e-05 8.181e-05 -4.022 -4.087 -0.066 33.70 + HPO4-2 8.477e-05 4.583e-05 -4.072 -4.339 -0.267 7.47 + MgHPO4 4.824e-05 4.857e-05 -4.317 -4.314 0.003 (0) + CaHPO4 2.641e-05 2.659e-05 -4.578 -4.575 0.003 (0) + MgH2PO4+ 4.388e-06 3.772e-06 -5.358 -5.423 -0.066 (0) + FeHPO4 2.896e-06 2.916e-06 -5.538 -5.535 0.003 (0) + CaH2PO4+ 2.550e-06 2.192e-06 -5.594 -5.659 -0.066 (0) + MgPO4- 9.434e-07 8.110e-07 -6.025 -6.091 -0.066 (0) + FeH2PO4+ 7.622e-07 6.553e-07 -6.118 -6.184 -0.066 (0) + NaHPO4- 5.189e-07 4.461e-07 -6.285 -6.351 -0.066 35.60 + CaPO4- 5.176e-07 4.450e-07 -6.286 -6.352 -0.066 (0) + KHPO4- 8.646e-08 7.433e-08 -7.063 -7.129 -0.066 39.80 + H3PO4 9.611e-10 9.677e-10 -9.017 -9.014 0.003 46.17 + PO4-3 6.087e-10 1.431e-10 -9.216 -9.844 -0.629 -20.92 + FeH2PO4+2 2.249e-13 1.229e-13 -12.648 -12.911 -0.263 (0) + FeHPO4+ 4.410e-14 3.781e-14 -13.356 -13.422 -0.067 (0) S(6) 3.211e-04 - SO4-2 2.348e-04 1.265e-04 -3.629 -3.898 -0.269 16.73 - MgSO4 4.200e-05 4.258e-05 -4.377 -4.371 0.006 -15.85 - CaSO4 2.901e-05 2.921e-05 -4.538 -4.535 0.003 6.64 - NaSO4- 9.870e-06 8.490e-06 -5.006 -5.071 -0.065 -15.03 - AmmHSO4- 3.196e-06 2.751e-06 -5.495 -5.560 -0.065 -14.36 - KSO4- 1.769e-06 1.541e-06 -5.752 -5.812 -0.060 12.04 - FeSO4 2.551e-07 2.569e-07 -6.593 -6.590 0.003 42.98 - MnSO4 1.185e-07 1.193e-07 -6.926 -6.923 0.003 32.68 - Mg(SO4)2-2 4.390e-08 2.500e-08 -7.358 -7.602 -0.244 9.08 - HSO4- 1.016e-09 8.678e-10 -8.993 -9.062 -0.069 38.71 - CaHSO4+ 1.821e-11 1.555e-11 -10.740 -10.808 -0.069 (0) - FeHSO4+ 1.952e-13 1.667e-13 -12.709 -12.778 -0.069 (0) - FeSO4+ 6.009e-15 5.152e-15 -14.221 -14.288 -0.067 (0) - Fe(SO4)2- 1.554e-17 1.327e-17 -16.809 -16.877 -0.069 (0) - FeHSO4+2 2.750e-21 1.462e-21 -20.561 -20.835 -0.274 (0) + SO4-2 2.348e-04 1.266e-04 -3.629 -3.898 -0.268 16.72 + MgSO4 4.207e-05 4.265e-05 -4.376 -4.370 0.006 -15.85 + CaSO4 2.905e-05 2.925e-05 -4.537 -4.534 0.003 6.64 + NaSO4- 9.879e-06 8.499e-06 -5.005 -5.071 -0.065 -15.05 + AmmHSO4- 3.020e-06 2.601e-06 -5.520 -5.585 -0.065 -14.37 + KSO4- 1.771e-06 1.542e-06 -5.752 -5.812 -0.060 12.04 + FeSO4 2.554e-07 2.572e-07 -6.593 -6.590 0.003 42.98 + MnSO4 1.186e-07 1.195e-07 -6.926 -6.923 0.003 32.68 + Mg(SO4)2-2 4.398e-08 2.506e-08 -7.357 -7.601 -0.244 9.06 + HSO4- 1.017e-09 8.686e-10 -8.993 -9.061 -0.069 38.71 + CaHSO4+ 1.823e-11 1.557e-11 -10.739 -10.808 -0.069 (0) + FeHSO4+ 1.954e-13 1.669e-13 -12.709 -12.778 -0.069 (0) + FeSO4+ 6.015e-15 5.158e-15 -14.221 -14.288 -0.067 (0) + Fe(SO4)2- 1.557e-17 1.330e-17 -16.808 -16.876 -0.069 (0) + FeHSO4+2 2.751e-21 1.463e-21 -20.560 -20.835 -0.274 (0) Si 6.209e-04 H4SiO4 6.203e-04 6.246e-04 -3.207 -3.204 0.003 53.99 - H3SiO4- 5.503e-07 4.685e-07 -6.259 -6.329 -0.070 27.36 - H2SiO4-2 1.673e-13 9.132e-14 -12.777 -13.039 -0.263 (0) - SiF6-2 9.416e-31 5.086e-31 -30.026 -30.294 -0.267 41.30 + H3SiO4- 5.502e-07 4.685e-07 -6.259 -6.329 -0.070 27.36 + H2SiO4-2 1.672e-13 9.132e-14 -12.777 -13.039 -0.263 (0) + SiF6-2 9.418e-31 5.091e-31 -30.026 -30.293 -0.267 41.30 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(280 K, 1 atm) - Amm(g) -7.57 -5.38 2.18 Amm + Amm(g) -7.59 -5.41 2.18 Amm Anhydrite -2.62 -6.72 -4.10 CaSO4 Aragonite 0.15 -8.10 -8.25 CaCO3 Arcanite -7.91 -10.06 -2.15 K2SO4 @@ -1935,13 +1935,13 @@ Si 6.209e-04 Fe(OH)3(a) 1.85 6.75 4.89 Fe(OH)3 Fluorite -2.00 -12.83 -10.83 CaF2 Goethite 7.09 6.75 -0.35 FeOOH - Gypsum -2.12 -6.73 -4.60 CaSO4:2H2O + Gypsum -2.12 -6.72 -4.60 CaSO4:2H2O H2(g) -22.02 -25.07 -3.05 H2 H2O(g) -1.98 -0.00 1.98 H2O Halite -6.78 -5.22 1.56 NaCl Hausmannite -16.94 48.63 65.57 Mn3O4 Hematite 16.11 13.49 -2.62 Fe2O3 - Hexahydrite -5.01 -6.60 -1.59 MgSO4:6H2O + Hexahydrite -5.00 -6.60 -1.59 MgSO4:6H2O Hydroxyapatite 2.64 0.85 -1.79 Ca5(PO4)3OH Jarosite-K -3.84 -11.64 -7.80 KFe3(SO4)2(OH)6 Kieserite -5.24 -6.59 -1.35 MgSO4:H2O @@ -1976,7 +1976,7 @@ Initial solution 8. Elements Molality Moles Alkalinity 1.687e-02 1.687e-02 - Amm 1.256e-03 1.256e-03 + Amm 1.186e-03 1.186e-03 Ca 4.298e-03 4.298e-03 Cl 3.498e-03 3.498e-03 F 1.196e-05 1.196e-05 @@ -1995,20 +1995,20 @@ Initial solution 8. pH = 6.900 pe = 4.000 - Specific Conductance (µS/cm, 10°C) = 1221 + Specific Conductance (µS/cm, 10°C) = 1218 Density (g/cm³) = 1.00097 Volume (L) = 1.00088 Viscosity (mPa s) = 1.31484 Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.437e-02 + Ionic strength (mol/kgw) = 2.433e-02 Mass of water (kg) = 1.000e+00 - Total carbon (mol/kg) = 2.189e-02 - Total CO2 (mol/kg) = 2.189e-02 + Total carbon (mol/kg) = 2.190e-02 + Total CO2 (mol/kg) = 2.190e-02 Temperature (°C) = 10.10 - Electrical balance (eq) = -2.086e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -5.46 + Electrical balance (eq) = -2.156e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -5.66 Iterations = 12 (84 overall) - Total H = 1.110331e+02 + Total H = 1.110330e+02 Total O = 5.557033e+01 ---------------------------------Redox couples--------------------------------- @@ -2025,179 +2025,179 @@ Initial solution 8. H+ 1.423e-07 1.259e-07 -6.847 -6.900 -0.053 0.00 OH- 2.742e-08 2.356e-08 -7.562 -7.628 -0.066 -4.88 H2O 5.551e+01 9.993e-01 1.744 -0.000 0.000 18.02 -Amm 1.256e-03 - AmmH+ 1.254e-03 1.070e-03 -2.902 -2.971 -0.069 17.20 - Amm 1.587e-06 1.596e-06 -5.799 -5.797 0.002 23.52 - AmmHSO4- 4.715e-07 4.104e-07 -6.327 -6.387 -0.060 -12.98 -C(4) 2.189e-02 +Amm 1.186e-03 + AmmH+ 1.184e-03 1.010e-03 -2.927 -2.996 -0.069 17.20 + Amm 1.499e-06 1.507e-06 -5.824 -5.822 0.002 23.52 + AmmHSO4- 4.454e-07 3.877e-07 -6.351 -6.412 -0.060 -12.98 +C(4) 2.190e-02 HCO3- 1.628e-02 1.415e-02 -1.788 -1.849 -0.061 23.00 - CO2 5.150e-03 5.169e-03 -2.288 -2.287 0.002 33.67 + CO2 5.151e-03 5.170e-03 -2.288 -2.287 0.002 33.67 FeHCO3+ 2.257e-04 1.950e-04 -3.646 -3.710 -0.064 (0) - MgHCO3+ 7.705e-05 6.641e-05 -4.113 -4.178 -0.065 4.99 - CaHCO3+ 7.454e-05 6.499e-05 -4.128 -4.187 -0.060 121.98 - NaHCO3 3.918e-05 3.962e-05 -4.407 -4.402 0.005 31.86 + MgHCO3+ 7.707e-05 6.643e-05 -4.113 -4.178 -0.065 4.99 + CaHCO3+ 7.457e-05 6.502e-05 -4.127 -4.187 -0.060 121.98 + NaHCO3 3.919e-05 3.963e-05 -4.407 -4.402 0.005 31.86 FeCO3 1.205e-05 1.212e-05 -4.919 -4.917 0.002 (0) - CaCO3 1.185e-05 1.192e-05 -4.926 -4.924 0.002 -14.66 - MnHCO3+ 9.486e-06 8.224e-06 -5.023 -5.085 -0.062 (0) - CO3-2 6.427e-06 3.666e-06 -5.192 -5.436 -0.244 -5.78 - MnCO3 1.888e-06 1.899e-06 -5.724 -5.722 0.002 (0) + CaCO3 1.186e-05 1.192e-05 -4.926 -4.924 0.002 -14.66 + MnHCO3+ 9.487e-06 8.226e-06 -5.023 -5.085 -0.062 (0) + CO3-2 6.426e-06 3.666e-06 -5.192 -5.436 -0.244 -5.78 + MnCO3 1.889e-06 1.899e-06 -5.724 -5.721 0.002 (0) KHCO3 1.363e-06 1.364e-06 -5.865 -5.865 0.000 40.92 - MgCO3 1.157e-06 1.164e-06 -5.937 -5.934 0.002 -17.07 + MgCO3 1.157e-06 1.164e-06 -5.936 -5.934 0.002 -17.07 (CO2)2 2.853e-07 2.869e-07 -6.545 -6.542 0.002 67.33 Ca 4.298e-03 Ca+2 4.168e-03 2.378e-03 -2.380 -2.624 -0.244 -18.12 - CaHCO3+ 7.454e-05 6.499e-05 -4.128 -4.187 -0.060 121.98 - CaHPO4 2.420e-05 2.433e-05 -4.616 -4.614 0.002 (0) - CaSO4 1.645e-05 1.655e-05 -4.784 -4.781 0.002 6.79 - CaCO3 1.185e-05 1.192e-05 -4.926 -4.924 0.002 -14.66 - CaH2PO4+ 2.867e-06 2.492e-06 -5.543 -5.604 -0.061 (0) - CaPO4- 3.915e-07 3.402e-07 -6.407 -6.468 -0.061 (0) - CaOH+ 3.626e-09 3.132e-09 -8.441 -8.504 -0.064 (0) - CaHSO4+ 1.316e-11 1.136e-11 -10.881 -10.944 -0.064 (0) + CaHCO3+ 7.457e-05 6.502e-05 -4.127 -4.187 -0.060 121.98 + CaHPO4 2.420e-05 2.434e-05 -4.616 -4.614 0.002 (0) + CaSO4 1.647e-05 1.656e-05 -4.783 -4.781 0.002 6.79 + CaCO3 1.186e-05 1.192e-05 -4.926 -4.924 0.002 -14.66 + CaH2PO4+ 2.868e-06 2.493e-06 -5.542 -5.603 -0.061 (0) + CaPO4- 3.916e-07 3.403e-07 -6.407 -6.468 -0.061 (0) + CaOH+ 3.627e-09 3.133e-09 -8.440 -8.504 -0.064 (0) + CaHSO4+ 1.316e-11 1.137e-11 -10.881 -10.944 -0.064 (0) Cl 3.498e-03 Cl- 3.497e-03 3.010e-03 -2.456 -2.521 -0.065 17.48 - FeCl+ 6.627e-07 5.724e-07 -6.179 -6.242 -0.064 (0) - MnCl+ 9.222e-08 7.996e-08 -7.035 -7.097 -0.062 -8.01 - HCl 1.398e-10 1.432e-10 -9.855 -9.844 0.010 (0) - MnCl2 1.045e-10 1.050e-10 -9.981 -9.979 0.002 109.05 - MnCl3- 1.004e-13 8.708e-14 -12.998 -13.060 -0.062 44.00 - FeCl+2 5.450e-15 3.080e-15 -14.264 -14.511 -0.248 (0) - FeCl2+ 7.851e-17 6.808e-17 -16.105 -16.167 -0.062 (0) - FeCl3 2.037e-20 2.049e-20 -19.691 -19.688 0.002 (0) + FeCl+ 6.628e-07 5.726e-07 -6.179 -6.242 -0.064 (0) + MnCl+ 9.223e-08 7.998e-08 -7.035 -7.097 -0.062 -8.01 + HCl 1.398e-10 1.432e-10 -9.854 -9.844 0.010 (0) + MnCl2 1.045e-10 1.051e-10 -9.981 -9.978 0.002 109.05 + MnCl3- 1.005e-13 8.711e-14 -12.998 -13.060 -0.062 44.00 + FeCl+2 5.449e-15 3.081e-15 -14.264 -14.511 -0.248 (0) + FeCl2+ 7.853e-17 6.810e-17 -16.105 -16.167 -0.062 (0) + FeCl3 2.038e-20 2.050e-20 -19.691 -19.688 0.002 (0) F 1.196e-05 F- 1.167e-05 1.002e-05 -4.933 -4.999 -0.066 -1.58 - MgF+ 2.411e-07 2.084e-07 -6.618 -6.681 -0.063 -10.54 - NaF 2.879e-08 2.895e-08 -7.541 -7.538 0.002 6.56 + MgF+ 2.412e-07 2.085e-07 -6.618 -6.681 -0.063 -10.54 + NaF 2.880e-08 2.896e-08 -7.541 -7.538 0.002 6.56 FeF+ 1.599e-08 1.381e-08 -7.796 -7.860 -0.064 (0) HF 1.452e-09 1.460e-09 -8.838 -8.836 0.002 11.64 - MnF+ 5.215e-10 4.522e-10 -9.283 -9.345 -0.062 (0) - FeF+2 1.232e-12 6.964e-13 -11.909 -12.157 -0.248 (0) - FeF2+ 2.660e-13 2.306e-13 -12.575 -12.637 -0.062 (0) - HF2- 5.625e-14 4.859e-14 -13.250 -13.313 -0.064 21.20 - FeF3 3.454e-15 3.473e-15 -14.462 -14.459 0.002 (0) - SiF6-2 1.796e-30 1.015e-30 -29.746 -29.993 -0.248 41.60 + MnF+ 5.216e-10 4.523e-10 -9.283 -9.345 -0.062 (0) + FeF+2 1.232e-12 6.965e-13 -11.909 -12.157 -0.248 (0) + FeF2+ 2.660e-13 2.307e-13 -12.575 -12.637 -0.062 (0) + HF2- 5.626e-14 4.860e-14 -13.250 -13.313 -0.064 21.20 + FeF3 3.455e-15 3.475e-15 -14.462 -14.459 0.002 (0) + SiF6-2 1.797e-30 1.016e-30 -29.746 -29.993 -0.248 41.60 Fe(2) 4.958e-04 Fe+2 2.384e-04 1.378e-04 -3.623 -3.861 -0.238 -23.00 FeHCO3+ 2.257e-04 1.950e-04 -3.646 -3.710 -0.064 (0) - FeHPO4 1.365e-05 1.372e-05 -4.865 -4.863 0.002 (0) + FeHPO4 1.365e-05 1.373e-05 -4.865 -4.862 0.002 (0) FeCO3 1.205e-05 1.212e-05 -4.919 -4.917 0.002 (0) - FeH2PO4+ 4.402e-06 3.825e-06 -5.356 -5.417 -0.061 (0) - FeSO4 8.051e-07 8.096e-07 -6.094 -6.092 0.002 38.75 - FeCl+ 6.627e-07 5.724e-07 -6.179 -6.242 -0.064 (0) - FeOH+ 1.236e-07 1.071e-07 -6.908 -6.970 -0.062 (0) + FeH2PO4+ 4.402e-06 3.826e-06 -5.356 -5.417 -0.061 (0) + FeSO4 8.056e-07 8.101e-07 -6.094 -6.091 0.002 38.75 + FeCl+ 6.628e-07 5.726e-07 -6.179 -6.242 -0.064 (0) + FeOH+ 1.236e-07 1.072e-07 -6.908 -6.970 -0.062 (0) FeF+ 1.599e-08 1.381e-08 -7.796 -7.860 -0.064 (0) Fe(OH)2 1.840e-12 1.850e-12 -11.735 -11.733 0.002 (0) - FeHSO4+ 7.624e-13 6.586e-13 -12.118 -12.181 -0.064 (0) + FeHSO4+ 7.628e-13 6.590e-13 -12.118 -12.181 -0.064 (0) Fe(OH)3- 5.395e-16 4.678e-16 -15.268 -15.330 -0.062 (0) -Fe(3) 2.742e-06 - Fe(OH)2+ 1.892e-06 1.645e-06 -5.723 -5.784 -0.061 (0) - Fe(OH)3 8.442e-07 8.489e-07 -6.074 -6.071 0.002 (0) - Fe(OH)4- 3.765e-09 3.272e-09 -8.424 -8.485 -0.061 (0) - FeOH+2 2.007e-09 1.134e-09 -8.698 -8.945 -0.248 (0) - FeH2PO4+2 1.456e-12 8.306e-13 -11.837 -12.081 -0.244 (0) - FeF+2 1.232e-12 6.964e-13 -11.909 -12.157 -0.248 (0) - FeF2+ 2.660e-13 2.306e-13 -12.575 -12.637 -0.062 (0) +Fe(3) 2.743e-06 + Fe(OH)2+ 1.893e-06 1.645e-06 -5.723 -5.784 -0.061 (0) + Fe(OH)3 8.443e-07 8.490e-07 -6.074 -6.071 0.002 (0) + Fe(OH)4- 3.765e-09 3.273e-09 -8.424 -8.485 -0.061 (0) + FeOH+2 2.006e-09 1.134e-09 -8.698 -8.945 -0.248 (0) + FeH2PO4+2 1.456e-12 8.308e-13 -11.837 -12.081 -0.244 (0) + FeF+2 1.232e-12 6.965e-13 -11.909 -12.157 -0.248 (0) + FeF2+ 2.660e-13 2.307e-13 -12.575 -12.637 -0.062 (0) FeHPO4+ 2.595e-13 2.250e-13 -12.586 -12.648 -0.062 (0) - Fe+3 1.681e-13 5.571e-14 -12.774 -13.254 -0.480 (0) - FeSO4+ 2.192e-14 1.900e-14 -13.659 -13.721 -0.062 (0) - FeCl+2 5.450e-15 3.080e-15 -14.264 -14.511 -0.248 (0) - FeF3 3.454e-15 3.473e-15 -14.462 -14.459 0.002 (0) - Fe2(OH)2+4 6.891e-16 6.619e-17 -15.162 -16.179 -1.017 (0) - FeCl2+ 7.851e-17 6.808e-17 -16.105 -16.167 -0.062 (0) - Fe(SO4)2- 1.993e-17 1.721e-17 -16.701 -16.764 -0.064 (0) - Fe3(OH)4+5 3.759e-18 9.668e-20 -17.425 -19.015 -1.590 (0) - FeCl3 2.037e-20 2.049e-20 -19.691 -19.688 0.002 (0) - FeHSO4+2 1.202e-20 6.689e-21 -19.920 -20.175 -0.254 (0) + Fe+3 1.681e-13 5.572e-14 -12.775 -13.254 -0.479 (0) + FeSO4+ 2.193e-14 1.901e-14 -13.659 -13.721 -0.062 (0) + FeCl+2 5.449e-15 3.081e-15 -14.264 -14.511 -0.248 (0) + FeF3 3.455e-15 3.475e-15 -14.462 -14.459 0.002 (0) + Fe2(OH)2+4 6.883e-16 6.621e-17 -15.162 -16.179 -1.017 (0) + FeCl2+ 7.853e-17 6.810e-17 -16.105 -16.167 -0.062 (0) + Fe(SO4)2- 1.995e-17 1.723e-17 -16.700 -16.764 -0.064 (0) + Fe3(OH)4+5 3.753e-18 9.672e-20 -17.426 -19.014 -1.589 (0) + FeCl3 2.038e-20 2.050e-20 -19.691 -19.688 0.002 (0) + FeHSO4+2 1.202e-20 6.693e-21 -19.920 -20.174 -0.254 (0) H(0) 2.609e-25 H2 1.304e-25 1.312e-25 -24.885 -24.882 0.002 28.63 K 3.253e-04 - K+ 3.237e-04 2.783e-04 -3.490 -3.555 -0.066 8.49 + K+ 3.237e-04 2.784e-04 -3.490 -3.555 -0.066 8.49 KHCO3 1.363e-06 1.364e-06 -5.865 -5.865 0.000 40.92 - KSO4- 2.046e-07 1.797e-07 -6.689 -6.746 -0.056 12.45 + KSO4- 2.047e-07 1.798e-07 -6.689 -6.745 -0.056 12.45 KHPO4- 1.563e-08 1.358e-08 -7.806 -7.867 -0.061 39.52 Mg 8.116e-04 - Mg+2 7.234e-04 4.182e-04 -3.141 -3.379 -0.238 -20.93 - MgHCO3+ 7.705e-05 6.641e-05 -4.113 -4.178 -0.065 4.99 - MgHPO4 5.754e-06 5.786e-06 -5.240 -5.238 0.002 (0) - MgSO4 3.240e-06 3.276e-06 -5.489 -5.485 0.005 -14.44 - MgCO3 1.157e-06 1.164e-06 -5.937 -5.934 0.002 -17.07 - MgH2PO4+ 6.422e-07 5.581e-07 -6.192 -6.253 -0.061 (0) - MgF+ 2.411e-07 2.084e-07 -6.618 -6.681 -0.063 -10.54 - MgPO4- 9.289e-08 8.073e-08 -7.032 -7.093 -0.061 (0) - MgOH+ 3.345e-09 2.924e-09 -8.476 -8.534 -0.058 (0) - Mg(SO4)2-2 1.076e-09 6.364e-10 -8.968 -9.196 -0.228 8.50 + Mg+2 7.234e-04 4.183e-04 -3.141 -3.379 -0.238 -20.93 + MgHCO3+ 7.707e-05 6.643e-05 -4.113 -4.178 -0.065 4.99 + MgHPO4 5.756e-06 5.788e-06 -5.240 -5.237 0.002 (0) + MgSO4 3.242e-06 3.279e-06 -5.489 -5.484 0.005 -14.44 + MgCO3 1.157e-06 1.164e-06 -5.936 -5.934 0.002 -17.07 + MgH2PO4+ 6.424e-07 5.583e-07 -6.192 -6.253 -0.061 (0) + MgF+ 2.412e-07 2.085e-07 -6.618 -6.681 -0.063 -10.54 + MgPO4- 9.291e-08 8.075e-08 -7.032 -7.093 -0.061 (0) + MgOH+ 3.346e-09 2.925e-09 -8.476 -8.534 -0.058 (0) + Mg(SO4)2-2 1.077e-09 6.372e-10 -8.968 -9.196 -0.228 8.49 Mn(2) 2.279e-05 - Mn+2 1.128e-05 6.521e-06 -4.948 -5.186 -0.238 -19.74 - MnHCO3+ 9.486e-06 8.224e-06 -5.023 -5.085 -0.062 (0) - MnCO3 1.888e-06 1.899e-06 -5.724 -5.722 0.002 (0) - MnCl+ 9.222e-08 7.996e-08 -7.035 -7.097 -0.062 -8.01 - MnSO4 3.764e-08 3.785e-08 -7.424 -7.422 0.002 30.89 - MnF+ 5.215e-10 4.522e-10 -9.283 -9.345 -0.062 (0) - MnOH+ 4.273e-10 3.705e-10 -9.369 -9.431 -0.062 (0) - MnCl2 1.045e-10 1.050e-10 -9.981 -9.979 0.002 109.05 - MnCl3- 1.004e-13 8.708e-14 -12.998 -13.060 -0.062 44.00 - Mn(NO3)2 5.492e-15 5.523e-15 -14.260 -14.258 0.002 45.96 - Mn(OH)3- 5.962e-20 5.170e-20 -19.225 -19.287 -0.062 (0) -Mn(3) 6.155e-28 - Mn+3 6.155e-28 2.040e-28 -27.211 -27.690 -0.480 (0) + Mn+2 1.128e-05 6.522e-06 -4.948 -5.186 -0.238 -19.74 + MnHCO3+ 9.487e-06 8.226e-06 -5.023 -5.085 -0.062 (0) + MnCO3 1.889e-06 1.899e-06 -5.724 -5.721 0.002 (0) + MnCl+ 9.223e-08 7.998e-08 -7.035 -7.097 -0.062 -8.01 + MnSO4 3.766e-08 3.787e-08 -7.424 -7.422 0.002 30.89 + MnF+ 5.216e-10 4.523e-10 -9.283 -9.345 -0.062 (0) + MnOH+ 4.274e-10 3.706e-10 -9.369 -9.431 -0.062 (0) + MnCl2 1.045e-10 1.051e-10 -9.981 -9.978 0.002 109.05 + MnCl3- 1.005e-13 8.711e-14 -12.998 -13.060 -0.062 44.00 + Mn(NO3)2 5.494e-15 5.524e-15 -14.260 -14.258 0.002 45.96 + Mn(OH)3- 5.963e-20 5.171e-20 -19.225 -19.286 -0.062 (0) +Mn(3) 6.153e-28 + Mn+3 6.153e-28 2.040e-28 -27.211 -27.690 -0.479 (0) N(3) 2.998e-06 NO2- 2.998e-06 2.567e-06 -5.523 -5.591 -0.067 24.00 N(5) 1.674e-05 NO3- 1.674e-05 1.433e-05 -4.776 -4.844 -0.067 27.78 - Mn(NO3)2 5.492e-15 5.523e-15 -14.260 -14.258 0.002 45.96 + Mn(NO3)2 5.494e-15 5.524e-15 -14.260 -14.258 0.002 45.96 Na 5.838e-03 Na+ 5.795e-03 5.020e-03 -2.237 -2.299 -0.062 -2.29 - NaHCO3 3.918e-05 3.962e-05 -4.407 -4.402 0.005 31.86 - NaSO4- 3.534e-06 3.073e-06 -5.452 -5.512 -0.061 -15.18 + NaHCO3 3.919e-05 3.963e-05 -4.407 -4.402 0.005 31.86 + NaSO4- 3.536e-06 3.074e-06 -5.452 -5.512 -0.061 -15.19 NaHPO4- 2.818e-07 2.449e-07 -6.550 -6.611 -0.061 35.29 - NaF 2.879e-08 2.895e-08 -7.541 -7.538 0.002 6.56 + NaF 2.880e-08 2.896e-08 -7.541 -7.538 0.002 6.56 NaOH 1.176e-20 1.183e-20 -19.930 -19.927 0.002 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -47.680 -47.678 0.002 28.96 P 1.603e-04 - H2PO4- 6.374e-05 5.539e-05 -4.196 -4.257 -0.061 33.64 - HPO4-2 4.427e-05 2.502e-05 -4.354 -4.602 -0.248 7.42 - CaHPO4 2.420e-05 2.433e-05 -4.616 -4.614 0.002 (0) - FeHPO4 1.365e-05 1.372e-05 -4.865 -4.863 0.002 (0) - MgHPO4 5.754e-06 5.786e-06 -5.240 -5.238 0.002 (0) - FeH2PO4+ 4.402e-06 3.825e-06 -5.356 -5.417 -0.061 (0) - CaH2PO4+ 2.867e-06 2.492e-06 -5.543 -5.604 -0.061 (0) - MgH2PO4+ 6.422e-07 5.581e-07 -6.192 -6.253 -0.061 (0) - CaPO4- 3.915e-07 3.402e-07 -6.407 -6.468 -0.061 (0) + H2PO4- 6.374e-05 5.540e-05 -4.196 -4.257 -0.061 33.64 + HPO4-2 4.426e-05 2.502e-05 -4.354 -4.602 -0.248 7.42 + CaHPO4 2.420e-05 2.434e-05 -4.616 -4.614 0.002 (0) + FeHPO4 1.365e-05 1.373e-05 -4.865 -4.862 0.002 (0) + MgHPO4 5.756e-06 5.788e-06 -5.240 -5.237 0.002 (0) + FeH2PO4+ 4.402e-06 3.826e-06 -5.356 -5.417 -0.061 (0) + CaH2PO4+ 2.868e-06 2.493e-06 -5.542 -5.603 -0.061 (0) + MgH2PO4+ 6.424e-07 5.583e-07 -6.192 -6.253 -0.061 (0) + CaPO4- 3.916e-07 3.403e-07 -6.407 -6.468 -0.061 (0) NaHPO4- 2.818e-07 2.449e-07 -6.550 -6.611 -0.061 35.29 - MgPO4- 9.289e-08 8.073e-08 -7.032 -7.093 -0.061 (0) + MgPO4- 9.291e-08 8.075e-08 -7.032 -7.093 -0.061 (0) KHPO4- 1.563e-08 1.358e-08 -7.806 -7.867 -0.061 39.52 - H3PO4 8.469e-10 8.516e-10 -9.072 -9.070 0.002 46.39 - PO4-3 2.497e-10 6.549e-11 -9.603 -10.184 -0.581 -21.17 - FeH2PO4+2 1.456e-12 8.306e-13 -11.837 -12.081 -0.244 (0) + H3PO4 8.469e-10 8.517e-10 -9.072 -9.070 0.002 46.39 + PO4-3 2.495e-10 6.549e-11 -9.603 -10.184 -0.581 -21.17 + FeH2PO4+2 1.456e-12 8.308e-13 -11.837 -12.081 -0.244 (0) FeHPO4+ 2.595e-13 2.250e-13 -12.586 -12.648 -0.062 (0) S(6) 1.028e-04 - SO4-2 7.806e-05 4.402e-05 -4.108 -4.356 -0.249 16.90 - CaSO4 1.645e-05 1.655e-05 -4.784 -4.781 0.002 6.79 - NaSO4- 3.534e-06 3.073e-06 -5.452 -5.512 -0.061 -15.18 - MgSO4 3.240e-06 3.276e-06 -5.489 -5.485 0.005 -14.44 - FeSO4 8.051e-07 8.096e-07 -6.094 -6.092 0.002 38.75 - AmmHSO4- 4.715e-07 4.104e-07 -6.327 -6.387 -0.060 -12.98 - KSO4- 2.046e-07 1.797e-07 -6.689 -6.746 -0.056 12.45 - MnSO4 3.764e-08 3.785e-08 -7.424 -7.422 0.002 30.89 - Mg(SO4)2-2 1.076e-09 6.364e-10 -8.968 -9.196 -0.228 8.50 - HSO4- 4.603e-10 3.976e-10 -9.337 -9.401 -0.064 39.01 - CaHSO4+ 1.316e-11 1.136e-11 -10.881 -10.944 -0.064 (0) - FeHSO4+ 7.624e-13 6.586e-13 -12.118 -12.181 -0.064 (0) - FeSO4+ 2.192e-14 1.900e-14 -13.659 -13.721 -0.062 (0) - Fe(SO4)2- 1.993e-17 1.721e-17 -16.701 -16.764 -0.064 (0) - FeHSO4+2 1.202e-20 6.689e-21 -19.920 -20.175 -0.254 (0) + SO4-2 7.807e-05 4.404e-05 -4.108 -4.356 -0.249 16.89 + CaSO4 1.647e-05 1.656e-05 -4.783 -4.781 0.002 6.79 + NaSO4- 3.536e-06 3.074e-06 -5.452 -5.512 -0.061 -15.19 + MgSO4 3.242e-06 3.279e-06 -5.489 -5.484 0.005 -14.44 + FeSO4 8.056e-07 8.101e-07 -6.094 -6.091 0.002 38.75 + AmmHSO4- 4.454e-07 3.877e-07 -6.351 -6.412 -0.060 -12.98 + KSO4- 2.047e-07 1.798e-07 -6.689 -6.745 -0.056 12.45 + MnSO4 3.766e-08 3.787e-08 -7.424 -7.422 0.002 30.89 + Mg(SO4)2-2 1.077e-09 6.372e-10 -8.968 -9.196 -0.228 8.49 + HSO4- 4.604e-10 3.977e-10 -9.337 -9.400 -0.064 39.01 + CaHSO4+ 1.316e-11 1.137e-11 -10.881 -10.944 -0.064 (0) + FeHSO4+ 7.628e-13 6.590e-13 -12.118 -12.181 -0.064 (0) + FeSO4+ 2.193e-14 1.901e-14 -13.659 -13.721 -0.062 (0) + Fe(SO4)2- 1.995e-17 1.723e-17 -16.700 -16.764 -0.064 (0) + FeHSO4+2 1.202e-20 6.693e-21 -19.920 -20.174 -0.254 (0) Si 6.172e-04 H4SiO4 6.167e-04 6.201e-04 -3.210 -3.208 0.002 53.65 - H3SiO4- 4.754e-07 4.097e-07 -6.323 -6.388 -0.065 27.49 - H2SiO4-2 1.344e-13 7.663e-14 -12.872 -13.116 -0.244 (0) - SiF6-2 1.796e-30 1.015e-30 -29.746 -29.993 -0.248 41.60 + H3SiO4- 4.753e-07 4.097e-07 -6.323 -6.388 -0.065 27.49 + H2SiO4-2 1.343e-13 7.663e-14 -12.872 -13.116 -0.244 (0) + SiF6-2 1.797e-30 1.016e-30 -29.746 -29.993 -0.248 41.60 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(283 K, 1 atm) - Amm(g) -7.92 -5.80 2.13 Amm + Amm(g) -7.95 -5.82 2.13 Amm Anhydrite -2.86 -6.98 -4.12 CaSO4 Aragonite 0.20 -8.06 -8.26 CaCO3 Arcanite -9.36 -11.47 -2.11 K2SO4 @@ -2219,7 +2219,7 @@ Si 6.172e-04 Hexahydrite -6.15 -7.74 -1.59 MgSO4:6H2O Hydroxyapatite 2.70 0.68 -2.03 Ca5(PO4)3OH Jarosite-K -2.63 -10.63 -8.00 KFe3(SO4)2(OH)6 - Kieserite -6.42 -7.74 -1.31 MgSO4:H2O + Kieserite -6.42 -7.73 -1.31 MgSO4:H2O Manganite -5.83 19.51 25.34 MnOOH Melanterite -5.81 -8.22 -2.41 FeSO4:7H2O Mirabilite -7.00 -8.96 -1.96 Na2SO4:10H2O @@ -2251,7 +2251,7 @@ Initial solution 9. Elements Molality Moles Alkalinity 1.837e-02 1.837e-02 - Amm 1.508e-03 1.508e-03 + Amm 1.424e-03 1.424e-03 Ca 4.775e-03 4.775e-03 Cl 1.027e-02 1.027e-02 F 9.958e-06 9.958e-06 @@ -2269,18 +2269,18 @@ Initial solution 9. pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 10°C) = 1819 + Specific Conductance (µS/cm, 10°C) = 1816 Density (g/cm³) = 1.00130 Volume (L) = 1.00100 - Viscosity (mPa s) = 1.31141 + Viscosity (mPa s) = 1.31142 Activity of water = 0.999 - Ionic strength (mol/kgw) = 3.310e-02 + Ionic strength (mol/kgw) = 3.306e-02 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 2.257e-02 Total CO2 (mol/kg) = 2.257e-02 Temperature (°C) = 10.30 - Electrical balance (eq) = -2.243e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -4.15 + Electrical balance (eq) = -2.328e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -4.31 Iterations = 11 (95 overall) Total H = 1.110346e+02 Total O = 5.557256e+01 @@ -2291,179 +2291,179 @@ Initial solution 9. Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.146e-07 1.000e-07 -6.941 -7.000 -0.059 0.00 - OH- 3.588e-08 3.018e-08 -7.445 -7.520 -0.075 -4.83 + OH- 3.587e-08 3.018e-08 -7.445 -7.520 -0.075 -4.83 H2O 5.551e+01 9.991e-01 1.744 -0.000 0.000 18.02 -Amm 1.508e-03 - AmmH+ 1.506e-03 1.256e-03 -2.822 -2.901 -0.079 17.25 - Amm 2.377e-06 2.395e-06 -5.624 -5.621 0.003 23.53 - AmmHSO4- 2.410e-08 2.061e-08 -7.618 -7.686 -0.068 -11.34 +Amm 1.424e-03 + AmmH+ 1.422e-03 1.186e-03 -2.847 -2.926 -0.079 17.25 + Amm 2.245e-06 2.262e-06 -5.649 -5.646 0.003 23.53 + AmmHSO4- 2.276e-08 1.947e-08 -7.643 -7.711 -0.068 -11.35 C(4) 2.257e-02 HCO3- 1.770e-02 1.512e-02 -1.752 -1.821 -0.069 23.07 CO2 4.346e-03 4.368e-03 -2.362 -2.360 0.002 33.68 FeHCO3+ 1.720e-04 1.458e-04 -3.764 -3.836 -0.072 (0) - MgHCO3+ 1.247e-04 1.054e-04 -3.904 -3.977 -0.073 5.01 - CaHCO3+ 8.491e-05 7.280e-05 -4.071 -4.138 -0.067 122.01 - NaHCO3 8.306e-05 8.434e-05 -4.081 -4.074 0.007 31.85 - CaCO3 1.664e-05 1.676e-05 -4.779 -4.776 0.003 -14.65 - FeCO3 1.139e-05 1.147e-05 -4.944 -4.940 0.003 (0) - MnHCO3+ 9.930e-06 8.454e-06 -5.003 -5.073 -0.070 (0) - CO3-2 9.329e-06 4.958e-06 -5.030 -5.305 -0.275 -5.64 - MnCO3 2.453e-06 2.471e-06 -5.610 -5.607 0.003 (0) - MgCO3 2.327e-06 2.345e-06 -5.633 -5.630 0.003 -17.07 + MgHCO3+ 1.248e-04 1.054e-04 -3.904 -3.977 -0.073 5.01 + CaHCO3+ 8.494e-05 7.283e-05 -4.071 -4.138 -0.067 122.01 + NaHCO3 8.307e-05 8.435e-05 -4.081 -4.074 0.007 31.85 + CaCO3 1.664e-05 1.677e-05 -4.779 -4.775 0.003 -14.65 + FeCO3 1.139e-05 1.148e-05 -4.944 -4.940 0.003 (0) + MnHCO3+ 9.931e-06 8.456e-06 -5.003 -5.073 -0.070 (0) + CO3-2 9.327e-06 4.958e-06 -5.030 -5.305 -0.274 -5.64 + MnCO3 2.453e-06 2.472e-06 -5.610 -5.607 0.003 (0) + MgCO3 2.328e-06 2.345e-06 -5.633 -5.630 0.003 -17.07 KHCO3 1.692e-06 1.693e-06 -5.772 -5.771 0.000 40.92 - (CO2)2 2.049e-07 2.064e-07 -6.689 -6.685 0.003 67.36 + (CO2)2 2.049e-07 2.065e-07 -6.688 -6.685 0.003 67.36 Ca 4.775e-03 - Ca+2 4.641e-03 2.469e-03 -2.333 -2.607 -0.274 -18.06 - CaHCO3+ 8.491e-05 7.280e-05 -4.071 -4.138 -0.067 122.01 - CaHPO4 2.838e-05 2.860e-05 -4.547 -4.544 0.003 (0) - CaCO3 1.664e-05 1.676e-05 -4.779 -4.776 0.003 -14.65 - CaH2PO4+ 2.721e-06 2.324e-06 -5.565 -5.634 -0.069 (0) - CaSO4 7.271e-07 7.327e-07 -6.138 -6.135 0.003 6.80 - CaPO4- 5.920e-07 5.055e-07 -6.228 -6.296 -0.069 (0) - CaOH+ 4.830e-09 4.094e-09 -8.316 -8.388 -0.072 (0) - CaHSO4+ 4.725e-13 4.006e-13 -12.326 -12.397 -0.072 (0) + Ca+2 4.641e-03 2.470e-03 -2.333 -2.607 -0.274 -18.06 + CaHCO3+ 8.494e-05 7.283e-05 -4.071 -4.138 -0.067 122.01 + CaHPO4 2.839e-05 2.861e-05 -4.547 -4.544 0.003 (0) + CaCO3 1.664e-05 1.677e-05 -4.779 -4.775 0.003 -14.65 + CaH2PO4+ 2.722e-06 2.324e-06 -5.565 -5.634 -0.069 (0) + CaSO4 7.277e-07 7.332e-07 -6.138 -6.135 0.003 6.80 + CaPO4- 5.922e-07 5.057e-07 -6.228 -6.296 -0.069 (0) + CaOH+ 4.831e-09 4.096e-09 -8.316 -8.388 -0.072 (0) + CaHSO4+ 4.728e-13 4.009e-13 -12.325 -12.397 -0.072 (0) Cl 1.027e-02 - Cl- 1.027e-02 8.661e-03 -1.988 -2.062 -0.074 17.51 - FeCl+ 1.360e-06 1.153e-06 -5.866 -5.938 -0.072 (0) - MnCl+ 2.601e-07 2.214e-07 -6.585 -6.655 -0.070 -7.91 - MnCl2 8.307e-10 8.371e-10 -9.081 -9.077 0.003 108.66 - HCl 3.164e-10 3.269e-10 -9.500 -9.486 0.014 (0) - MnCl3- 2.345e-12 1.997e-12 -11.630 -11.700 -0.070 44.03 - FeCl+2 1.204e-14 6.325e-15 -13.919 -14.199 -0.280 (0) - FeCl2+ 4.692e-16 3.995e-16 -15.329 -15.398 -0.070 (0) - FeCl3 3.434e-19 3.460e-19 -18.464 -18.461 0.003 (0) + Cl- 1.027e-02 8.662e-03 -1.988 -2.062 -0.074 17.51 + FeCl+ 1.361e-06 1.154e-06 -5.866 -5.938 -0.072 (0) + MnCl+ 2.601e-07 2.215e-07 -6.585 -6.655 -0.070 -7.91 + MnCl2 8.310e-10 8.373e-10 -9.080 -9.077 0.003 108.66 + HCl 3.165e-10 3.269e-10 -9.500 -9.486 0.014 (0) + MnCl3- 2.346e-12 1.998e-12 -11.630 -11.700 -0.070 44.03 + FeCl+2 1.204e-14 6.327e-15 -13.919 -14.199 -0.279 (0) + FeCl2+ 4.694e-16 3.996e-16 -15.328 -15.398 -0.070 (0) + FeCl3 3.435e-19 3.461e-19 -18.464 -18.461 0.003 (0) F 9.958e-06 - F- 9.606e-06 8.082e-06 -5.017 -5.092 -0.075 -1.55 - MgF+ 2.955e-07 2.506e-07 -6.529 -6.601 -0.072 -10.52 + F- 9.606e-06 8.083e-06 -5.017 -5.092 -0.075 -1.55 + MgF+ 2.956e-07 2.507e-07 -6.529 -6.601 -0.071 -10.52 NaF 4.588e-08 4.623e-08 -7.338 -7.335 0.003 6.57 - FeF+ 9.196e-09 7.796e-09 -8.036 -8.108 -0.072 (0) - HF 9.310e-10 9.381e-10 -9.031 -9.028 0.003 11.66 - MnF+ 4.121e-10 3.509e-10 -9.385 -9.455 -0.070 (0) - FeF+2 7.600e-13 3.993e-13 -12.119 -12.399 -0.280 (0) + FeF+ 9.197e-09 7.798e-09 -8.036 -8.108 -0.072 (0) + HF 9.311e-10 9.382e-10 -9.031 -9.028 0.003 11.66 + MnF+ 4.122e-10 3.510e-10 -9.385 -9.455 -0.070 (0) + FeF+2 7.599e-13 3.994e-13 -12.119 -12.399 -0.279 (0) FeF2+ 1.256e-13 1.069e-13 -12.901 -12.971 -0.070 (0) HF2- 2.977e-14 2.524e-14 -13.526 -13.598 -0.072 21.24 - FeF3 1.289e-15 1.299e-15 -14.890 -14.886 0.003 (0) - SiF6-2 1.922e-31 1.010e-31 -30.716 -30.996 -0.280 41.71 + FeF3 1.290e-15 1.300e-15 -14.889 -14.886 0.003 (0) + SiF6-2 1.923e-31 1.010e-31 -30.716 -30.995 -0.279 41.71 Fe(2) 3.770e-04 - Fe+2 1.785e-04 9.646e-05 -3.748 -4.016 -0.267 -22.92 + Fe+2 1.785e-04 9.648e-05 -3.748 -4.016 -0.267 -22.92 FeHCO3+ 1.720e-04 1.458e-04 -3.764 -3.836 -0.072 (0) - FeCO3 1.139e-05 1.147e-05 -4.944 -4.940 0.003 (0) + FeCO3 1.139e-05 1.148e-05 -4.944 -4.940 0.003 (0) FeHPO4 1.075e-05 1.083e-05 -4.969 -4.965 0.003 (0) - FeH2PO4+ 2.804e-06 2.394e-06 -5.552 -5.621 -0.069 (0) - FeCl+ 1.360e-06 1.153e-06 -5.866 -5.938 -0.072 (0) - FeOH+ 1.127e-07 9.598e-08 -6.948 -7.018 -0.070 (0) - FeSO4 2.404e-08 2.423e-08 -7.619 -7.616 0.003 38.42 - FeF+ 9.196e-09 7.796e-09 -8.036 -8.108 -0.072 (0) + FeH2PO4+ 2.804e-06 2.395e-06 -5.552 -5.621 -0.069 (0) + FeCl+ 1.361e-06 1.154e-06 -5.866 -5.938 -0.072 (0) + FeOH+ 1.127e-07 9.600e-08 -6.948 -7.018 -0.070 (0) + FeSO4 2.406e-08 2.424e-08 -7.619 -7.615 0.003 38.42 + FeF+ 9.197e-09 7.798e-09 -8.036 -8.108 -0.072 (0) Fe(OH)2 2.111e-12 2.127e-12 -11.676 -11.672 0.003 (0) - FeHSO4+ 1.846e-14 1.565e-14 -13.734 -13.806 -0.072 (0) - Fe(OH)3- 7.967e-16 6.782e-16 -15.099 -15.169 -0.070 (0) + FeHSO4+ 1.847e-14 1.566e-14 -13.734 -13.805 -0.072 (0) + Fe(OH)3- 7.967e-16 6.783e-16 -15.099 -15.169 -0.070 (0) Fe(3) 3.446e-06 Fe(OH)2+ 2.209e-06 1.886e-06 -5.656 -5.724 -0.069 (0) - Fe(OH)3 1.228e-06 1.237e-06 -5.911 -5.908 0.003 (0) - Fe(OH)4- 7.093e-09 6.056e-09 -8.149 -8.218 -0.069 (0) - FeOH+2 1.951e-09 1.025e-09 -8.710 -8.989 -0.280 (0) - FeH2PO4+2 9.902e-13 5.263e-13 -12.004 -12.279 -0.275 (0) - FeF+2 7.600e-13 3.993e-13 -12.119 -12.399 -0.280 (0) + Fe(OH)3 1.228e-06 1.238e-06 -5.911 -5.907 0.003 (0) + Fe(OH)4- 7.094e-09 6.057e-09 -8.149 -8.218 -0.069 (0) + FeOH+2 1.950e-09 1.025e-09 -8.710 -8.989 -0.279 (0) + FeH2PO4+2 9.901e-13 5.264e-13 -12.004 -12.279 -0.274 (0) + FeF+2 7.599e-13 3.994e-13 -12.119 -12.399 -0.279 (0) FeHPO4+ 2.126e-13 1.810e-13 -12.672 -12.742 -0.070 (0) - Fe+3 1.343e-13 3.948e-14 -12.872 -13.404 -0.532 (0) + Fe+3 1.342e-13 3.949e-14 -12.872 -13.404 -0.531 (0) FeF2+ 1.256e-13 1.069e-13 -12.901 -12.971 -0.070 (0) - FeCl+2 1.204e-14 6.325e-15 -13.919 -14.199 -0.280 (0) - FeF3 1.289e-15 1.299e-15 -14.890 -14.886 0.003 (0) - Fe2(OH)2+4 7.524e-16 5.356e-17 -15.124 -16.271 -1.148 (0) - FeSO4+ 6.767e-16 5.761e-16 -15.170 -15.240 -0.070 (0) - FeCl2+ 4.692e-16 3.995e-16 -15.329 -15.398 -0.070 (0) - Fe3(OH)4+5 5.460e-18 8.791e-20 -17.263 -19.056 -1.793 (0) - FeCl3 3.434e-19 3.460e-19 -18.464 -18.461 0.003 (0) - Fe(SO4)2- 2.622e-20 2.223e-20 -19.581 -19.653 -0.072 (0) - FeHSO4+2 3.115e-22 1.609e-22 -21.507 -21.793 -0.287 (0) + FeCl+2 1.204e-14 6.327e-15 -13.919 -14.199 -0.279 (0) + FeF3 1.290e-15 1.300e-15 -14.889 -14.886 0.003 (0) + Fe2(OH)2+4 7.516e-16 5.357e-17 -15.124 -16.271 -1.147 (0) + FeSO4+ 6.770e-16 5.764e-16 -15.169 -15.239 -0.070 (0) + FeCl2+ 4.694e-16 3.996e-16 -15.328 -15.398 -0.070 (0) + Fe3(OH)4+5 5.451e-18 8.795e-20 -17.264 -19.056 -1.792 (0) + FeCl3 3.435e-19 3.461e-19 -18.464 -18.461 0.003 (0) + Fe(SO4)2- 2.625e-20 2.225e-20 -19.581 -19.653 -0.072 (0) + FeHSO4+2 3.116e-22 1.610e-22 -21.506 -21.793 -0.287 (0) H(0) 1.639e-25 H2 8.195e-26 8.258e-26 -25.086 -25.083 0.003 28.62 K 3.844e-04 - K+ 3.827e-04 3.223e-04 -3.417 -3.492 -0.075 8.52 + K+ 3.827e-04 3.224e-04 -3.417 -3.492 -0.074 8.52 KHCO3 1.692e-06 1.693e-06 -5.772 -5.771 0.000 40.92 - KHPO4- 2.075e-08 1.772e-08 -7.683 -7.752 -0.069 39.53 - KSO4- 1.023e-08 8.858e-09 -7.990 -8.053 -0.062 12.49 + KHPO4- 2.076e-08 1.772e-08 -7.683 -7.751 -0.069 39.53 + KSO4- 1.023e-08 8.863e-09 -7.990 -8.052 -0.062 12.49 Mg 1.286e-03 - Mg+2 1.148e-03 6.211e-04 -2.940 -3.207 -0.267 -20.89 - MgHCO3+ 1.247e-04 1.054e-04 -3.904 -3.977 -0.073 5.01 - MgHPO4 9.651e-06 9.725e-06 -5.015 -5.012 0.003 (0) - MgCO3 2.327e-06 2.345e-06 -5.633 -5.630 0.003 -17.07 - MgH2PO4+ 8.717e-07 7.443e-07 -6.060 -6.128 -0.069 (0) - MgF+ 2.955e-07 2.506e-07 -6.529 -6.601 -0.072 -10.52 - MgSO4 2.051e-07 2.082e-07 -6.688 -6.681 0.007 -14.33 - MgPO4- 2.009e-07 1.715e-07 -6.697 -6.766 -0.069 (0) - MgOH+ 6.483e-09 5.577e-09 -8.188 -8.254 -0.065 (0) - Mg(SO4)2-2 3.081e-12 1.715e-12 -11.511 -11.766 -0.255 10.23 + Mg+2 1.148e-03 6.213e-04 -2.940 -3.207 -0.267 -20.89 + MgHCO3+ 1.248e-04 1.054e-04 -3.904 -3.977 -0.073 5.01 + MgHPO4 9.654e-06 9.728e-06 -5.015 -5.012 0.003 (0) + MgCO3 2.328e-06 2.345e-06 -5.633 -5.630 0.003 -17.07 + MgH2PO4+ 8.719e-07 7.445e-07 -6.060 -6.128 -0.069 (0) + MgF+ 2.956e-07 2.507e-07 -6.529 -6.601 -0.071 -10.52 + MgSO4 2.052e-07 2.084e-07 -6.688 -6.681 0.007 -14.33 + MgPO4- 2.009e-07 1.716e-07 -6.697 -6.766 -0.069 (0) + MgOH+ 6.484e-09 5.578e-09 -8.188 -8.254 -0.065 (0) + Mg(SO4)2-2 3.084e-12 1.716e-12 -11.511 -11.765 -0.254 10.23 Mn(2) 2.426e-05 - Mn+2 1.161e-05 6.275e-06 -4.935 -5.202 -0.267 -19.51 - MnHCO3+ 9.930e-06 8.454e-06 -5.003 -5.073 -0.070 (0) - MnCO3 2.453e-06 2.471e-06 -5.610 -5.607 0.003 (0) - MnCl+ 2.601e-07 2.214e-07 -6.585 -6.655 -0.070 -7.91 - MnSO4 1.545e-09 1.557e-09 -8.811 -8.808 0.003 30.75 - MnCl2 8.307e-10 8.371e-10 -9.081 -9.077 0.003 108.66 - MnOH+ 5.367e-10 4.569e-10 -9.270 -9.340 -0.070 (0) - MnF+ 4.121e-10 3.509e-10 -9.385 -9.455 -0.070 (0) - MnCl3- 2.345e-12 1.997e-12 -11.630 -11.700 -0.070 44.03 - Mn(NO3)2 2.317e-17 2.335e-17 -16.635 -16.632 0.003 45.87 - Mn(OH)3- 1.165e-19 9.919e-20 -18.934 -19.004 -0.070 (0) -Mn(3) 6.895e-28 - Mn+3 6.895e-28 2.027e-28 -27.161 -27.693 -0.532 (0) + Mn+2 1.161e-05 6.276e-06 -4.935 -5.202 -0.267 -19.51 + MnHCO3+ 9.931e-06 8.456e-06 -5.003 -5.073 -0.070 (0) + MnCO3 2.453e-06 2.472e-06 -5.610 -5.607 0.003 (0) + MnCl+ 2.601e-07 2.215e-07 -6.585 -6.655 -0.070 -7.91 + MnSO4 1.546e-09 1.558e-09 -8.811 -8.807 0.003 30.75 + MnCl2 8.310e-10 8.373e-10 -9.080 -9.077 0.003 108.66 + MnOH+ 5.367e-10 4.570e-10 -9.270 -9.340 -0.070 (0) + MnF+ 4.122e-10 3.510e-10 -9.385 -9.455 -0.070 (0) + MnCl3- 2.346e-12 1.998e-12 -11.630 -11.700 -0.070 44.03 + Mn(NO3)2 2.318e-17 2.336e-17 -16.635 -16.632 0.003 45.87 + Mn(OH)3- 1.165e-19 9.920e-20 -18.934 -19.003 -0.070 (0) +Mn(3) 6.892e-28 + Mn+3 6.892e-28 2.028e-28 -27.162 -27.693 -0.531 (0) N(5) 1.134e-06 - NO3- 1.134e-06 9.501e-07 -5.945 -6.022 -0.077 27.83 - Mn(NO3)2 2.317e-17 2.335e-17 -16.635 -16.632 0.003 45.87 + NO3- 1.134e-06 9.502e-07 -5.945 -6.022 -0.077 27.83 + Mn(NO3)2 2.318e-17 2.336e-17 -16.635 -16.632 0.003 45.87 Na 1.177e-02 - Na+ 1.168e-02 9.940e-03 -1.932 -2.003 -0.070 -2.23 - NaHCO3 8.306e-05 8.434e-05 -4.081 -4.074 0.007 31.85 - NaHPO4- 6.400e-07 5.465e-07 -6.194 -6.262 -0.069 35.80 - NaSO4- 3.039e-07 2.597e-07 -6.517 -6.586 -0.068 -13.79 + Na+ 1.168e-02 9.941e-03 -1.932 -2.003 -0.070 -2.23 + NaHCO3 8.307e-05 8.435e-05 -4.081 -4.074 0.007 31.85 + NaHPO4- 6.400e-07 5.465e-07 -6.194 -6.262 -0.069 35.79 + NaSO4- 3.041e-07 2.598e-07 -6.517 -6.585 -0.068 -13.80 NaF 4.588e-08 4.623e-08 -7.338 -7.335 0.003 6.57 - NaOH 2.977e-20 3.000e-20 -19.526 -19.523 0.003 (0) + NaOH 2.978e-20 3.000e-20 -19.526 -19.523 0.003 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -47.208 -47.205 0.003 28.98 P 1.683e-04 - H2PO4- 5.800e-05 4.952e-05 -4.237 -4.305 -0.069 33.67 - HPO4-2 5.367e-05 2.820e-05 -4.270 -4.550 -0.280 7.50 - CaHPO4 2.838e-05 2.860e-05 -4.547 -4.544 0.003 (0) + H2PO4- 5.800e-05 4.953e-05 -4.237 -4.305 -0.069 33.67 + HPO4-2 5.365e-05 2.820e-05 -4.270 -4.550 -0.279 7.50 + CaHPO4 2.839e-05 2.861e-05 -4.547 -4.544 0.003 (0) FeHPO4 1.075e-05 1.083e-05 -4.969 -4.965 0.003 (0) - MgHPO4 9.651e-06 9.725e-06 -5.015 -5.012 0.003 (0) - FeH2PO4+ 2.804e-06 2.394e-06 -5.552 -5.621 -0.069 (0) - CaH2PO4+ 2.721e-06 2.324e-06 -5.565 -5.634 -0.069 (0) - MgH2PO4+ 8.717e-07 7.443e-07 -6.060 -6.128 -0.069 (0) - NaHPO4- 6.400e-07 5.465e-07 -6.194 -6.262 -0.069 35.80 - CaPO4- 5.920e-07 5.055e-07 -6.228 -6.296 -0.069 (0) - MgPO4- 2.009e-07 1.715e-07 -6.697 -6.766 -0.069 (0) - KHPO4- 2.075e-08 1.772e-08 -7.683 -7.752 -0.069 39.53 + MgHPO4 9.654e-06 9.728e-06 -5.015 -5.012 0.003 (0) + FeH2PO4+ 2.804e-06 2.395e-06 -5.552 -5.621 -0.069 (0) + CaH2PO4+ 2.722e-06 2.324e-06 -5.565 -5.634 -0.069 (0) + MgH2PO4+ 8.719e-07 7.445e-07 -6.060 -6.128 -0.069 (0) + NaHPO4- 6.400e-07 5.465e-07 -6.194 -6.262 -0.069 35.79 + CaPO4- 5.922e-07 5.057e-07 -6.228 -6.296 -0.069 (0) + MgPO4- 2.009e-07 1.716e-07 -6.697 -6.766 -0.069 (0) + KHPO4- 2.076e-08 1.772e-08 -7.683 -7.751 -0.069 39.53 H3PO4 6.018e-10 6.064e-10 -9.221 -9.217 0.003 46.40 - PO4-3 4.257e-10 9.332e-11 -9.371 -10.030 -0.659 -21.00 - FeH2PO4+2 9.902e-13 5.263e-13 -12.004 -12.279 -0.275 (0) + PO4-3 4.254e-10 9.333e-11 -9.371 -10.030 -0.659 -21.00 + FeH2PO4+2 9.901e-13 5.264e-13 -12.004 -12.279 -0.274 (0) FeHPO4+ 2.126e-13 1.810e-13 -12.672 -12.742 -0.070 (0) S(6) 4.874e-06 - SO4-2 3.577e-06 1.874e-06 -5.446 -5.727 -0.281 17.73 - CaSO4 7.271e-07 7.327e-07 -6.138 -6.135 0.003 6.80 - NaSO4- 3.039e-07 2.597e-07 -6.517 -6.586 -0.068 -13.79 - MgSO4 2.051e-07 2.082e-07 -6.688 -6.681 0.007 -14.33 - AmmHSO4- 2.410e-08 2.061e-08 -7.618 -7.686 -0.068 -11.34 - FeSO4 2.404e-08 2.423e-08 -7.619 -7.616 0.003 38.42 - KSO4- 1.023e-08 8.858e-09 -7.990 -8.053 -0.062 12.49 - MnSO4 1.545e-09 1.557e-09 -8.811 -8.808 0.003 30.75 - HSO4- 1.592e-11 1.349e-11 -10.798 -10.870 -0.072 39.05 - Mg(SO4)2-2 3.081e-12 1.715e-12 -11.511 -11.766 -0.255 10.23 - CaHSO4+ 4.725e-13 4.006e-13 -12.326 -12.397 -0.072 (0) - FeHSO4+ 1.846e-14 1.565e-14 -13.734 -13.806 -0.072 (0) - FeSO4+ 6.767e-16 5.761e-16 -15.170 -15.240 -0.070 (0) - Fe(SO4)2- 2.622e-20 2.223e-20 -19.581 -19.653 -0.072 (0) - FeHSO4+2 3.115e-22 1.609e-22 -21.507 -21.793 -0.287 (0) + SO4-2 3.578e-06 1.875e-06 -5.446 -5.727 -0.281 17.73 + CaSO4 7.277e-07 7.332e-07 -6.138 -6.135 0.003 6.80 + NaSO4- 3.041e-07 2.598e-07 -6.517 -6.585 -0.068 -13.80 + MgSO4 2.052e-07 2.084e-07 -6.688 -6.681 0.007 -14.33 + FeSO4 2.406e-08 2.424e-08 -7.619 -7.615 0.003 38.42 + AmmHSO4- 2.276e-08 1.947e-08 -7.643 -7.711 -0.068 -11.35 + KSO4- 1.023e-08 8.863e-09 -7.990 -8.052 -0.062 12.49 + MnSO4 1.546e-09 1.558e-09 -8.811 -8.807 0.003 30.75 + HSO4- 1.592e-11 1.350e-11 -10.798 -10.870 -0.072 39.05 + Mg(SO4)2-2 3.084e-12 1.716e-12 -11.511 -11.765 -0.254 10.23 + CaHSO4+ 4.728e-13 4.009e-13 -12.325 -12.397 -0.072 (0) + FeHSO4+ 1.847e-14 1.566e-14 -13.734 -13.805 -0.072 (0) + FeSO4+ 6.770e-16 5.764e-16 -15.169 -15.239 -0.070 (0) + Fe(SO4)2- 2.625e-20 2.225e-20 -19.581 -19.653 -0.072 (0) + FeHSO4+2 3.116e-22 1.610e-22 -21.506 -21.793 -0.287 (0) Si 5.711e-04 H4SiO4 5.705e-04 5.748e-04 -3.244 -3.240 0.003 53.63 H3SiO4- 5.707e-07 4.822e-07 -6.244 -6.317 -0.073 27.53 - H2SiO4-2 2.170e-13 1.153e-13 -12.664 -12.938 -0.275 (0) - SiF6-2 1.922e-31 1.010e-31 -30.716 -30.996 -0.280 41.71 + H2SiO4-2 2.169e-13 1.153e-13 -12.664 -12.938 -0.274 (0) + SiF6-2 1.923e-31 1.010e-31 -30.716 -30.995 -0.279 41.71 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(283 K, 1 atm) - Amm(g) -7.74 -5.62 2.12 Amm + Amm(g) -7.77 -5.65 2.12 Amm Anhydrite -4.21 -8.33 -4.12 CaSO4 Aragonite 0.34 -7.91 -8.26 CaCO3 Arcanite -10.61 -12.71 -2.10 K2SO4 @@ -2479,13 +2479,13 @@ Si 5.711e-04 Gypsum -3.74 -8.34 -4.60 CaSO4:2H2O H2(g) -22.03 -25.08 -3.06 H2 H2O(g) -1.90 -0.00 1.90 H2O - Halite -5.62 -4.07 1.56 NaCl + Halite -5.62 -4.06 1.56 NaCl Hausmannite -16.46 48.39 64.86 Mn3O4 Hematite 18.03 15.19 -2.84 Fe2O3 Hexahydrite -7.35 -8.94 -1.59 MgSO4:6H2O Hydroxyapatite 3.36 1.31 -2.05 Ca5(PO4)3OH Jarosite-K -5.14 -13.16 -8.02 KFe3(SO4)2(OH)6 - Kieserite -7.63 -8.93 -1.31 MgSO4:H2O + Kieserite -7.62 -8.93 -1.31 MgSO4:H2O Manganite -5.54 19.80 25.34 MnOOH Melanterite -7.34 -9.75 -2.41 FeSO4:7H2O Mirabilite -7.78 -9.74 -1.95 Na2SO4:10H2O @@ -2517,7 +2517,7 @@ Initial solution 10. Elements Molality Moles Alkalinity 1.618e-02 1.618e-02 - Amm 1.012e-03 1.012e-03 + Amm 9.552e-04 9.552e-04 Ca 7.604e-03 7.604e-03 Cl 1.890e-02 1.890e-02 F 8.857e-06 8.857e-06 @@ -2535,20 +2535,20 @@ Initial solution 10. pH = 6.800 pe = 4.000 - Specific Conductance (µS/cm, 10°C) = 2490 + Specific Conductance (µS/cm, 10°C) = 2488 Density (g/cm³) = 1.00169 Volume (L) = 1.00108 - Viscosity (mPa s) = 1.31374 + Viscosity (mPa s) = 1.31375 Activity of water = 0.999 - Ionic strength (mol/kgw) = 4.519e-02 + Ionic strength (mol/kgw) = 4.516e-02 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 2.197e-02 Total CO2 (mol/kg) = 2.197e-02 Temperature (°C) = 10.30 - Electrical balance (eq) = 2.468e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 3.45 + Electrical balance (eq) = 2.411e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 3.37 Iterations = 10 (105 overall) - Total H = 1.110321e+02 + Total H = 1.110320e+02 Total O = 5.556926e+01 ----------------------------Distribution of species---------------------------- @@ -2557,179 +2557,179 @@ Initial solution 10. Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.842e-07 1.585e-07 -6.735 -6.800 -0.065 0.00 - OH- 2.317e-08 1.904e-08 -7.635 -7.720 -0.085 -4.79 + OH- 2.316e-08 1.904e-08 -7.635 -7.720 -0.085 -4.79 H2O 5.551e+01 9.988e-01 1.744 -0.001 0.000 18.02 -Amm 1.012e-03 - AmmH+ 1.011e-03 8.211e-04 -2.995 -3.086 -0.090 17.29 - Amm 9.782e-07 9.884e-07 -6.010 -6.005 0.005 23.53 - AmmHSO4- 7.982e-09 6.693e-09 -8.098 -8.174 -0.076 -9.76 +Amm 9.552e-04 + AmmH+ 9.543e-04 7.753e-04 -3.020 -3.111 -0.090 17.29 + Amm 9.236e-07 9.332e-07 -6.035 -6.030 0.005 23.53 + AmmHSO4- 7.538e-09 6.321e-09 -8.123 -8.199 -0.076 -9.76 C(4) 2.197e-02 HCO3- 1.550e-02 1.298e-02 -1.810 -1.887 -0.077 23.11 CO2 5.904e-03 5.945e-03 -2.229 -2.226 0.003 33.68 FeHCO3+ 1.713e-04 1.423e-04 -3.766 -3.847 -0.081 (0) - MgHCO3+ 1.480e-04 1.223e-04 -3.830 -3.913 -0.083 5.03 - CaHCO3+ 1.104e-04 9.294e-05 -3.957 -4.032 -0.075 122.02 - NaHCO3 9.775e-05 9.980e-05 -4.010 -4.001 0.009 31.85 - CaCO3 1.336e-05 1.350e-05 -4.874 -4.870 0.005 -14.65 - MnHCO3+ 1.035e-05 8.638e-06 -4.985 -5.064 -0.079 (0) - FeCO3 6.992e-06 7.066e-06 -5.155 -5.151 0.005 (0) - CO3-2 5.460e-06 2.686e-06 -5.263 -5.571 -0.308 -5.52 - MgCO3 1.699e-06 1.717e-06 -5.770 -5.765 0.005 -17.07 - KHCO3 1.658e-06 1.659e-06 -5.781 -5.780 0.000 40.92 + MgHCO3+ 1.481e-04 1.223e-04 -3.830 -3.912 -0.083 5.03 + CaHCO3+ 1.104e-04 9.295e-05 -3.957 -4.032 -0.075 122.02 + NaHCO3 9.776e-05 9.981e-05 -4.010 -4.001 0.009 31.85 + CaCO3 1.337e-05 1.350e-05 -4.874 -4.870 0.005 -14.65 + MnHCO3+ 1.035e-05 8.639e-06 -4.985 -5.064 -0.079 (0) + FeCO3 6.993e-06 7.066e-06 -5.155 -5.151 0.005 (0) + CO3-2 5.459e-06 2.686e-06 -5.263 -5.571 -0.308 -5.52 + MgCO3 1.700e-06 1.717e-06 -5.770 -5.765 0.005 -17.07 + KHCO3 1.658e-06 1.659e-06 -5.780 -5.780 0.000 40.92 MnCO3 1.577e-06 1.593e-06 -5.802 -5.798 0.005 (0) - (CO2)2 3.784e-07 3.824e-07 -6.422 -6.418 0.005 67.36 + (CO2)2 3.784e-07 3.824e-07 -6.422 -6.417 0.005 67.36 Ca 7.604e-03 Ca+2 7.446e-03 3.672e-03 -2.128 -2.435 -0.307 -18.00 - CaHCO3+ 1.104e-04 9.294e-05 -3.957 -4.032 -0.075 122.02 - CaHPO4 2.880e-05 2.910e-05 -4.541 -4.536 0.005 (0) - CaCO3 1.336e-05 1.350e-05 -4.874 -4.870 0.005 -14.65 - CaH2PO4+ 4.475e-06 3.748e-06 -5.349 -5.426 -0.077 (0) - CaSO4 5.354e-07 5.410e-07 -6.271 -6.267 0.005 6.80 + CaHCO3+ 1.104e-04 9.295e-05 -3.957 -4.032 -0.075 122.02 + CaHPO4 2.881e-05 2.911e-05 -4.541 -4.536 0.005 (0) + CaCO3 1.337e-05 1.350e-05 -4.874 -4.870 0.005 -14.65 + CaH2PO4+ 4.476e-06 3.748e-06 -5.349 -5.426 -0.077 (0) + CaSO4 5.356e-07 5.412e-07 -6.271 -6.267 0.005 6.80 CaPO4- 3.876e-07 3.246e-07 -6.412 -6.489 -0.077 (0) - CaOH+ 4.623e-09 3.840e-09 -8.335 -8.416 -0.081 (0) - CaHSO4+ 5.643e-13 4.688e-13 -12.248 -12.329 -0.081 (0) + CaOH+ 4.624e-09 3.841e-09 -8.335 -8.416 -0.081 (0) + CaHSO4+ 5.645e-13 4.690e-13 -12.248 -12.329 -0.081 (0) Cl 1.890e-02 Cl- 1.889e-02 1.558e-02 -1.724 -1.808 -0.084 17.54 FeCl+ 2.839e-06 2.358e-06 -5.547 -5.627 -0.081 (0) - MnCl+ 5.680e-07 4.739e-07 -6.246 -6.324 -0.079 -7.89 - MnCl2 3.189e-09 3.222e-09 -8.496 -8.492 0.005 108.66 - HCl 8.913e-10 9.317e-10 -9.050 -9.031 0.019 (0) - MnCl3- 1.657e-11 1.382e-11 -10.781 -10.859 -0.079 44.08 - FeCl+2 2.668e-14 1.293e-14 -13.574 -13.888 -0.314 (0) + MnCl+ 5.680e-07 4.740e-07 -6.246 -6.324 -0.079 -7.89 + MnCl2 3.190e-09 3.223e-09 -8.496 -8.492 0.005 108.66 + HCl 8.914e-10 9.317e-10 -9.050 -9.031 0.019 (0) + MnCl3- 1.657e-11 1.383e-11 -10.781 -10.859 -0.079 44.08 + FeCl+2 2.668e-14 1.294e-14 -13.574 -13.888 -0.314 (0) FeCl2+ 1.761e-15 1.469e-15 -14.754 -14.833 -0.079 (0) - FeCl3 2.265e-18 2.288e-18 -17.645 -17.640 0.005 (0) + FeCl3 2.265e-18 2.289e-18 -17.645 -17.640 0.005 (0) F 8.857e-06 - F- 8.442e-06 6.938e-06 -5.074 -5.159 -0.085 -1.52 - MgF+ 3.503e-07 2.909e-07 -6.456 -6.536 -0.081 -10.50 - NaF 5.414e-08 5.470e-08 -7.267 -7.262 0.005 6.57 - FeF+ 9.160e-09 7.609e-09 -8.038 -8.119 -0.081 (0) - HF 1.263e-09 1.276e-09 -8.899 -8.894 0.005 11.66 - MnF+ 4.296e-10 3.585e-10 -9.367 -9.446 -0.079 (0) - FeF+2 8.039e-13 3.897e-13 -12.095 -12.409 -0.314 (0) - FeF2+ 1.073e-13 8.957e-14 -12.969 -13.048 -0.079 (0) + F- 8.442e-06 6.939e-06 -5.074 -5.159 -0.085 -1.52 + MgF+ 3.504e-07 2.910e-07 -6.455 -6.536 -0.081 -10.50 + NaF 5.414e-08 5.471e-08 -7.266 -7.262 0.005 6.57 + FeF+ 9.161e-09 7.610e-09 -8.038 -8.119 -0.081 (0) + HF 1.263e-09 1.277e-09 -8.898 -8.894 0.005 11.66 + MnF+ 4.297e-10 3.585e-10 -9.367 -9.445 -0.079 (0) + FeF+2 8.039e-13 3.898e-13 -12.095 -12.409 -0.314 (0) + FeF2+ 1.074e-13 8.958e-14 -12.969 -13.048 -0.079 (0) HF2- 3.549e-14 2.948e-14 -13.450 -13.530 -0.081 21.26 - FeF3 9.249e-16 9.345e-16 -15.034 -15.029 0.005 (0) - SiF6-2 5.485e-31 2.659e-31 -30.261 -30.575 -0.314 41.81 + FeF3 9.251e-16 9.347e-16 -15.034 -15.029 0.005 (0) + SiF6-2 5.486e-31 2.660e-31 -30.261 -30.575 -0.314 41.81 Fe(2) 4.115e-04 - Fe+2 2.184e-04 1.097e-04 -3.661 -3.960 -0.299 -22.86 + Fe+2 2.183e-04 1.097e-04 -3.661 -3.960 -0.299 -22.86 FeHCO3+ 1.713e-04 1.423e-04 -3.766 -3.847 -0.081 (0) - FeHPO4 8.338e-06 8.425e-06 -5.079 -5.074 0.005 (0) - FeCO3 6.992e-06 7.066e-06 -5.155 -5.151 0.005 (0) + FeHPO4 8.339e-06 8.426e-06 -5.079 -5.074 0.005 (0) + FeCO3 6.993e-06 7.066e-06 -5.155 -5.151 0.005 (0) FeH2PO4+ 3.526e-06 2.953e-06 -5.453 -5.530 -0.077 (0) FeCl+ 2.839e-06 2.358e-06 -5.547 -5.627 -0.081 (0) - FeOH+ 8.249e-08 6.883e-08 -7.084 -7.162 -0.079 (0) - FeSO4 1.354e-08 1.368e-08 -7.869 -7.864 0.005 38.42 - FeF+ 9.160e-09 7.609e-09 -8.038 -8.119 -0.081 (0) - Fe(OH)2 9.521e-13 9.621e-13 -12.021 -12.017 0.005 (0) - FeHSO4+ 1.686e-14 1.400e-14 -13.773 -13.854 -0.081 (0) - Fe(OH)3- 2.319e-16 1.935e-16 -15.635 -15.713 -0.079 (0) + FeOH+ 8.250e-08 6.884e-08 -7.084 -7.162 -0.079 (0) + FeSO4 1.354e-08 1.368e-08 -7.868 -7.864 0.005 38.42 + FeF+ 9.161e-09 7.610e-09 -8.038 -8.119 -0.081 (0) + Fe(OH)2 9.522e-13 9.622e-13 -12.021 -12.017 0.005 (0) + FeHSO4+ 1.686e-14 1.401e-14 -13.773 -13.854 -0.081 (0) + Fe(OH)3- 2.320e-16 1.936e-16 -15.635 -15.713 -0.079 (0) Fe(3) 1.371e-06 - Fe(OH)2+ 1.019e-06 8.532e-07 -5.992 -6.069 -0.077 (0) + Fe(OH)2+ 1.019e-06 8.533e-07 -5.992 -6.069 -0.077 (0) Fe(OH)3 3.494e-07 3.531e-07 -6.457 -6.452 0.005 (0) FeOH+2 1.516e-09 7.350e-10 -8.819 -9.134 -0.314 (0) - Fe(OH)4- 1.302e-09 1.090e-09 -8.886 -8.963 -0.077 (0) - FeH2PO4+2 1.319e-12 6.490e-13 -11.880 -12.188 -0.308 (0) - FeF+2 8.039e-13 3.897e-13 -12.095 -12.409 -0.314 (0) + Fe(OH)4- 1.302e-09 1.090e-09 -8.885 -8.963 -0.077 (0) + FeH2PO4+2 1.319e-12 6.491e-13 -11.880 -12.188 -0.308 (0) + FeF+2 8.039e-13 3.898e-13 -12.095 -12.409 -0.314 (0) Fe+3 1.733e-13 4.489e-14 -12.761 -13.348 -0.587 (0) FeHPO4+ 1.688e-13 1.408e-13 -12.773 -12.851 -0.079 (0) - FeF2+ 1.073e-13 8.957e-14 -12.969 -13.048 -0.079 (0) - FeCl+2 2.668e-14 1.293e-14 -13.574 -13.888 -0.314 (0) + FeF2+ 1.074e-13 8.958e-14 -12.969 -13.048 -0.079 (0) + FeCl+2 2.668e-14 1.294e-14 -13.574 -13.888 -0.314 (0) FeCl2+ 1.761e-15 1.469e-15 -14.754 -14.833 -0.079 (0) - FeF3 9.249e-16 9.345e-16 -15.034 -15.029 0.005 (0) - Fe2(OH)2+4 5.359e-16 2.754e-17 -15.271 -16.560 -1.289 (0) - FeSO4+ 3.898e-16 3.252e-16 -15.409 -15.488 -0.079 (0) - FeCl3 2.265e-18 2.288e-18 -17.645 -17.640 0.005 (0) - Fe3(OH)4+5 2.113e-18 2.045e-20 -17.675 -19.689 -2.014 (0) - Fe(SO4)2- 7.503e-21 6.232e-21 -20.125 -20.205 -0.081 (0) - FeHSO4+2 3.023e-22 1.440e-22 -21.520 -21.842 -0.322 (0) + FeF3 9.251e-16 9.347e-16 -15.034 -15.029 0.005 (0) + Fe2(OH)2+4 5.357e-16 2.755e-17 -15.271 -16.560 -1.289 (0) + FeSO4+ 3.899e-16 3.253e-16 -15.409 -15.488 -0.079 (0) + FeCl3 2.265e-18 2.289e-18 -17.645 -17.640 0.005 (0) + Fe3(OH)4+5 2.111e-18 2.046e-20 -17.675 -19.689 -2.014 (0) + Fe(SO4)2- 7.507e-21 6.236e-21 -20.125 -20.205 -0.081 (0) + FeHSO4+2 3.024e-22 1.440e-22 -21.519 -21.842 -0.322 (0) H(0) 4.106e-25 H2 2.053e-25 2.074e-25 -24.688 -24.683 0.005 28.62 K 4.487e-04 K+ 4.470e-04 3.679e-04 -3.350 -3.434 -0.085 8.55 - KHCO3 1.658e-06 1.659e-06 -5.781 -5.780 0.000 40.92 + KHCO3 1.658e-06 1.659e-06 -5.780 -5.780 0.000 40.92 KHPO4- 1.653e-08 1.384e-08 -7.782 -7.859 -0.077 39.56 - KSO4- 5.878e-09 5.021e-09 -8.231 -8.299 -0.068 12.49 + KSO4- 5.880e-09 5.023e-09 -8.231 -8.299 -0.068 12.49 Mg 1.827e-03 - Mg+2 1.666e-03 8.397e-04 -2.778 -3.076 -0.298 -20.83 - MgHCO3+ 1.480e-04 1.223e-04 -3.830 -3.913 -0.083 5.03 - MgHPO4 8.906e-06 8.999e-06 -5.050 -5.046 0.005 (0) - MgCO3 1.699e-06 1.717e-06 -5.770 -5.765 0.005 -17.07 + Mg+2 1.666e-03 8.399e-04 -2.778 -3.076 -0.297 -20.83 + MgHCO3+ 1.481e-04 1.223e-04 -3.830 -3.912 -0.083 5.03 + MgHPO4 8.907e-06 9.000e-06 -5.050 -5.046 0.005 (0) + MgCO3 1.700e-06 1.717e-06 -5.770 -5.765 0.005 -17.07 MgH2PO4+ 1.303e-06 1.092e-06 -5.885 -5.962 -0.077 (0) - MgF+ 3.503e-07 2.909e-07 -6.456 -6.536 -0.081 -10.50 - MgSO4 1.369e-07 1.398e-07 -6.864 -6.854 0.009 -14.33 - MgPO4- 1.196e-07 1.001e-07 -6.922 -6.999 -0.077 (0) - MgOH+ 5.626e-09 4.756e-09 -8.250 -8.323 -0.073 (0) - Mg(SO4)2-2 1.097e-12 5.716e-13 -11.960 -12.243 -0.283 11.99 + MgF+ 3.504e-07 2.910e-07 -6.455 -6.536 -0.081 -10.50 + MgSO4 1.370e-07 1.399e-07 -6.863 -6.854 0.009 -14.33 + MgPO4- 1.196e-07 1.002e-07 -6.922 -6.999 -0.077 (0) + MgOH+ 5.627e-09 4.757e-09 -8.250 -8.323 -0.073 (0) + Mg(SO4)2-2 1.097e-12 5.719e-13 -11.960 -12.243 -0.283 11.98 Mn(2) 2.737e-05 - Mn+2 1.487e-05 7.468e-06 -4.828 -5.127 -0.299 -19.27 - MnHCO3+ 1.035e-05 8.638e-06 -4.985 -5.064 -0.079 (0) + Mn+2 1.487e-05 7.469e-06 -4.828 -5.127 -0.299 -19.27 + MnHCO3+ 1.035e-05 8.639e-06 -4.985 -5.064 -0.079 (0) MnCO3 1.577e-06 1.593e-06 -5.802 -5.798 0.005 (0) - MnCl+ 5.680e-07 4.739e-07 -6.246 -6.324 -0.079 -7.89 - MnCl2 3.189e-09 3.222e-09 -8.496 -8.492 0.005 108.66 - MnSO4 9.105e-10 9.201e-10 -9.041 -9.036 0.005 30.75 - MnF+ 4.296e-10 3.585e-10 -9.367 -9.446 -0.079 (0) + MnCl+ 5.680e-07 4.740e-07 -6.246 -6.324 -0.079 -7.89 + MnCl2 3.190e-09 3.223e-09 -8.496 -8.492 0.005 108.66 + MnSO4 9.108e-10 9.203e-10 -9.041 -9.036 0.005 30.75 + MnF+ 4.297e-10 3.585e-10 -9.367 -9.445 -0.079 (0) MnOH+ 4.111e-10 3.430e-10 -9.386 -9.465 -0.079 (0) - MnCl3- 1.657e-11 1.382e-11 -10.781 -10.859 -0.079 44.08 - Mn(NO3)2 5.251e-16 5.306e-16 -15.280 -15.275 0.005 45.87 + MnCl3- 1.657e-11 1.383e-11 -10.781 -10.859 -0.079 44.08 + Mn(NO3)2 5.252e-16 5.307e-16 -15.280 -15.275 0.005 45.87 Mn(OH)3- 3.551e-20 2.963e-20 -19.450 -19.528 -0.079 (0) -Mn(3) 9.316e-28 - Mn+3 9.316e-28 2.413e-28 -27.031 -27.618 -0.587 (0) +Mn(3) 9.314e-28 + Mn+3 9.314e-28 2.413e-28 -27.031 -27.617 -0.587 (0) N(5) 5.080e-06 NO3- 5.080e-06 4.152e-06 -5.294 -5.382 -0.088 27.86 - Mn(NO3)2 5.251e-16 5.306e-16 -15.280 -15.275 0.005 45.87 + Mn(NO3)2 5.252e-16 5.307e-16 -15.280 -15.275 0.005 45.87 Na 1.653e-02 Na+ 1.643e-02 1.370e-02 -1.784 -1.863 -0.079 -2.19 - NaHCO3 9.775e-05 9.980e-05 -4.010 -4.001 0.009 31.85 - NaHPO4- 6.156e-07 5.155e-07 -6.211 -6.288 -0.077 36.49 - NaSO4- 2.121e-07 1.778e-07 -6.674 -6.750 -0.077 -12.34 - NaF 5.414e-08 5.470e-08 -7.267 -7.262 0.005 6.57 + NaHCO3 9.776e-05 9.981e-05 -4.010 -4.001 0.009 31.85 + NaHPO4- 6.156e-07 5.156e-07 -6.211 -6.288 -0.077 36.49 + NaSO4- 2.121e-07 1.778e-07 -6.673 -6.750 -0.077 -12.34 + NaF 5.414e-08 5.471e-08 -7.266 -7.262 0.005 6.57 NaOH 2.582e-20 2.609e-20 -19.588 -19.584 0.005 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -48.009 -48.005 0.005 28.98 P 1.604e-04 H2PO4- 6.414e-05 5.372e-05 -4.193 -4.270 -0.077 33.70 - HPO4-2 3.981e-05 1.930e-05 -4.400 -4.715 -0.314 7.60 - CaHPO4 2.880e-05 2.910e-05 -4.541 -4.536 0.005 (0) - MgHPO4 8.906e-06 8.999e-06 -5.050 -5.046 0.005 (0) - FeHPO4 8.338e-06 8.425e-06 -5.079 -5.074 0.005 (0) - CaH2PO4+ 4.475e-06 3.748e-06 -5.349 -5.426 -0.077 (0) + HPO4-2 3.980e-05 1.930e-05 -4.400 -4.715 -0.314 7.60 + CaHPO4 2.881e-05 2.911e-05 -4.541 -4.536 0.005 (0) + MgHPO4 8.907e-06 9.000e-06 -5.050 -5.046 0.005 (0) + FeHPO4 8.339e-06 8.426e-06 -5.079 -5.074 0.005 (0) + CaH2PO4+ 4.476e-06 3.748e-06 -5.349 -5.426 -0.077 (0) FeH2PO4+ 3.526e-06 2.953e-06 -5.453 -5.530 -0.077 (0) MgH2PO4+ 1.303e-06 1.092e-06 -5.885 -5.962 -0.077 (0) - NaHPO4- 6.156e-07 5.155e-07 -6.211 -6.288 -0.077 36.49 + NaHPO4- 6.156e-07 5.156e-07 -6.211 -6.288 -0.077 36.49 CaPO4- 3.876e-07 3.246e-07 -6.412 -6.489 -0.077 (0) - MgPO4- 1.196e-07 1.001e-07 -6.922 -6.999 -0.077 (0) + MgPO4- 1.196e-07 1.002e-07 -6.922 -6.999 -0.077 (0) KHPO4- 1.653e-08 1.384e-08 -7.782 -7.859 -0.077 39.56 H3PO4 1.032e-09 1.042e-09 -8.986 -8.982 0.005 46.40 - PO4-3 2.246e-10 4.030e-11 -9.649 -10.395 -0.746 -20.78 - FeH2PO4+2 1.319e-12 6.490e-13 -11.880 -12.188 -0.308 (0) + PO4-3 2.245e-10 4.030e-11 -9.649 -10.395 -0.746 -20.78 + FeH2PO4+2 1.319e-12 6.491e-13 -11.880 -12.188 -0.308 (0) FeHPO4+ 1.688e-13 1.408e-13 -12.773 -12.851 -0.079 (0) S(6) 2.840e-06 - SO4-2 1.928e-06 9.305e-07 -5.715 -6.031 -0.316 18.65 - CaSO4 5.354e-07 5.410e-07 -6.271 -6.267 0.005 6.80 - NaSO4- 2.121e-07 1.778e-07 -6.674 -6.750 -0.077 -12.34 - MgSO4 1.369e-07 1.398e-07 -6.864 -6.854 0.009 -14.33 - FeSO4 1.354e-08 1.368e-08 -7.869 -7.864 0.005 38.42 - AmmHSO4- 7.982e-09 6.693e-09 -8.098 -8.174 -0.076 -9.76 - KSO4- 5.878e-09 5.021e-09 -8.231 -8.299 -0.068 12.49 - MnSO4 9.105e-10 9.201e-10 -9.041 -9.036 0.005 30.75 - HSO4- 1.278e-11 1.062e-11 -10.893 -10.974 -0.081 39.08 - Mg(SO4)2-2 1.097e-12 5.716e-13 -11.960 -12.243 -0.283 11.99 - CaHSO4+ 5.643e-13 4.688e-13 -12.248 -12.329 -0.081 (0) - FeHSO4+ 1.686e-14 1.400e-14 -13.773 -13.854 -0.081 (0) - FeSO4+ 3.898e-16 3.252e-16 -15.409 -15.488 -0.079 (0) - Fe(SO4)2- 7.503e-21 6.232e-21 -20.125 -20.205 -0.081 (0) - FeHSO4+2 3.023e-22 1.440e-22 -21.520 -21.842 -0.322 (0) + SO4-2 1.928e-06 9.307e-07 -5.715 -6.031 -0.316 18.65 + CaSO4 5.356e-07 5.412e-07 -6.271 -6.267 0.005 6.80 + NaSO4- 2.121e-07 1.778e-07 -6.673 -6.750 -0.077 -12.34 + MgSO4 1.370e-07 1.399e-07 -6.863 -6.854 0.009 -14.33 + FeSO4 1.354e-08 1.368e-08 -7.868 -7.864 0.005 38.42 + AmmHSO4- 7.538e-09 6.321e-09 -8.123 -8.199 -0.076 -9.76 + KSO4- 5.880e-09 5.023e-09 -8.231 -8.299 -0.068 12.49 + MnSO4 9.108e-10 9.203e-10 -9.041 -9.036 0.005 30.75 + HSO4- 1.279e-11 1.062e-11 -10.893 -10.974 -0.081 39.08 + Mg(SO4)2-2 1.097e-12 5.719e-13 -11.960 -12.243 -0.283 11.98 + CaHSO4+ 5.645e-13 4.690e-13 -12.248 -12.329 -0.081 (0) + FeHSO4+ 1.686e-14 1.401e-14 -13.773 -13.854 -0.081 (0) + FeSO4+ 3.899e-16 3.253e-16 -15.409 -15.488 -0.079 (0) + Fe(SO4)2- 7.507e-21 6.236e-21 -20.125 -20.205 -0.081 (0) + FeHSO4+2 3.024e-22 1.440e-22 -21.519 -21.842 -0.322 (0) Si 5.927e-04 H4SiO4 5.923e-04 5.985e-04 -3.227 -3.223 0.005 53.63 H3SiO4- 3.834e-07 3.168e-07 -6.416 -6.499 -0.083 27.55 - H2SiO4-2 9.717e-14 4.780e-14 -13.012 -13.321 -0.308 (0) - SiF6-2 5.485e-31 2.659e-31 -30.261 -30.575 -0.314 41.81 + H2SiO4-2 9.716e-14 4.780e-14 -13.013 -13.321 -0.308 (0) + SiF6-2 5.486e-31 2.660e-31 -30.261 -30.575 -0.314 41.81 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(283 K, 1 atm) - Amm(g) -8.13 -6.01 2.12 Amm + Amm(g) -8.15 -6.03 2.12 Amm Anhydrite -4.34 -8.47 -4.12 CaSO4 Aragonite 0.25 -8.01 -8.26 CaCO3 Arcanite -10.80 -12.90 -2.10 K2SO4 @@ -2783,7 +2783,7 @@ Initial solution 11. Elements Molality Moles Alkalinity 2.139e-02 2.139e-02 - Amm 9.176e-04 9.176e-04 + Amm 8.663e-04 8.663e-04 Ca 7.035e-03 7.035e-03 Cl 2.436e-02 2.436e-02 F 8.582e-06 8.582e-06 @@ -2802,18 +2802,18 @@ Initial solution 11. pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 11°C) = 3361 + Specific Conductance (µS/cm, 11°C) = 3359 Density (g/cm³) = 1.00231 Volume (L) = 1.00137 Viscosity (mPa s) = 1.30938 Activity of water = 0.998 - Ionic strength (mol/kgw) = 5.800e-02 + Ionic strength (mol/kgw) = 5.798e-02 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 2.600e-02 Total CO2 (mol/kg) = 2.600e-02 Temperature (°C) = 10.60 - Electrical balance (eq) = -2.061e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -2.13 + Electrical balance (eq) = -2.112e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -2.19 Iterations = 10 (115 overall) Total H = 1.110369e+02 Total O = 5.559296e+01 @@ -2832,179 +2832,179 @@ Initial solution 11. H+ 1.176e-07 1.000e-07 -6.930 -7.000 -0.070 0.00 OH- 3.847e-08 3.097e-08 -7.415 -7.509 -0.094 -4.73 H2O 5.551e+01 9.984e-01 1.744 -0.001 0.000 18.02 -Amm 9.176e-04 - AmmH+ 9.159e-04 7.270e-04 -3.038 -3.138 -0.100 17.34 - Amm 1.401e-06 1.420e-06 -5.854 -5.848 0.006 23.56 - AmmHSO4- 2.660e-07 2.192e-07 -6.575 -6.659 -0.084 -8.13 +Amm 8.663e-04 + AmmH+ 8.647e-04 6.864e-04 -3.063 -3.163 -0.100 17.34 + Amm 1.323e-06 1.341e-06 -5.878 -5.873 0.006 23.56 + AmmHSO4- 2.512e-07 2.070e-07 -6.600 -6.684 -0.084 -8.13 C(4) 2.600e-02 - HCO3- 2.043e-02 1.682e-02 -1.690 -1.774 -0.084 23.20 + HCO3- 2.043e-02 1.682e-02 -1.690 -1.774 -0.084 23.19 CO2 4.790e-03 4.833e-03 -2.320 -2.316 0.004 33.69 - MgHCO3+ 2.820e-04 2.286e-04 -3.550 -3.641 -0.091 5.06 - NaHCO3 1.977e-04 2.031e-04 -3.704 -3.692 0.012 31.85 + MgHCO3+ 2.821e-04 2.286e-04 -3.550 -3.641 -0.091 5.06 + NaHCO3 1.978e-04 2.031e-04 -3.704 -3.692 0.012 31.85 CaHCO3+ 1.268e-04 1.051e-04 -3.897 -3.978 -0.082 122.05 - FeHCO3+ 1.120e-04 9.147e-05 -3.951 -4.039 -0.088 (0) + FeHCO3+ 1.120e-04 9.148e-05 -3.951 -4.039 -0.088 (0) CaCO3 2.379e-05 2.411e-05 -4.624 -4.618 0.006 -14.65 CO3-2 1.209e-05 5.566e-06 -4.917 -5.254 -0.337 -5.34 - MnHCO3+ 1.042e-05 8.544e-06 -4.982 -5.068 -0.086 (0) - FeCO3 7.163e-06 7.259e-06 -5.145 -5.139 0.006 (0) - MgCO3 5.083e-06 5.151e-06 -5.294 -5.288 0.006 -17.07 - KHCO3 4.147e-06 4.152e-06 -5.382 -5.382 0.001 40.92 - MnCO3 2.486e-06 2.519e-06 -5.605 -5.599 0.006 (0) + MnHCO3+ 1.042e-05 8.545e-06 -4.982 -5.068 -0.086 (0) + FeCO3 7.164e-06 7.260e-06 -5.145 -5.139 0.006 (0) + MgCO3 5.084e-06 5.152e-06 -5.294 -5.288 0.006 -17.07 + KHCO3 4.147e-06 4.153e-06 -5.382 -5.382 0.001 40.92 + MnCO3 2.486e-06 2.520e-06 -5.604 -5.599 0.006 (0) (CO2)2 2.523e-07 2.557e-07 -6.598 -6.592 0.006 67.39 Ca 7.035e-03 - Ca+2 6.828e-03 3.156e-03 -2.166 -2.501 -0.335 -17.94 + Ca+2 6.828e-03 3.157e-03 -2.166 -2.501 -0.335 -17.94 CaHCO3+ 1.268e-04 1.051e-04 -3.897 -3.978 -0.082 122.05 - CaHPO4 3.557e-05 3.605e-05 -4.449 -4.443 0.006 (0) + CaHPO4 3.558e-05 3.605e-05 -4.449 -4.443 0.006 (0) CaCO3 2.379e-05 2.411e-05 -4.624 -4.618 0.006 -14.65 - CaSO4 1.688e-05 1.711e-05 -4.773 -4.767 0.006 6.82 - CaH2PO4+ 3.550e-06 2.924e-06 -5.450 -5.534 -0.084 (0) - CaPO4- 7.786e-07 6.412e-07 -6.109 -6.193 -0.084 (0) - CaOH+ 6.406e-09 5.230e-09 -8.193 -8.281 -0.088 (0) - CaHSO4+ 1.149e-11 9.384e-12 -10.940 -11.028 -0.088 (0) + CaSO4 1.689e-05 1.711e-05 -4.772 -4.767 0.006 6.82 + CaH2PO4+ 3.551e-06 2.925e-06 -5.450 -5.534 -0.084 (0) + CaPO4- 7.786e-07 6.413e-07 -6.109 -6.193 -0.084 (0) + CaOH+ 6.406e-09 5.231e-09 -8.193 -8.281 -0.088 (0) + CaHSO4+ 1.150e-11 9.387e-12 -10.939 -11.027 -0.088 (0) Cl 2.436e-02 Cl- 2.435e-02 1.969e-02 -1.613 -1.706 -0.092 17.59 FeCl+ 1.810e-06 1.478e-06 -5.742 -5.830 -0.088 (0) - MnCl+ 5.573e-07 4.570e-07 -6.254 -6.340 -0.086 -7.75 - MnCl2 3.875e-09 3.927e-09 -8.412 -8.406 0.006 108.07 - HCl 7.006e-10 7.416e-10 -9.155 -9.130 0.025 (0) - MnCl3- 2.597e-11 2.130e-11 -10.586 -10.672 -0.086 44.12 + MnCl+ 5.573e-07 4.571e-07 -6.254 -6.340 -0.086 -7.75 + MnCl2 3.876e-09 3.928e-09 -8.412 -8.406 0.006 108.07 + HCl 7.007e-10 7.416e-10 -9.154 -9.130 0.025 (0) + MnCl3- 2.597e-11 2.130e-11 -10.585 -10.672 -0.086 44.12 FeCl+2 1.844e-14 8.340e-15 -13.734 -14.079 -0.345 (0) FeCl2+ 1.445e-15 1.185e-15 -14.840 -14.926 -0.086 (0) - FeCl3 2.301e-18 2.332e-18 -17.638 -17.632 0.006 (0) + FeCl3 2.302e-18 2.333e-18 -17.638 -17.632 0.006 (0) F 8.582e-06 F- 8.017e-06 6.455e-06 -5.096 -5.190 -0.094 -1.48 - MgF+ 4.812e-07 3.923e-07 -6.318 -6.406 -0.089 -10.49 + MgF+ 4.812e-07 3.924e-07 -6.318 -6.406 -0.089 -10.49 NaF 7.809e-08 7.914e-08 -7.107 -7.102 0.006 6.59 - FeF+ 4.298e-09 3.510e-09 -8.367 -8.455 -0.088 (0) + FeF+ 4.299e-09 3.510e-09 -8.367 -8.455 -0.088 (0) HF 7.431e-10 7.531e-10 -9.129 -9.123 0.006 11.68 MnF+ 3.103e-10 2.545e-10 -9.508 -9.594 -0.086 (0) FeF+2 4.068e-13 1.840e-13 -12.391 -12.735 -0.345 (0) - FeF2+ 4.816e-14 3.949e-14 -13.317 -13.403 -0.086 (0) + FeF2+ 4.817e-14 3.950e-14 -13.317 -13.403 -0.086 (0) HF2- 1.989e-14 1.624e-14 -13.701 -13.789 -0.088 21.31 - FeF3 3.787e-16 3.838e-16 -15.422 -15.416 0.006 (0) + FeF3 3.788e-16 3.839e-16 -15.422 -15.416 0.006 (0) SiF6-2 5.324e-32 2.408e-32 -31.274 -31.618 -0.345 41.95 Fe(2) 2.441e-04 Fe+2 1.152e-04 5.437e-05 -3.938 -4.265 -0.326 -22.78 - FeHCO3+ 1.120e-04 9.147e-05 -3.951 -4.039 -0.088 (0) - FeCO3 7.163e-06 7.259e-06 -5.145 -5.139 0.006 (0) - FeHPO4 5.902e-06 5.981e-06 -5.229 -5.223 0.006 (0) + FeHCO3+ 1.120e-04 9.148e-05 -3.951 -4.039 -0.088 (0) + FeCO3 7.164e-06 7.260e-06 -5.145 -5.139 0.006 (0) + FeHPO4 5.903e-06 5.982e-06 -5.229 -5.223 0.006 (0) FeCl+ 1.810e-06 1.478e-06 -5.742 -5.830 -0.088 (0) FeH2PO4+ 1.603e-06 1.320e-06 -5.795 -5.879 -0.084 (0) - FeSO4 2.470e-07 2.503e-07 -6.607 -6.601 0.006 37.92 + FeSO4 2.471e-07 2.504e-07 -6.607 -6.601 0.006 37.92 FeOH+ 6.758e-08 5.542e-08 -7.170 -7.256 -0.086 (0) - FeF+ 4.298e-09 3.510e-09 -8.367 -8.455 -0.088 (0) + FeF+ 4.299e-09 3.510e-09 -8.367 -8.455 -0.088 (0) Fe(OH)2 1.246e-12 1.263e-12 -11.904 -11.899 0.006 (0) - FeHSO4+ 1.980e-13 1.616e-13 -12.703 -12.791 -0.088 (0) - Fe(OH)3- 4.925e-16 4.038e-16 -15.308 -15.394 -0.086 (0) + FeHSO4+ 1.980e-13 1.617e-13 -12.703 -12.791 -0.088 (0) + Fe(OH)3- 4.925e-16 4.039e-16 -15.308 -15.394 -0.086 (0) Fe(3) 2.094e-06 Fe(OH)2+ 1.355e-06 1.116e-06 -5.868 -5.952 -0.084 (0) - Fe(OH)3 7.327e-07 7.425e-07 -6.135 -6.129 0.006 (0) + Fe(OH)3 7.327e-07 7.426e-07 -6.135 -6.129 0.006 (0) Fe(OH)4- 4.469e-09 3.681e-09 -8.350 -8.434 -0.084 (0) - FeOH+2 1.326e-09 5.994e-10 -8.878 -9.222 -0.345 (0) + FeOH+2 1.325e-09 5.995e-10 -8.878 -9.222 -0.345 (0) FeH2PO4+2 6.421e-13 2.955e-13 -12.192 -12.529 -0.337 (0) FeF+2 4.068e-13 1.840e-13 -12.391 -12.735 -0.345 (0) FeHPO4+ 1.255e-13 1.029e-13 -12.901 -12.988 -0.086 (0) - Fe+3 9.727e-14 2.266e-14 -13.012 -13.645 -0.633 (0) - FeF2+ 4.816e-14 3.949e-14 -13.317 -13.403 -0.086 (0) + Fe+3 9.726e-14 2.266e-14 -13.012 -13.645 -0.633 (0) + FeF2+ 4.817e-14 3.950e-14 -13.317 -13.403 -0.086 (0) FeCl+2 1.844e-14 8.340e-15 -13.734 -14.079 -0.345 (0) - FeSO4+ 7.401e-15 6.070e-15 -14.131 -14.217 -0.086 (0) + FeSO4+ 7.403e-15 6.071e-15 -14.131 -14.217 -0.086 (0) FeCl2+ 1.445e-15 1.185e-15 -14.840 -14.926 -0.086 (0) - Fe2(OH)2+4 4.632e-16 1.807e-17 -15.334 -16.743 -1.409 (0) - FeF3 3.787e-16 3.838e-16 -15.422 -15.416 0.006 (0) - Fe(SO4)2- 5.234e-18 4.274e-18 -17.281 -17.369 -0.088 (0) - Fe3(OH)4+5 2.706e-18 1.703e-20 -17.568 -19.769 -2.201 (0) - FeCl3 2.301e-18 2.332e-18 -17.638 -17.632 0.006 (0) - FeHSO4+2 3.808e-21 1.692e-21 -20.419 -20.772 -0.352 (0) + Fe2(OH)2+4 4.630e-16 1.807e-17 -15.334 -16.743 -1.409 (0) + FeF3 3.788e-16 3.839e-16 -15.422 -15.416 0.006 (0) + Fe(SO4)2- 5.236e-18 4.276e-18 -17.281 -17.369 -0.088 (0) + Fe3(OH)4+5 2.705e-18 1.703e-20 -17.568 -19.769 -2.201 (0) + FeCl3 2.302e-18 2.333e-18 -17.638 -17.632 0.006 (0) + FeHSO4+2 3.808e-21 1.693e-21 -20.419 -20.771 -0.352 (0) H(0) 1.624e-25 H2 8.121e-26 8.231e-26 -25.090 -25.085 0.006 28.62 K 8.802e-04 K+ 8.756e-04 7.064e-04 -3.058 -3.151 -0.093 8.59 - KHCO3 4.147e-06 4.152e-06 -5.382 -5.382 0.001 40.92 + KHCO3 4.147e-06 4.153e-06 -5.382 -5.382 0.001 40.92 KSO4- 4.189e-07 3.539e-07 -6.378 -6.451 -0.073 12.54 KHPO4- 4.621e-08 3.806e-08 -7.335 -7.419 -0.084 39.57 Mg 2.864e-03 Mg+2 2.549e-03 1.210e-03 -2.594 -2.917 -0.324 -20.79 - MgHCO3+ 2.820e-04 2.286e-04 -3.550 -3.641 -0.091 5.06 - MgHPO4 1.844e-05 1.868e-05 -4.734 -4.729 0.006 (0) - MgSO4 7.253e-06 7.450e-06 -5.139 -5.128 0.012 -14.16 - MgCO3 5.083e-06 5.151e-06 -5.294 -5.288 0.006 -17.07 - MgH2PO4+ 1.733e-06 1.427e-06 -5.761 -5.845 -0.084 (0) - MgF+ 4.812e-07 3.923e-07 -6.318 -6.406 -0.089 -10.49 + MgHCO3+ 2.821e-04 2.286e-04 -3.550 -3.641 -0.091 5.06 + MgHPO4 1.844e-05 1.869e-05 -4.734 -4.728 0.006 (0) + MgSO4 7.256e-06 7.452e-06 -5.139 -5.128 0.012 -14.16 + MgCO3 5.084e-06 5.152e-06 -5.294 -5.288 0.006 -17.07 + MgH2PO4+ 1.733e-06 1.428e-06 -5.761 -5.845 -0.084 (0) + MgF+ 4.812e-07 3.924e-07 -6.318 -6.406 -0.089 -10.49 MgPO4- 4.026e-07 3.316e-07 -6.395 -6.479 -0.084 (0) MgOH+ 1.343e-08 1.119e-08 -7.872 -7.951 -0.079 (0) - Mg(SO4)2-2 2.252e-09 1.111e-09 -8.647 -8.954 -0.307 13.49 + Mg(SO4)2-2 2.253e-09 1.111e-09 -8.647 -8.954 -0.307 13.49 Mn(2) 2.557e-05 - Mn+2 1.208e-05 5.698e-06 -4.918 -5.244 -0.326 -19.06 - MnHCO3+ 1.042e-05 8.544e-06 -4.982 -5.068 -0.086 (0) - MnCO3 2.486e-06 2.519e-06 -5.605 -5.599 0.006 (0) - MnCl+ 5.573e-07 4.570e-07 -6.254 -6.340 -0.086 -7.75 - MnSO4 2.558e-08 2.592e-08 -7.592 -7.586 0.006 30.54 - MnCl2 3.875e-09 3.927e-09 -8.412 -8.406 0.006 108.07 + Mn+2 1.208e-05 5.699e-06 -4.918 -5.244 -0.326 -19.07 + MnHCO3+ 1.042e-05 8.545e-06 -4.982 -5.068 -0.086 (0) + MnCO3 2.486e-06 2.520e-06 -5.604 -5.599 0.006 (0) + MnCl+ 5.573e-07 4.571e-07 -6.254 -6.340 -0.086 -7.75 + MnSO4 2.559e-08 2.593e-08 -7.592 -7.586 0.006 30.54 + MnCl2 3.876e-09 3.928e-09 -8.412 -8.406 0.006 108.07 MnOH+ 5.195e-10 4.260e-10 -9.284 -9.371 -0.086 (0) MnF+ 3.103e-10 2.545e-10 -9.508 -9.594 -0.086 (0) - Mn(NO3)2 4.467e-11 4.527e-11 -10.350 -10.344 0.006 45.75 - MnCl3- 2.597e-11 2.130e-11 -10.586 -10.672 -0.086 44.12 + Mn(NO3)2 4.468e-11 4.528e-11 -10.350 -10.344 0.006 45.75 + MnCl3- 2.597e-11 2.130e-11 -10.585 -10.672 -0.086 44.12 Mn(OH)3- 1.096e-19 8.989e-20 -18.960 -19.046 -0.086 (0) -Mn(3) 8.294e-28 - Mn+3 8.294e-28 1.932e-28 -27.081 -27.714 -0.633 (0) +Mn(3) 8.293e-28 + Mn+3 8.293e-28 1.932e-28 -27.081 -27.714 -0.633 (0) N(3) 2.482e-03 NO2- 2.482e-03 1.985e-03 -2.605 -2.702 -0.097 24.12 N(5) 1.737e-03 NO3- 1.737e-03 1.389e-03 -2.760 -2.857 -0.097 27.93 - Mn(NO3)2 4.467e-11 4.527e-11 -10.350 -10.344 0.006 45.75 + Mn(NO3)2 4.468e-11 4.528e-11 -10.350 -10.344 0.006 45.75 Na 2.619e-02 - Na+ 2.598e-02 2.130e-02 -1.585 -1.672 -0.086 -2.12 - NaHCO3 1.977e-04 2.031e-04 -3.704 -3.692 0.012 31.85 - NaSO4- 1.235e-05 1.018e-05 -4.908 -4.992 -0.084 -11.02 + Na+ 2.598e-02 2.131e-02 -1.585 -1.672 -0.086 -2.12 + NaHCO3 1.978e-04 2.031e-04 -3.704 -3.692 0.012 31.85 + NaSO4- 1.235e-05 1.019e-05 -4.908 -4.992 -0.084 -11.02 NaHPO4- 1.394e-06 1.148e-06 -5.856 -5.940 -0.084 37.23 NaF 7.809e-08 7.914e-08 -7.107 -7.102 0.006 6.59 NaOH 6.511e-20 6.599e-20 -19.186 -19.181 0.006 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -47.101 -47.095 0.006 29.02 P 1.893e-04 - HPO4-2 6.111e-05 2.763e-05 -4.214 -4.559 -0.345 7.70 + HPO4-2 6.110e-05 2.763e-05 -4.214 -4.559 -0.345 7.70 H2PO4- 5.882e-05 4.845e-05 -4.230 -4.315 -0.084 33.73 - CaHPO4 3.557e-05 3.605e-05 -4.449 -4.443 0.006 (0) - MgHPO4 1.844e-05 1.868e-05 -4.734 -4.729 0.006 (0) - FeHPO4 5.902e-06 5.981e-06 -5.229 -5.223 0.006 (0) - CaH2PO4+ 3.550e-06 2.924e-06 -5.450 -5.534 -0.084 (0) - MgH2PO4+ 1.733e-06 1.427e-06 -5.761 -5.845 -0.084 (0) + CaHPO4 3.558e-05 3.605e-05 -4.449 -4.443 0.006 (0) + MgHPO4 1.844e-05 1.869e-05 -4.734 -4.728 0.006 (0) + FeHPO4 5.903e-06 5.982e-06 -5.229 -5.223 0.006 (0) + CaH2PO4+ 3.551e-06 2.925e-06 -5.450 -5.534 -0.084 (0) + MgH2PO4+ 1.733e-06 1.428e-06 -5.761 -5.845 -0.084 (0) FeH2PO4+ 1.603e-06 1.320e-06 -5.795 -5.879 -0.084 (0) NaHPO4- 1.394e-06 1.148e-06 -5.856 -5.940 -0.084 37.23 - CaPO4- 7.786e-07 6.412e-07 -6.109 -6.193 -0.084 (0) + CaPO4- 7.786e-07 6.413e-07 -6.109 -6.193 -0.084 (0) MgPO4- 4.026e-07 3.316e-07 -6.395 -6.479 -0.084 (0) KHPO4- 4.621e-08 3.806e-08 -7.335 -7.419 -0.084 39.57 - PO4-3 6.109e-10 9.207e-11 -9.214 -10.036 -0.822 -20.60 + PO4-3 6.107e-10 9.208e-11 -9.214 -10.036 -0.822 -20.60 H3PO4 5.877e-10 5.956e-10 -9.231 -9.225 0.006 46.43 FeH2PO4+2 6.421e-13 2.955e-13 -12.192 -12.529 -0.337 (0) FeHPO4+ 1.255e-13 1.029e-13 -12.901 -12.988 -0.086 (0) S(6) 1.134e-04 - SO4-2 7.591e-05 3.414e-05 -4.120 -4.467 -0.347 19.57 - CaSO4 1.688e-05 1.711e-05 -4.773 -4.767 0.006 6.82 - NaSO4- 1.235e-05 1.018e-05 -4.908 -4.992 -0.084 -11.02 - MgSO4 7.253e-06 7.450e-06 -5.139 -5.128 0.012 -14.16 + SO4-2 7.591e-05 3.415e-05 -4.120 -4.467 -0.347 19.57 + CaSO4 1.689e-05 1.711e-05 -4.772 -4.767 0.006 6.82 + NaSO4- 1.235e-05 1.019e-05 -4.908 -4.992 -0.084 -11.02 + MgSO4 7.256e-06 7.452e-06 -5.139 -5.128 0.012 -14.16 KSO4- 4.189e-07 3.539e-07 -6.378 -6.451 -0.073 12.54 - AmmHSO4- 2.660e-07 2.192e-07 -6.575 -6.659 -0.084 -8.13 - FeSO4 2.470e-07 2.503e-07 -6.607 -6.601 0.006 37.92 - MnSO4 2.558e-08 2.592e-08 -7.592 -7.586 0.006 30.54 - Mg(SO4)2-2 2.252e-09 1.111e-09 -8.647 -8.954 -0.307 13.49 + AmmHSO4- 2.512e-07 2.070e-07 -6.600 -6.684 -0.084 -8.13 + FeSO4 2.471e-07 2.504e-07 -6.607 -6.601 0.006 37.92 + MnSO4 2.559e-08 2.593e-08 -7.592 -7.586 0.006 30.54 + Mg(SO4)2-2 2.253e-09 1.111e-09 -8.647 -8.954 -0.307 13.49 HSO4- 3.029e-10 2.473e-10 -9.519 -9.607 -0.088 39.14 - CaHSO4+ 1.149e-11 9.384e-12 -10.940 -11.028 -0.088 (0) - FeHSO4+ 1.980e-13 1.616e-13 -12.703 -12.791 -0.088 (0) - FeSO4+ 7.401e-15 6.070e-15 -14.131 -14.217 -0.086 (0) - Fe(SO4)2- 5.234e-18 4.274e-18 -17.281 -17.369 -0.088 (0) - FeHSO4+2 3.808e-21 1.692e-21 -20.419 -20.772 -0.352 (0) + CaHSO4+ 1.150e-11 9.387e-12 -10.939 -11.027 -0.088 (0) + FeHSO4+ 1.980e-13 1.617e-13 -12.703 -12.791 -0.088 (0) + FeSO4+ 7.403e-15 6.071e-15 -14.131 -14.217 -0.086 (0) + Fe(SO4)2- 5.236e-18 4.276e-18 -17.281 -17.369 -0.088 (0) + FeHSO4+2 3.808e-21 1.693e-21 -20.419 -20.771 -0.352 (0) Si 5.361e-04 H4SiO4 5.355e-04 5.427e-04 -3.271 -3.265 0.006 53.59 H3SiO4- 5.689e-07 4.610e-07 -6.245 -6.336 -0.091 27.59 - H2SiO4-2 2.452e-13 1.128e-13 -12.610 -12.948 -0.337 (0) + H2SiO4-2 2.452e-13 1.128e-13 -12.611 -12.948 -0.337 (0) SiF6-2 5.324e-32 2.408e-32 -31.274 -31.618 -0.345 41.95 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(283 K, 1 atm) - Amm(g) -7.96 -5.85 2.11 Amm + Amm(g) -7.99 -5.87 2.11 Amm Anhydrite -2.84 -6.97 -4.13 CaSO4 Aragonite 0.50 -7.76 -8.26 CaCO3 Arcanite -8.67 -10.77 -2.10 K2SO4 @@ -3058,7 +3058,7 @@ Initial solution 12. Elements Molality Moles Alkalinity 2.153e-02 2.153e-02 - Amm 2.625e-03 2.625e-03 + Amm 2.478e-03 2.478e-03 Ca 3.375e-03 3.375e-03 Cl 2.201e-03 2.201e-03 F 1.373e-05 1.373e-05 @@ -3077,20 +3077,20 @@ Initial solution 12. pH = 7.100 pe = 4.000 - Specific Conductance (µS/cm, 10°C) = 1438 + Specific Conductance (µS/cm, 10°C) = 1432 Density (g/cm³) = 1.00120 Volume (L) = 1.00092 - Viscosity (mPa s) = 1.32446 + Viscosity (mPa s) = 1.32447 Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.917e-02 + Ionic strength (mol/kgw) = 2.910e-02 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 2.561e-02 Total CO2 (mol/kg) = 2.561e-02 Temperature (°C) = 9.90 - Electrical balance (eq) = -2.574e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -5.62 + Electrical balance (eq) = -2.721e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -5.96 Iterations = 9 (124 overall) - Total H = 1.110384e+02 + Total H = 1.110382e+02 Total O = 5.558355e+01 ---------------------------------Redox couples--------------------------------- @@ -3104,182 +3104,182 @@ Initial solution 12. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 9.050e-08 7.943e-08 -7.043 -7.100 -0.057 0.00 - OH- 4.321e-08 3.668e-08 -7.364 -7.436 -0.071 -4.88 + H+ 9.049e-08 7.943e-08 -7.043 -7.100 -0.057 0.00 + OH- 4.320e-08 3.668e-08 -7.365 -7.436 -0.071 -4.88 H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Amm 2.625e-03 - AmmH+ 2.613e-03 2.201e-03 -2.583 -2.657 -0.075 17.20 - AmmHSO4- 5.996e-06 5.167e-06 -5.222 -5.287 -0.065 -12.32 - Amm 5.088e-06 5.122e-06 -5.293 -5.291 0.003 23.50 +Amm 2.478e-03 + AmmH+ 2.467e-03 2.078e-03 -2.608 -2.682 -0.075 17.20 + AmmHSO4- 5.666e-06 4.883e-06 -5.247 -5.311 -0.065 -12.34 + Amm 4.805e-06 4.837e-06 -5.318 -5.315 0.003 23.50 C(4) 2.561e-02 HCO3- 2.090e-02 1.798e-02 -1.680 -1.745 -0.065 22.99 - CO2 4.145e-03 4.163e-03 -2.382 -2.381 0.002 33.66 - MgHCO3+ 3.265e-04 2.782e-04 -3.486 -3.556 -0.070 4.99 - CaHCO3+ 7.010e-05 6.053e-05 -4.154 -4.218 -0.064 121.97 - NaHCO3 5.227e-05 5.297e-05 -4.282 -4.276 0.006 31.86 - FeHCO3+ 4.409e-05 3.768e-05 -4.356 -4.424 -0.068 (0) - MnHCO3+ 1.993e-05 1.710e-05 -4.700 -4.767 -0.066 (0) - CaCO3 1.752e-05 1.764e-05 -4.757 -4.754 0.003 -14.66 - CO3-2 1.340e-05 7.339e-06 -4.873 -5.134 -0.261 -5.77 - MgCO3 7.609e-06 7.660e-06 -5.119 -5.116 0.003 -17.07 - MnCO3 6.180e-06 6.221e-06 -5.209 -5.206 0.003 (0) - KHCO3 4.481e-06 4.484e-06 -5.349 -5.348 0.000 40.92 - FeCO3 3.665e-06 3.690e-06 -5.436 -5.433 0.003 (0) - (CO2)2 1.834e-07 1.846e-07 -6.737 -6.734 0.003 67.31 + CO2 4.145e-03 4.164e-03 -2.382 -2.381 0.002 33.66 + MgHCO3+ 3.267e-04 2.784e-04 -3.486 -3.555 -0.069 4.99 + CaHCO3+ 7.014e-05 6.057e-05 -4.154 -4.218 -0.064 121.97 + NaHCO3 5.228e-05 5.299e-05 -4.282 -4.276 0.006 31.86 + FeHCO3+ 4.410e-05 3.770e-05 -4.356 -4.424 -0.068 (0) + MnHCO3+ 1.993e-05 1.711e-05 -4.700 -4.767 -0.066 (0) + CaCO3 1.753e-05 1.765e-05 -4.756 -4.753 0.003 -14.66 + CO3-2 1.339e-05 7.340e-06 -4.873 -5.134 -0.261 -5.77 + MgCO3 7.614e-06 7.665e-06 -5.118 -5.115 0.003 -17.07 + MnCO3 6.182e-06 6.223e-06 -5.209 -5.206 0.003 (0) + KHCO3 4.482e-06 4.485e-06 -5.348 -5.348 0.000 40.92 + FeCO3 3.666e-06 3.691e-06 -5.436 -5.433 0.003 (0) + (CO2)2 1.834e-07 1.847e-07 -6.736 -6.734 0.003 67.31 Ca 3.375e-03 - Ca+2 3.211e-03 1.760e-03 -2.493 -2.755 -0.261 -18.10 - CaSO4 7.472e-05 7.523e-05 -4.127 -4.124 0.003 6.78 - CaHCO3+ 7.010e-05 6.053e-05 -4.154 -4.218 -0.064 121.97 - CaCO3 1.752e-05 1.764e-05 -4.757 -4.754 0.003 -14.66 - CaHPO4 1.668e-06 1.679e-06 -5.778 -5.775 0.003 (0) - CaH2PO4+ 1.263e-07 1.086e-07 -6.899 -6.964 -0.065 (0) - CaPO4- 4.308e-08 3.706e-08 -7.366 -7.431 -0.065 (0) - CaOH+ 4.299e-09 3.673e-09 -8.367 -8.435 -0.068 (0) - CaHSO4+ 3.807e-11 3.253e-11 -10.419 -10.488 -0.068 (0) + Ca+2 3.210e-03 1.760e-03 -2.493 -2.754 -0.261 -18.10 + CaSO4 7.483e-05 7.533e-05 -4.126 -4.123 0.003 6.78 + CaHCO3+ 7.014e-05 6.057e-05 -4.154 -4.218 -0.064 121.97 + CaCO3 1.753e-05 1.765e-05 -4.756 -4.753 0.003 -14.66 + CaHPO4 1.669e-06 1.680e-06 -5.778 -5.775 0.003 (0) + CaH2PO4+ 1.263e-07 1.087e-07 -6.899 -6.964 -0.065 (0) + CaPO4- 4.310e-08 3.708e-08 -7.366 -7.431 -0.065 (0) + CaOH+ 4.300e-09 3.675e-09 -8.367 -8.435 -0.068 (0) + CaHSO4+ 3.812e-11 3.258e-11 -10.419 -10.487 -0.068 (0) Cl 2.201e-03 Cl- 2.201e-03 1.872e-03 -2.657 -2.728 -0.070 17.48 - MnCl+ 9.485e-08 8.138e-08 -7.023 -7.089 -0.066 -8.09 - FeCl+ 6.337e-08 5.416e-08 -7.198 -7.266 -0.068 (0) - MnCl2 6.606e-11 6.650e-11 -10.180 -10.177 0.003 109.45 - HCl 5.467e-11 5.626e-11 -10.262 -10.250 0.012 (0) - MnCl3- 3.996e-14 3.429e-14 -13.398 -13.465 -0.066 44.03 - FeCl+2 5.274e-16 2.859e-16 -15.278 -15.544 -0.266 (0) - FeCl2+ 4.612e-18 3.958e-18 -17.336 -17.403 -0.066 (0) - FeCl3 7.359e-22 7.409e-22 -21.133 -21.130 0.003 (0) + MnCl+ 9.487e-08 8.141e-08 -7.023 -7.089 -0.066 -8.09 + FeCl+ 6.339e-08 5.418e-08 -7.198 -7.266 -0.068 (0) + MnCl2 6.609e-11 6.654e-11 -10.180 -10.177 0.003 109.45 + HCl 5.469e-11 5.627e-11 -10.262 -10.250 0.012 (0) + MnCl3- 3.998e-14 3.431e-14 -13.398 -13.465 -0.066 44.03 + FeCl+2 5.273e-16 2.860e-16 -15.278 -15.544 -0.266 (0) + FeCl2+ 4.614e-18 3.960e-18 -17.336 -17.402 -0.066 (0) + FeCl3 7.365e-22 7.414e-22 -21.133 -21.130 0.003 (0) F 1.373e-05 - F- 1.282e-05 1.088e-05 -4.892 -4.963 -0.071 -1.57 - MgF+ 8.696e-07 7.436e-07 -6.061 -6.129 -0.068 -10.53 - NaF 3.307e-08 3.329e-08 -7.481 -7.478 0.003 6.54 - FeF+ 2.669e-09 2.281e-09 -8.574 -8.642 -0.068 (0) - HF 9.902e-10 9.969e-10 -9.004 -9.001 0.003 11.63 - MnF+ 9.366e-10 8.036e-10 -9.028 -9.095 -0.066 (0) - FeF+2 2.090e-13 1.133e-13 -12.680 -12.946 -0.266 (0) - FeF2+ 4.734e-14 4.062e-14 -13.325 -13.391 -0.066 (0) - HF2- 4.207e-14 3.595e-14 -13.376 -13.444 -0.068 21.19 - FeF3 6.594e-16 6.639e-16 -15.181 -15.178 0.003 (0) - SiF6-2 3.797e-31 2.058e-31 -30.421 -30.687 -0.266 41.62 + F- 1.282e-05 1.089e-05 -4.892 -4.963 -0.071 -1.57 + MgF+ 8.700e-07 7.440e-07 -6.060 -6.128 -0.068 -10.53 + NaF 3.308e-08 3.330e-08 -7.480 -7.478 0.003 6.54 + FeF+ 2.670e-09 2.282e-09 -8.573 -8.642 -0.068 (0) + HF 9.904e-10 9.970e-10 -9.004 -9.001 0.003 11.63 + MnF+ 9.367e-10 8.039e-10 -9.028 -9.095 -0.066 (0) + FeF+2 2.089e-13 1.133e-13 -12.680 -12.946 -0.266 (0) + FeF2+ 4.736e-14 4.064e-14 -13.325 -13.391 -0.066 (0) + HF2- 4.207e-14 3.596e-14 -13.376 -13.444 -0.068 21.19 + FeF3 6.599e-16 6.643e-16 -15.181 -15.178 0.003 (0) + SiF6-2 3.798e-31 2.060e-31 -30.420 -30.686 -0.266 41.62 Fe(2) 8.653e-05 - FeHCO3+ 4.409e-05 3.768e-05 -4.356 -4.424 -0.068 (0) - Fe+2 3.769e-05 2.096e-05 -4.424 -4.679 -0.255 -22.99 - FeCO3 3.665e-06 3.690e-06 -5.436 -5.433 0.003 (0) - FeSO4 7.497e-07 7.548e-07 -6.125 -6.122 0.003 39.09 + FeHCO3+ 4.410e-05 3.770e-05 -4.356 -4.424 -0.068 (0) + Fe+2 3.768e-05 2.096e-05 -4.424 -4.679 -0.255 -22.99 + FeCO3 3.666e-06 3.691e-06 -5.436 -5.433 0.003 (0) + FeSO4 7.506e-07 7.556e-07 -6.125 -6.122 0.003 39.09 FeHPO4 1.942e-07 1.955e-07 -6.712 -6.709 0.003 (0) - FeCl+ 6.337e-08 5.416e-08 -7.198 -7.266 -0.068 (0) - FeH2PO4+ 4.001e-08 3.442e-08 -7.398 -7.463 -0.065 (0) - FeOH+ 2.960e-08 2.540e-08 -7.529 -7.595 -0.066 (0) - FeF+ 2.669e-09 2.281e-09 -8.574 -8.642 -0.068 (0) - Fe(OH)2 6.773e-13 6.819e-13 -12.169 -12.166 0.003 (0) - FeHSO4+ 4.534e-13 3.875e-13 -12.343 -12.412 -0.068 (0) - Fe(OH)3- 3.177e-16 2.726e-16 -15.498 -15.564 -0.066 (0) + FeCl+ 6.339e-08 5.418e-08 -7.198 -7.266 -0.068 (0) + FeH2PO4+ 4.002e-08 3.443e-08 -7.398 -7.463 -0.065 (0) + FeOH+ 2.961e-08 2.541e-08 -7.529 -7.595 -0.066 (0) + FeF+ 2.670e-09 2.282e-09 -8.573 -8.642 -0.068 (0) + Fe(OH)2 6.775e-13 6.820e-13 -12.169 -12.166 0.003 (0) + FeHSO4+ 4.539e-13 3.879e-13 -12.343 -12.411 -0.068 (0) + Fe(OH)3- 3.177e-16 2.727e-16 -15.498 -15.564 -0.066 (0) Fe(3) 1.199e-06 - Fe(OH)2+ 7.061e-07 6.075e-07 -6.151 -6.216 -0.065 (0) - Fe(OH)3 4.888e-07 4.921e-07 -6.311 -6.308 0.003 (0) - Fe(OH)4- 3.463e-09 2.979e-09 -8.461 -8.526 -0.065 (0) - FeOH+2 4.918e-10 2.666e-10 -9.308 -9.574 -0.266 (0) - FeF+2 2.090e-13 1.133e-13 -12.680 -12.946 -0.266 (0) - FeF2+ 4.734e-14 4.062e-14 -13.325 -13.391 -0.066 (0) - Fe+3 2.707e-14 8.372e-15 -13.568 -14.077 -0.510 (0) - FeSO4+ 2.038e-14 1.749e-14 -13.691 -13.757 -0.066 (0) - FeH2PO4+2 1.348e-14 7.384e-15 -13.870 -14.132 -0.261 (0) - FeHPO4+ 3.663e-15 3.143e-15 -14.436 -14.503 -0.066 (0) - FeF3 6.594e-16 6.639e-16 -15.181 -15.178 0.003 (0) - FeCl+2 5.274e-16 2.859e-16 -15.278 -15.544 -0.266 (0) - Fe(SO4)2- 1.140e-16 9.740e-17 -15.943 -16.011 -0.068 (0) - Fe2(OH)2+4 4.563e-17 3.691e-18 -16.341 -17.433 -1.092 (0) - FeCl2+ 4.612e-18 3.958e-18 -17.336 -17.403 -0.066 (0) - Fe3(OH)4+5 1.034e-19 2.032e-21 -18.985 -20.692 -1.707 (0) - FeHSO4+2 7.291e-21 3.888e-21 -20.137 -20.410 -0.273 (0) - FeCl3 7.359e-22 7.409e-22 -21.133 -21.130 0.003 (0) + Fe(OH)2+ 7.062e-07 6.076e-07 -6.151 -6.216 -0.065 (0) + Fe(OH)3 4.890e-07 4.923e-07 -6.311 -6.308 0.003 (0) + Fe(OH)4- 3.464e-09 2.980e-09 -8.460 -8.526 -0.065 (0) + FeOH+2 4.917e-10 2.666e-10 -9.308 -9.574 -0.266 (0) + FeF+2 2.089e-13 1.133e-13 -12.680 -12.946 -0.266 (0) + FeF2+ 4.736e-14 4.064e-14 -13.325 -13.391 -0.066 (0) + Fe+3 2.705e-14 8.374e-15 -13.568 -14.077 -0.509 (0) + FeSO4+ 2.040e-14 1.751e-14 -13.690 -13.757 -0.066 (0) + FeH2PO4+2 1.348e-14 7.386e-15 -13.870 -14.132 -0.261 (0) + FeHPO4+ 3.664e-15 3.144e-15 -14.436 -14.503 -0.066 (0) + FeF3 6.599e-16 6.643e-16 -15.181 -15.178 0.003 (0) + FeCl+2 5.273e-16 2.860e-16 -15.278 -15.544 -0.266 (0) + Fe(SO4)2- 1.142e-16 9.758e-17 -15.942 -16.011 -0.068 (0) + Fe2(OH)2+4 4.554e-17 3.692e-18 -16.342 -17.433 -1.091 (0) + FeCl2+ 4.614e-18 3.960e-18 -17.336 -17.402 -0.066 (0) + Fe3(OH)4+5 1.031e-19 2.034e-21 -18.987 -20.692 -1.705 (0) + FeHSO4+2 7.294e-21 3.892e-21 -20.137 -20.410 -0.273 (0) + FeCl3 7.365e-22 7.414e-22 -21.133 -21.130 0.003 (0) H(0) 1.040e-25 H2 5.198e-26 5.233e-26 -25.284 -25.281 0.003 28.63 K 8.584e-04 - K+ 8.506e-04 7.228e-04 -3.070 -3.141 -0.071 8.50 - KHCO3 4.481e-06 4.484e-06 -5.349 -5.348 0.000 40.92 - KSO4- 3.295e-06 2.871e-06 -5.482 -5.542 -0.060 12.42 - KHPO4- 3.838e-09 3.302e-09 -8.416 -8.481 -0.065 39.56 + K+ 8.506e-04 7.229e-04 -3.070 -3.141 -0.071 8.49 + KHCO3 4.482e-06 4.485e-06 -5.348 -5.348 0.000 40.92 + KSO4- 3.298e-06 2.874e-06 -5.482 -5.542 -0.060 12.42 + KHPO4- 3.839e-09 3.303e-09 -8.416 -8.481 -0.065 39.56 Mg 2.881e-03 - Mg+2 2.478e-03 1.379e-03 -2.606 -2.860 -0.254 -20.89 - MgHCO3+ 3.265e-04 2.782e-04 -3.486 -3.556 -0.070 4.99 - MgSO4 6.527e-05 6.616e-05 -4.185 -4.179 0.006 -14.55 - MgCO3 7.609e-06 7.660e-06 -5.119 -5.116 0.003 -17.07 - MgHPO4 1.768e-06 1.780e-06 -5.753 -5.750 0.003 (0) - MgF+ 8.696e-07 7.436e-07 -6.061 -6.129 -0.068 -10.53 - Mg(SO4)2-2 1.391e-07 7.941e-08 -6.857 -7.100 -0.243 9.44 - MgH2PO4+ 1.260e-07 1.084e-07 -6.899 -6.965 -0.065 (0) - MgPO4- 4.555e-08 3.919e-08 -7.341 -7.407 -0.065 (0) - MgOH+ 1.730e-08 1.498e-08 -7.762 -7.824 -0.062 (0) + Mg+2 2.478e-03 1.380e-03 -2.606 -2.860 -0.254 -20.89 + MgHCO3+ 3.267e-04 2.784e-04 -3.486 -3.555 -0.069 4.99 + MgSO4 6.536e-05 6.624e-05 -4.185 -4.179 0.006 -14.55 + MgCO3 7.614e-06 7.665e-06 -5.118 -5.115 0.003 -17.07 + MgHPO4 1.769e-06 1.781e-06 -5.752 -5.749 0.003 (0) + MgF+ 8.700e-07 7.440e-07 -6.060 -6.128 -0.068 -10.53 + Mg(SO4)2-2 1.393e-07 7.958e-08 -6.856 -7.099 -0.243 9.43 + MgH2PO4+ 1.261e-07 1.085e-07 -6.899 -6.965 -0.065 (0) + MgPO4- 4.557e-08 3.921e-08 -7.341 -7.407 -0.065 (0) + MgOH+ 1.730e-08 1.499e-08 -7.762 -7.824 -0.062 (0) Mn(2) 4.578e-05 - MnHCO3+ 1.993e-05 1.710e-05 -4.700 -4.767 -0.066 (0) + MnHCO3+ 1.993e-05 1.711e-05 -4.700 -4.767 -0.066 (0) Mn+2 1.919e-05 1.067e-05 -4.717 -4.972 -0.255 -19.62 - MnCO3 6.180e-06 6.221e-06 -5.209 -5.206 0.003 (0) - MnSO4 3.770e-07 3.795e-07 -6.424 -6.421 0.003 31.04 - MnCl+ 9.485e-08 8.138e-08 -7.023 -7.089 -0.066 -8.09 - MnOH+ 1.100e-09 9.437e-10 -8.959 -9.025 -0.066 (0) - MnF+ 9.366e-10 8.036e-10 -9.028 -9.095 -0.066 (0) - MnCl2 6.606e-11 6.650e-11 -10.180 -10.177 0.003 109.45 - MnCl3- 3.996e-14 3.429e-14 -13.398 -13.465 -0.066 44.03 - Mn(NO3)2 1.009e-16 1.016e-16 -15.996 -15.993 0.003 46.04 - Mn(OH)3- 3.924e-19 3.367e-19 -18.406 -18.473 -0.066 (0) -Mn(3) 1.045e-27 - Mn+3 1.045e-27 3.231e-28 -26.981 -27.491 -0.510 (0) + MnCO3 6.182e-06 6.223e-06 -5.209 -5.206 0.003 (0) + MnSO4 3.774e-07 3.799e-07 -6.423 -6.420 0.003 31.04 + MnCl+ 9.487e-08 8.141e-08 -7.023 -7.089 -0.066 -8.09 + MnOH+ 1.100e-09 9.439e-10 -8.959 -9.025 -0.066 (0) + MnF+ 9.367e-10 8.039e-10 -9.028 -9.095 -0.066 (0) + MnCl2 6.609e-11 6.654e-11 -10.180 -10.177 0.003 109.45 + MnCl3- 3.998e-14 3.431e-14 -13.398 -13.465 -0.066 44.03 + Mn(NO3)2 1.010e-16 1.017e-16 -15.996 -15.993 0.003 46.04 + Mn(OH)3- 3.924e-19 3.368e-19 -18.406 -18.473 -0.066 (0) +Mn(3) 1.044e-27 + Mn+3 1.044e-27 3.232e-28 -26.981 -27.491 -0.509 (0) N(3) 2.450e-06 NO2- 2.450e-06 2.072e-06 -5.611 -5.684 -0.073 23.99 N(5) 1.797e-06 - NO3- 1.797e-06 1.519e-06 -5.746 -5.818 -0.073 27.76 - Mn(NO3)2 1.009e-16 1.016e-16 -15.996 -15.993 0.003 46.04 + NO3- 1.797e-06 1.520e-06 -5.746 -5.818 -0.073 27.76 + Mn(NO3)2 1.010e-16 1.017e-16 -15.996 -15.993 0.003 46.04 Na 6.276e-03 - Na+ 6.200e-03 5.315e-03 -2.208 -2.274 -0.067 -2.28 - NaHCO3 5.227e-05 5.297e-05 -4.282 -4.276 0.006 31.86 - NaSO4- 2.320e-05 1.997e-05 -4.635 -4.700 -0.065 -14.47 - NaF 3.307e-08 3.329e-08 -7.481 -7.478 0.003 6.54 - NaHPO4- 2.822e-08 2.428e-08 -7.549 -7.615 -0.065 35.57 - NaOH 1.936e-20 1.949e-20 -19.713 -19.710 0.003 (0) + Na+ 6.200e-03 5.316e-03 -2.208 -2.274 -0.067 -2.28 + NaHCO3 5.228e-05 5.299e-05 -4.282 -4.276 0.006 31.86 + NaSO4- 2.322e-05 1.999e-05 -4.634 -4.699 -0.065 -14.48 + NaF 3.308e-08 3.330e-08 -7.480 -7.478 0.003 6.54 + NaHPO4- 2.823e-08 2.429e-08 -7.549 -7.615 -0.065 35.56 + NaOH 1.937e-20 1.950e-20 -19.713 -19.710 0.003 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -46.954 -46.951 0.003 28.94 P 1.217e-05 - HPO4-2 4.323e-06 2.343e-06 -5.364 -5.630 -0.266 7.47 - H2PO4- 3.809e-06 3.277e-06 -5.419 -5.485 -0.065 33.66 - MgHPO4 1.768e-06 1.780e-06 -5.753 -5.750 0.003 (0) - CaHPO4 1.668e-06 1.679e-06 -5.778 -5.775 0.003 (0) + HPO4-2 4.320e-06 2.343e-06 -5.364 -5.630 -0.266 7.46 + H2PO4- 3.809e-06 3.277e-06 -5.419 -5.484 -0.065 33.66 + MgHPO4 1.769e-06 1.781e-06 -5.752 -5.749 0.003 (0) + CaHPO4 1.669e-06 1.680e-06 -5.778 -5.775 0.003 (0) FeHPO4 1.942e-07 1.955e-07 -6.712 -6.709 0.003 (0) - CaH2PO4+ 1.263e-07 1.086e-07 -6.899 -6.964 -0.065 (0) - MgH2PO4+ 1.260e-07 1.084e-07 -6.899 -6.965 -0.065 (0) - MgPO4- 4.555e-08 3.919e-08 -7.341 -7.407 -0.065 (0) - CaPO4- 4.308e-08 3.706e-08 -7.366 -7.431 -0.065 (0) - FeH2PO4+ 4.001e-08 3.442e-08 -7.398 -7.463 -0.065 (0) - NaHPO4- 2.822e-08 2.428e-08 -7.549 -7.615 -0.065 35.57 - KHPO4- 3.838e-09 3.302e-09 -8.416 -8.481 -0.065 39.56 - PO4-3 4.088e-11 9.677e-12 -10.389 -11.014 -0.626 -21.05 - H3PO4 3.149e-11 3.170e-11 -10.502 -10.499 0.003 46.37 - FeH2PO4+2 1.348e-14 7.384e-15 -13.870 -14.132 -0.261 (0) - FeHPO4+ 3.663e-15 3.143e-15 -14.436 -14.503 -0.066 (0) + CaH2PO4+ 1.263e-07 1.087e-07 -6.899 -6.964 -0.065 (0) + MgH2PO4+ 1.261e-07 1.085e-07 -6.899 -6.965 -0.065 (0) + MgPO4- 4.557e-08 3.921e-08 -7.341 -7.407 -0.065 (0) + CaPO4- 4.310e-08 3.708e-08 -7.366 -7.431 -0.065 (0) + FeH2PO4+ 4.002e-08 3.443e-08 -7.398 -7.463 -0.065 (0) + NaHPO4- 2.823e-08 2.429e-08 -7.549 -7.615 -0.065 35.56 + KHPO4- 3.839e-09 3.303e-09 -8.416 -8.481 -0.065 39.56 + PO4-3 4.082e-11 9.678e-12 -10.389 -11.014 -0.625 -21.06 + H3PO4 3.150e-11 3.171e-11 -10.502 -10.499 0.003 46.37 + FeH2PO4+2 1.348e-14 7.386e-15 -13.870 -14.132 -0.261 (0) + FeHPO4+ 3.664e-15 3.144e-15 -14.436 -14.503 -0.066 (0) S(6) 6.750e-04 - SO4-2 5.011e-04 2.709e-04 -3.300 -3.567 -0.267 17.29 - CaSO4 7.472e-05 7.523e-05 -4.127 -4.124 0.003 6.78 - MgSO4 6.527e-05 6.616e-05 -4.185 -4.179 0.006 -14.55 - NaSO4- 2.320e-05 1.997e-05 -4.635 -4.700 -0.065 -14.47 - AmmHSO4- 5.996e-06 5.167e-06 -5.222 -5.287 -0.065 -12.32 - KSO4- 3.295e-06 2.871e-06 -5.482 -5.542 -0.060 12.42 - FeSO4 7.497e-07 7.548e-07 -6.125 -6.122 0.003 39.09 - MnSO4 3.770e-07 3.795e-07 -6.424 -6.421 0.003 31.04 - Mg(SO4)2-2 1.391e-07 7.941e-08 -6.857 -7.100 -0.243 9.44 - HSO4- 1.800e-09 1.538e-09 -8.745 -8.813 -0.068 38.99 - CaHSO4+ 3.807e-11 3.253e-11 -10.419 -10.488 -0.068 (0) - FeHSO4+ 4.534e-13 3.875e-13 -12.343 -12.412 -0.068 (0) - FeSO4+ 2.038e-14 1.749e-14 -13.691 -13.757 -0.066 (0) - Fe(SO4)2- 1.140e-16 9.740e-17 -15.943 -16.011 -0.068 (0) - FeHSO4+2 7.291e-21 3.888e-21 -20.137 -20.410 -0.273 (0) + SO4-2 5.013e-04 2.711e-04 -3.300 -3.567 -0.267 17.28 + CaSO4 7.483e-05 7.533e-05 -4.126 -4.123 0.003 6.78 + MgSO4 6.536e-05 6.624e-05 -4.185 -4.179 0.006 -14.55 + NaSO4- 2.322e-05 1.999e-05 -4.634 -4.699 -0.065 -14.48 + AmmHSO4- 5.666e-06 4.883e-06 -5.247 -5.311 -0.065 -12.34 + KSO4- 3.298e-06 2.874e-06 -5.482 -5.542 -0.060 12.42 + FeSO4 7.506e-07 7.556e-07 -6.125 -6.122 0.003 39.09 + MnSO4 3.774e-07 3.799e-07 -6.423 -6.420 0.003 31.04 + Mg(SO4)2-2 1.393e-07 7.958e-08 -6.856 -7.099 -0.243 9.43 + HSO4- 1.801e-09 1.539e-09 -8.745 -8.813 -0.068 38.99 + CaHSO4+ 3.812e-11 3.258e-11 -10.419 -10.487 -0.068 (0) + FeHSO4+ 4.539e-13 3.879e-13 -12.343 -12.411 -0.068 (0) + FeSO4+ 2.040e-14 1.751e-14 -13.690 -13.757 -0.066 (0) + Fe(SO4)2- 1.142e-16 9.758e-17 -15.942 -16.011 -0.068 (0) + FeHSO4+2 7.294e-21 3.892e-21 -20.137 -20.410 -0.273 (0) Si 4.710e-04 H4SiO4 4.705e-04 4.736e-04 -3.327 -3.325 0.003 53.68 - H3SiO4- 5.771e-07 4.917e-07 -6.239 -6.308 -0.070 27.49 - H2SiO4-2 2.620e-13 1.435e-13 -12.582 -12.843 -0.261 (0) - SiF6-2 3.797e-31 2.058e-31 -30.421 -30.687 -0.266 41.62 + H3SiO4- 5.770e-07 4.917e-07 -6.239 -6.308 -0.069 27.49 + H2SiO4-2 2.619e-13 1.435e-13 -12.582 -12.843 -0.261 (0) + SiF6-2 3.798e-31 2.060e-31 -30.420 -30.686 -0.266 41.62 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(283 K, 1 atm) - Amm(g) -7.42 -5.29 2.13 Amm + Amm(g) -7.45 -5.32 2.13 Amm Anhydrite -2.20 -6.32 -4.12 CaSO4 Aragonite 0.37 -7.89 -8.25 CaCO3 Arcanite -7.74 -9.85 -2.11 K2SO4 @@ -3333,7 +3333,7 @@ Initial solution 13. Elements Molality Moles Alkalinity 1.503e-02 1.503e-02 - Amm 1.087e-03 1.087e-03 + Amm 1.026e-03 1.026e-03 Ca 3.948e-03 3.948e-03 Cl 3.314e-03 3.314e-03 F 1.207e-05 1.207e-05 @@ -3351,18 +3351,18 @@ Initial solution 13. pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 11°C) = 1221 + Specific Conductance (µS/cm, 11°C) = 1219 Density (g/cm³) = 1.00085 Volume (L) = 1.00084 - Viscosity (mPa s) = 1.29174 + Viscosity (mPa s) = 1.29175 Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.378e-02 + Ionic strength (mol/kgw) = 2.375e-02 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 1.846e-02 Total CO2 (mol/kg) = 1.846e-02 Temperature (°C) = 10.70 - Electrical balance (eq) = 3.928e-04 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.06 + Electrical balance (eq) = 3.321e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.90 Iterations = 12 (136 overall) Total H = 1.110310e+02 Total O = 5.556222e+01 @@ -3372,186 +3372,186 @@ Initial solution 13. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 1.130e-07 1.000e-07 -6.947 -7.000 -0.053 0.00 - OH- 3.636e-08 3.128e-08 -7.439 -7.505 -0.065 -4.83 + H+ 1.129e-07 1.000e-07 -6.947 -7.000 -0.053 0.00 + OH- 3.635e-08 3.128e-08 -7.439 -7.505 -0.065 -4.83 H2O 5.551e+01 9.994e-01 1.744 -0.000 0.000 18.02 -Amm 1.087e-03 - AmmH+ 1.084e-03 9.262e-04 -2.965 -3.033 -0.068 17.25 - Amm 1.813e-06 1.823e-06 -5.742 -5.739 0.002 23.57 - AmmHSO4- 1.052e-06 9.165e-07 -5.978 -6.038 -0.060 -12.53 +Amm 1.026e-03 + AmmH+ 1.023e-03 8.745e-04 -2.990 -3.058 -0.068 17.25 + Amm 1.712e-06 1.721e-06 -5.766 -5.764 0.002 23.57 + AmmHSO4- 9.933e-07 8.657e-07 -6.003 -6.063 -0.060 -12.53 C(4) 1.846e-02 - HCO3- 1.444e-02 1.256e-02 -1.840 -1.901 -0.060 23.09 + HCO3- 1.444e-02 1.257e-02 -1.840 -1.901 -0.060 23.09 CO2 3.585e-03 3.598e-03 -2.446 -2.444 0.002 33.70 - FeHCO3+ 1.891e-04 1.635e-04 -3.723 -3.786 -0.063 (0) - MgHCO3+ 8.584e-05 7.408e-05 -4.066 -4.130 -0.064 5.02 - CaHCO3+ 6.235e-05 5.443e-05 -4.205 -4.264 -0.059 122.02 - NaHCO3 4.317e-05 4.365e-05 -4.365 -4.360 0.005 31.85 - FeCO3 1.294e-05 1.301e-05 -4.888 -4.886 0.002 (0) - MnHCO3+ 1.291e-05 1.121e-05 -4.889 -4.951 -0.061 (0) - CaCO3 1.240e-05 1.247e-05 -4.906 -4.904 0.002 -14.65 - CO3-2 7.274e-06 4.169e-06 -5.138 -5.380 -0.242 -5.65 + FeHCO3+ 1.891e-04 1.636e-04 -3.723 -3.786 -0.063 (0) + MgHCO3+ 8.586e-05 7.411e-05 -4.066 -4.130 -0.064 5.02 + CaHCO3+ 6.237e-05 5.445e-05 -4.205 -4.264 -0.059 122.02 + NaHCO3 4.318e-05 4.365e-05 -4.365 -4.360 0.005 31.85 + FeCO3 1.295e-05 1.302e-05 -4.888 -4.885 0.002 (0) + MnHCO3+ 1.291e-05 1.121e-05 -4.889 -4.950 -0.061 (0) + CaCO3 1.241e-05 1.248e-05 -4.906 -4.904 0.002 -14.65 + CO3-2 7.272e-06 4.169e-06 -5.138 -5.380 -0.242 -5.65 MnCO3 3.296e-06 3.314e-06 -5.482 -5.480 0.002 (0) MgCO3 1.668e-06 1.677e-06 -5.778 -5.775 0.002 -17.07 KHCO3 1.446e-06 1.447e-06 -5.840 -5.840 0.000 40.92 (CO2)2 1.415e-07 1.423e-07 -6.849 -6.847 0.002 67.40 Ca 3.948e-03 - Ca+2 3.801e-03 2.179e-03 -2.420 -2.662 -0.242 -18.10 - CaHCO3+ 6.235e-05 5.443e-05 -4.205 -4.264 -0.059 122.02 - CaSO4 3.847e-05 3.868e-05 -4.415 -4.412 0.002 6.83 - CaHPO4 3.006e-05 3.023e-05 -4.522 -4.520 0.002 (0) - CaCO3 1.240e-05 1.247e-05 -4.906 -4.904 0.002 -14.65 - CaH2PO4+ 2.816e-06 2.451e-06 -5.550 -5.611 -0.060 (0) - CaPO4- 6.192e-07 5.388e-07 -6.208 -6.269 -0.060 (0) - CaOH+ 4.178e-09 3.614e-09 -8.379 -8.442 -0.063 (0) - CaHSO4+ 2.456e-11 2.124e-11 -10.610 -10.673 -0.063 (0) + Ca+2 3.801e-03 2.179e-03 -2.420 -2.662 -0.242 -18.11 + CaHCO3+ 6.237e-05 5.445e-05 -4.205 -4.264 -0.059 122.02 + CaSO4 3.850e-05 3.871e-05 -4.415 -4.412 0.002 6.83 + CaHPO4 3.007e-05 3.024e-05 -4.522 -4.519 0.002 (0) + CaCO3 1.241e-05 1.248e-05 -4.906 -4.904 0.002 -14.65 + CaH2PO4+ 2.817e-06 2.451e-06 -5.550 -5.611 -0.060 (0) + CaPO4- 6.194e-07 5.390e-07 -6.208 -6.268 -0.060 (0) + CaOH+ 4.179e-09 3.615e-09 -8.379 -8.442 -0.063 (0) + CaHSO4+ 2.457e-11 2.125e-11 -10.610 -10.673 -0.063 (0) Cl 3.314e-03 Cl- 3.313e-03 2.855e-03 -2.480 -2.544 -0.065 17.52 - FeCl+ 5.930e-07 5.129e-07 -6.227 -6.290 -0.063 (0) + FeCl+ 5.931e-07 5.130e-07 -6.227 -6.290 -0.063 (0) MnCl+ 1.341e-07 1.164e-07 -6.873 -6.934 -0.061 -7.75 MnCl2 1.443e-10 1.451e-10 -9.841 -9.838 0.002 107.88 HCl 1.050e-10 1.075e-10 -9.979 -9.969 0.010 (0) MnCl3- 1.314e-13 1.141e-13 -12.881 -12.943 -0.061 43.98 FeCl+2 5.145e-15 2.923e-15 -14.289 -14.534 -0.246 (0) - FeCl2+ 6.912e-17 6.000e-17 -16.160 -16.222 -0.061 (0) - FeCl3 1.704e-20 1.713e-20 -19.769 -19.766 0.002 (0) + FeCl2+ 6.913e-17 6.002e-17 -16.160 -16.222 -0.061 (0) + FeCl3 1.704e-20 1.714e-20 -19.768 -19.766 0.002 (0) F 1.207e-05 F- 1.171e-05 1.007e-05 -4.931 -4.997 -0.065 -1.55 - MgF+ 3.075e-07 2.662e-07 -6.512 -6.575 -0.063 -10.53 - NaF 3.523e-08 3.542e-08 -7.453 -7.451 0.002 6.59 + MgF+ 3.076e-07 2.663e-07 -6.512 -6.575 -0.063 -10.53 + NaF 3.524e-08 3.543e-08 -7.453 -7.451 0.002 6.59 FeF+ 1.516e-08 1.311e-08 -7.819 -7.882 -0.063 (0) - HF 1.171e-09 1.177e-09 -8.932 -8.929 0.002 11.69 - MnF+ 8.033e-10 6.974e-10 -9.095 -9.157 -0.061 (0) - FeF+2 1.219e-12 6.925e-13 -11.914 -12.160 -0.246 (0) - FeF2+ 2.676e-13 2.323e-13 -12.573 -12.634 -0.061 (0) - HF2- 4.585e-14 3.966e-14 -13.339 -13.402 -0.063 21.25 - FeF3 3.505e-15 3.524e-15 -14.455 -14.453 0.002 (0) - SiF6-2 6.655e-31 3.780e-31 -30.177 -30.422 -0.246 41.68 + HF 1.171e-09 1.177e-09 -8.931 -8.929 0.002 11.69 + MnF+ 8.034e-10 6.975e-10 -9.095 -9.156 -0.061 (0) + FeF+2 1.219e-12 6.927e-13 -11.914 -12.159 -0.246 (0) + FeF2+ 2.677e-13 2.324e-13 -12.572 -12.634 -0.061 (0) + HF2- 4.586e-14 3.966e-14 -13.339 -13.402 -0.063 21.25 + FeF3 3.506e-15 3.526e-15 -14.455 -14.453 0.002 (0) + SiF6-2 6.656e-31 3.782e-31 -30.177 -30.422 -0.246 41.68 Fe(2) 4.505e-04 - Fe+2 2.242e-04 1.301e-04 -3.649 -3.886 -0.236 -22.94 - FeHCO3+ 1.891e-04 1.635e-04 -3.723 -3.786 -0.063 (0) - FeHPO4 1.726e-05 1.736e-05 -4.763 -4.761 0.002 (0) - FeCO3 1.294e-05 1.301e-05 -4.888 -4.886 0.002 (0) - FeH2PO4+ 4.400e-06 3.828e-06 -5.357 -5.417 -0.060 (0) - FeSO4 1.954e-06 1.965e-06 -5.709 -5.707 0.002 37.75 - FeCl+ 5.930e-07 5.129e-07 -6.227 -6.290 -0.063 (0) + Fe+2 2.241e-04 1.302e-04 -3.649 -3.886 -0.236 -22.94 + FeHCO3+ 1.891e-04 1.636e-04 -3.723 -3.786 -0.063 (0) + FeHPO4 1.726e-05 1.736e-05 -4.763 -4.760 0.002 (0) + FeCO3 1.295e-05 1.302e-05 -4.888 -4.885 0.002 (0) + FeH2PO4+ 4.400e-06 3.829e-06 -5.357 -5.417 -0.060 (0) + FeSO4 1.955e-06 1.966e-06 -5.709 -5.706 0.002 37.75 + FeCl+ 5.931e-07 5.130e-07 -6.227 -6.290 -0.063 (0) FeOH+ 1.542e-07 1.339e-07 -6.812 -6.873 -0.061 (0) FeF+ 1.516e-08 1.311e-08 -7.819 -7.882 -0.063 (0) Fe(OH)2 3.067e-12 3.084e-12 -11.513 -11.511 0.002 (0) - FeHSO4+ 1.467e-12 1.269e-12 -11.834 -11.897 -0.063 (0) - Fe(OH)3- 1.138e-15 9.879e-16 -14.944 -15.005 -0.061 (0) -Fe(3) 4.953e-06 + FeHSO4+ 1.467e-12 1.269e-12 -11.833 -11.896 -0.063 (0) + Fe(OH)3- 1.138e-15 9.881e-16 -14.944 -15.005 -0.061 (0) +Fe(3) 4.954e-06 Fe(OH)2+ 3.129e-06 2.723e-06 -5.505 -5.565 -0.060 (0) - Fe(OH)3 1.811e-06 1.821e-06 -5.742 -5.740 0.002 (0) - Fe(OH)4- 1.043e-08 9.077e-09 -7.982 -8.042 -0.060 (0) - FeOH+2 2.560e-09 1.454e-09 -8.592 -8.837 -0.246 (0) - FeH2PO4+2 1.504e-12 8.621e-13 -11.823 -12.064 -0.242 (0) - FeF+2 1.219e-12 6.925e-13 -11.914 -12.160 -0.246 (0) - FeHPO4+ 3.473e-13 3.015e-13 -12.459 -12.521 -0.061 (0) - FeF2+ 2.676e-13 2.323e-13 -12.573 -12.634 -0.061 (0) - Fe+3 1.633e-13 5.457e-14 -12.787 -13.263 -0.476 (0) - FeSO4+ 5.524e-14 4.795e-14 -13.258 -13.319 -0.061 (0) + Fe(OH)3 1.812e-06 1.822e-06 -5.742 -5.740 0.002 (0) + Fe(OH)4- 1.043e-08 9.078e-09 -7.982 -8.042 -0.060 (0) + FeOH+2 2.560e-09 1.455e-09 -8.592 -8.837 -0.246 (0) + FeH2PO4+2 1.504e-12 8.622e-13 -11.823 -12.064 -0.242 (0) + FeF+2 1.219e-12 6.927e-13 -11.914 -12.159 -0.246 (0) + FeHPO4+ 3.473e-13 3.016e-13 -12.459 -12.521 -0.061 (0) + FeF2+ 2.677e-13 2.324e-13 -12.572 -12.634 -0.061 (0) + Fe+3 1.633e-13 5.458e-14 -12.787 -13.263 -0.476 (0) + FeSO4+ 5.526e-14 4.798e-14 -13.258 -13.319 -0.061 (0) FeCl+2 5.145e-15 2.923e-15 -14.289 -14.534 -0.246 (0) - FeF3 3.505e-15 3.524e-15 -14.455 -14.453 0.002 (0) - Fe2(OH)2+4 1.080e-15 1.059e-16 -14.967 -15.975 -1.009 (0) - Fe(SO4)2- 1.278e-16 1.106e-16 -15.893 -15.956 -0.063 (0) - FeCl2+ 6.912e-17 6.000e-17 -16.160 -16.222 -0.061 (0) - Fe3(OH)4+5 9.070e-18 2.409e-19 -17.042 -18.618 -1.576 (0) - FeHSO4+2 2.388e-20 1.336e-20 -19.622 -19.874 -0.252 (0) - FeCl3 1.704e-20 1.713e-20 -19.769 -19.766 0.002 (0) + FeF3 3.506e-15 3.526e-15 -14.455 -14.453 0.002 (0) + Fe2(OH)2+4 1.079e-15 1.059e-16 -14.967 -15.975 -1.008 (0) + Fe(SO4)2- 1.279e-16 1.107e-16 -15.893 -15.956 -0.063 (0) + FeCl2+ 6.913e-17 6.002e-17 -16.160 -16.222 -0.061 (0) + Fe3(OH)4+5 9.057e-18 2.410e-19 -17.043 -18.618 -1.575 (0) + FeHSO4+2 2.389e-20 1.337e-20 -19.622 -19.874 -0.252 (0) + FeCl3 1.704e-20 1.714e-20 -19.768 -19.766 0.002 (0) H(0) 1.635e-25 H2 8.177e-26 8.222e-26 -25.087 -25.085 0.002 28.62 K 3.842e-04 K+ 3.821e-04 3.290e-04 -3.418 -3.483 -0.065 8.52 KHCO3 1.446e-06 1.447e-06 -5.840 -5.840 0.000 40.92 - KSO4- 6.135e-07 5.394e-07 -6.212 -6.268 -0.056 12.55 + KSO4- 6.138e-07 5.397e-07 -6.212 -6.268 -0.056 12.55 KHPO4- 2.470e-08 2.149e-08 -7.607 -7.668 -0.060 39.45 Mg 1.013e-03 - Mg+2 9.042e-04 5.251e-04 -3.044 -3.280 -0.236 -20.96 - MgHCO3+ 8.584e-05 7.408e-05 -4.066 -4.130 -0.064 5.02 - MgSO4 1.049e-05 1.061e-05 -4.979 -4.974 0.005 -14.10 - MgHPO4 9.795e-06 9.849e-06 -5.009 -5.007 0.002 (0) + Mg+2 9.042e-04 5.252e-04 -3.044 -3.280 -0.236 -20.96 + MgHCO3+ 8.586e-05 7.411e-05 -4.066 -4.130 -0.064 5.02 + MgSO4 1.050e-05 1.061e-05 -4.979 -4.974 0.005 -14.10 + MgHPO4 9.798e-06 9.852e-06 -5.009 -5.006 0.002 (0) MgCO3 1.668e-06 1.677e-06 -5.778 -5.775 0.002 -17.07 - MgH2PO4+ 8.644e-07 7.521e-07 -6.063 -6.124 -0.060 (0) - MgF+ 3.075e-07 2.662e-07 -6.512 -6.575 -0.063 -10.53 - MgPO4- 2.013e-07 1.752e-07 -6.696 -6.757 -0.060 (0) - Mg(SO4)2-2 8.697e-09 5.166e-09 -8.061 -8.287 -0.226 8.50 - MgOH+ 5.608e-09 4.908e-09 -8.251 -8.309 -0.058 (0) + MgH2PO4+ 8.645e-07 7.523e-07 -6.063 -6.124 -0.060 (0) + MgF+ 3.076e-07 2.663e-07 -6.512 -6.575 -0.063 -10.53 + MgPO4- 2.013e-07 1.752e-07 -6.696 -6.756 -0.060 (0) + Mg(SO4)2-2 8.704e-09 5.171e-09 -8.060 -8.286 -0.226 8.49 + MgOH+ 5.609e-09 4.909e-09 -8.251 -8.309 -0.058 (0) Mn(2) 3.373e-05 - Mn+2 1.724e-05 1.001e-05 -4.764 -5.000 -0.236 -19.73 - MnHCO3+ 1.291e-05 1.121e-05 -4.889 -4.951 -0.061 (0) + Mn+2 1.723e-05 1.001e-05 -4.764 -5.000 -0.236 -19.73 + MnHCO3+ 1.291e-05 1.121e-05 -4.889 -4.950 -0.061 (0) MnCO3 3.296e-06 3.314e-06 -5.482 -5.480 0.002 (0) - MnSO4 1.485e-07 1.493e-07 -6.828 -6.826 0.002 30.47 + MnSO4 1.486e-07 1.494e-07 -6.828 -6.826 0.002 30.47 MnCl+ 1.341e-07 1.164e-07 -6.873 -6.934 -0.061 -7.75 - MnOH+ 8.704e-10 7.556e-10 -9.060 -9.122 -0.061 (0) - MnF+ 8.033e-10 6.974e-10 -9.095 -9.157 -0.061 (0) + MnOH+ 8.704e-10 7.557e-10 -9.060 -9.122 -0.061 (0) + MnF+ 8.034e-10 6.975e-10 -9.095 -9.156 -0.061 (0) MnCl2 1.443e-10 1.451e-10 -9.841 -9.838 0.002 107.88 MnCl3- 1.314e-13 1.141e-13 -12.881 -12.943 -0.061 43.98 - Mn(NO3)2 8.420e-17 8.466e-17 -16.075 -16.072 0.002 45.71 + Mn(NO3)2 8.422e-17 8.469e-17 -16.075 -16.072 0.002 45.71 Mn(OH)3- 1.824e-19 1.583e-19 -18.739 -18.800 -0.061 (0) Mn(3) 1.032e-27 - Mn+3 1.032e-27 3.448e-28 -26.986 -27.462 -0.476 (0) + Mn+3 1.032e-27 3.449e-28 -26.986 -27.462 -0.476 (0) N(5) 1.672e-06 - NO3- 1.672e-06 1.433e-06 -5.777 -5.844 -0.067 27.87 - Mn(NO3)2 8.420e-17 8.466e-17 -16.075 -16.072 0.002 45.71 + NO3- 1.672e-06 1.434e-06 -5.777 -5.844 -0.067 27.87 + Mn(NO3)2 8.422e-17 8.469e-17 -16.075 -16.072 0.002 45.71 Na 7.101e-03 - Na+ 7.046e-03 6.111e-03 -2.152 -2.214 -0.062 -2.24 - NaHCO3 4.317e-05 4.365e-05 -4.365 -4.360 0.005 31.85 - NaSO4- 1.100e-05 9.573e-06 -4.959 -5.019 -0.060 -15.11 + Na+ 7.046e-03 6.112e-03 -2.152 -2.214 -0.062 -2.24 + NaHCO3 4.318e-05 4.365e-05 -4.365 -4.360 0.005 31.85 + NaSO4- 1.100e-05 9.577e-06 -4.959 -5.019 -0.060 -15.12 NaHPO4- 4.588e-07 3.992e-07 -6.338 -6.399 -0.060 35.25 - NaF 3.523e-08 3.542e-08 -7.453 -7.451 0.002 6.59 + NaF 3.524e-08 3.543e-08 -7.453 -7.451 0.002 6.59 NaOH 1.901e-20 1.912e-20 -19.721 -19.719 0.002 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -47.060 -47.058 0.002 29.03 P 1.929e-04 - H2PO4- 6.746e-05 5.869e-05 -4.171 -4.231 -0.060 33.63 - HPO4-2 5.898e-05 3.350e-05 -4.229 -4.475 -0.246 7.41 - CaHPO4 3.006e-05 3.023e-05 -4.522 -4.520 0.002 (0) - FeHPO4 1.726e-05 1.736e-05 -4.763 -4.761 0.002 (0) - MgHPO4 9.795e-06 9.849e-06 -5.009 -5.007 0.002 (0) - FeH2PO4+ 4.400e-06 3.828e-06 -5.357 -5.417 -0.060 (0) - CaH2PO4+ 2.816e-06 2.451e-06 -5.550 -5.611 -0.060 (0) - MgH2PO4+ 8.644e-07 7.521e-07 -6.063 -6.124 -0.060 (0) - CaPO4- 6.192e-07 5.388e-07 -6.208 -6.269 -0.060 (0) + H2PO4- 6.746e-05 5.870e-05 -4.171 -4.231 -0.060 33.63 + HPO4-2 5.896e-05 3.350e-05 -4.229 -4.475 -0.246 7.41 + CaHPO4 3.007e-05 3.024e-05 -4.522 -4.519 0.002 (0) + FeHPO4 1.726e-05 1.736e-05 -4.763 -4.760 0.002 (0) + MgHPO4 9.798e-06 9.852e-06 -5.009 -5.006 0.002 (0) + FeH2PO4+ 4.400e-06 3.829e-06 -5.357 -5.417 -0.060 (0) + CaH2PO4+ 2.817e-06 2.451e-06 -5.550 -5.611 -0.060 (0) + MgH2PO4+ 8.645e-07 7.523e-07 -6.063 -6.124 -0.060 (0) + CaPO4- 6.194e-07 5.390e-07 -6.208 -6.268 -0.060 (0) NaHPO4- 4.588e-07 3.992e-07 -6.338 -6.399 -0.060 35.25 - MgPO4- 2.013e-07 1.752e-07 -6.696 -6.757 -0.060 (0) + MgPO4- 2.013e-07 1.752e-07 -6.696 -6.756 -0.060 (0) KHPO4- 2.470e-08 2.149e-08 -7.607 -7.668 -0.060 39.45 - H3PO4 7.185e-10 7.225e-10 -9.144 -9.141 0.002 46.44 - PO4-3 4.212e-10 1.119e-10 -9.375 -9.951 -0.576 -21.22 - FeH2PO4+2 1.504e-12 8.621e-13 -11.823 -12.064 -0.242 (0) - FeHPO4+ 3.473e-13 3.015e-13 -12.459 -12.521 -0.061 (0) + H3PO4 7.186e-10 7.225e-10 -9.144 -9.141 0.002 46.44 + PO4-3 4.210e-10 1.119e-10 -9.376 -9.951 -0.576 -21.22 + FeH2PO4+2 1.504e-12 8.622e-13 -11.823 -12.064 -0.242 (0) + FeHPO4+ 3.473e-13 3.016e-13 -12.459 -12.521 -0.061 (0) S(6) 2.609e-04 - SO4-2 1.972e-04 1.117e-04 -3.705 -3.952 -0.247 16.99 - CaSO4 3.847e-05 3.868e-05 -4.415 -4.412 0.002 6.83 - NaSO4- 1.100e-05 9.573e-06 -4.959 -5.019 -0.060 -15.11 - MgSO4 1.049e-05 1.061e-05 -4.979 -4.974 0.005 -14.10 - FeSO4 1.954e-06 1.965e-06 -5.709 -5.707 0.002 37.75 - AmmHSO4- 1.052e-06 9.165e-07 -5.978 -6.038 -0.060 -12.53 - KSO4- 6.135e-07 5.394e-07 -6.212 -6.268 -0.056 12.55 - MnSO4 1.485e-07 1.493e-07 -6.828 -6.826 0.002 30.47 - Mg(SO4)2-2 8.697e-09 5.166e-09 -8.061 -8.287 -0.226 8.50 - HSO4- 9.375e-10 8.108e-10 -9.028 -9.091 -0.063 39.08 - CaHSO4+ 2.456e-11 2.124e-11 -10.610 -10.673 -0.063 (0) - FeHSO4+ 1.467e-12 1.269e-12 -11.834 -11.897 -0.063 (0) - FeSO4+ 5.524e-14 4.795e-14 -13.258 -13.319 -0.061 (0) - Fe(SO4)2- 1.278e-16 1.106e-16 -15.893 -15.956 -0.063 (0) - FeHSO4+2 2.388e-20 1.336e-20 -19.622 -19.874 -0.252 (0) + SO4-2 1.972e-04 1.118e-04 -3.705 -3.952 -0.246 16.99 + CaSO4 3.850e-05 3.871e-05 -4.415 -4.412 0.002 6.83 + NaSO4- 1.100e-05 9.577e-06 -4.959 -5.019 -0.060 -15.12 + MgSO4 1.050e-05 1.061e-05 -4.979 -4.974 0.005 -14.10 + FeSO4 1.955e-06 1.966e-06 -5.709 -5.706 0.002 37.75 + AmmHSO4- 9.933e-07 8.657e-07 -6.003 -6.063 -0.060 -12.53 + KSO4- 6.138e-07 5.397e-07 -6.212 -6.268 -0.056 12.55 + MnSO4 1.486e-07 1.494e-07 -6.828 -6.826 0.002 30.47 + Mg(SO4)2-2 8.704e-09 5.171e-09 -8.060 -8.286 -0.226 8.49 + HSO4- 9.378e-10 8.112e-10 -9.028 -9.091 -0.063 39.08 + CaHSO4+ 2.457e-11 2.125e-11 -10.610 -10.673 -0.063 (0) + FeHSO4+ 1.467e-12 1.269e-12 -11.833 -11.896 -0.063 (0) + FeSO4+ 5.526e-14 4.798e-14 -13.258 -13.319 -0.061 (0) + Fe(SO4)2- 1.279e-16 1.107e-16 -15.893 -15.956 -0.063 (0) + FeHSO4+2 2.389e-20 1.337e-20 -19.622 -19.874 -0.252 (0) Si 5.957e-04 H4SiO4 5.951e-04 5.984e-04 -3.225 -3.223 0.002 53.57 - H3SiO4- 5.915e-07 5.104e-07 -6.228 -6.292 -0.064 27.53 - H2SiO4-2 2.197e-13 1.259e-13 -12.658 -12.900 -0.242 (0) - SiF6-2 6.655e-31 3.780e-31 -30.177 -30.422 -0.246 41.68 + H3SiO4- 5.914e-07 5.104e-07 -6.228 -6.292 -0.064 27.53 + H2SiO4-2 2.196e-13 1.259e-13 -12.658 -12.900 -0.242 (0) + SiF6-2 6.656e-31 3.782e-31 -30.177 -30.422 -0.246 41.68 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(283 K, 1 atm) - Amm(g) -7.85 -5.74 2.11 Amm + Amm(g) -7.88 -5.76 2.11 Amm Anhydrite -2.48 -6.61 -4.13 CaSO4 Aragonite 0.22 -8.04 -8.26 CaCO3 Arcanite -8.82 -10.92 -2.10 K2SO4 Calcite 0.36 -8.04 -8.41 CaCO3 Chalcedony 0.50 -3.22 -3.73 SiO2 - Chrysotile -8.35 25.71 34.06 Mg3Si2O5(OH)4 + Chrysotile -8.34 25.71 34.06 Mg3Si2O5(OH)4 CO2(g) -1.16 -2.44 -1.28 CO2 Dolomite 0.19 -16.70 -16.89 CaMg(CO3)2 Epsomite -5.41 -7.23 -1.83 MgSO4:7H2O @@ -3599,7 +3599,7 @@ Initial solution 14. Elements Molality Moles Alkalinity 1.626e-02 1.626e-02 - Amm 1.244e-03 1.244e-03 + Amm 1.174e-03 1.174e-03 Ca 4.925e-03 4.925e-03 Cl 9.623e-03 9.623e-03 F 1.014e-05 1.014e-05 @@ -3617,20 +3617,20 @@ Initial solution 14. pH = 6.900 pe = 4.000 - Specific Conductance (µS/cm, 11°C) = 1781 + Specific Conductance (µS/cm, 11°C) = 1778 Density (g/cm³) = 1.00120 Volume (L) = 1.00101 Viscosity (mPa s) = 1.29188 Activity of water = 0.999 - Ionic strength (mol/kgw) = 3.203e-02 + Ionic strength (mol/kgw) = 3.199e-02 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 2.090e-02 Total CO2 (mol/kg) = 2.090e-02 Temperature (°C) = 10.80 - Electrical balance (eq) = -8.040e-04 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -1.56 + Electrical balance (eq) = -8.735e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -1.70 Iterations = 11 (147 overall) - Total H = 1.110323e+02 + Total H = 1.110322e+02 Total O = 5.556900e+01 ----------------------------Distribution of species---------------------------- @@ -3641,177 +3641,177 @@ Initial solution 14. H+ 1.440e-07 1.259e-07 -6.842 -6.900 -0.058 0.00 OH- 2.972e-08 2.506e-08 -7.527 -7.601 -0.074 -4.79 H2O 5.551e+01 9.991e-01 1.744 -0.000 0.000 18.02 -Amm 1.244e-03 - AmmH+ 1.240e-03 1.037e-03 -2.906 -2.984 -0.078 17.28 - AmmHSO4- 1.936e-06 1.658e-06 -5.713 -5.780 -0.067 -11.04 - Amm 1.622e-06 1.634e-06 -5.790 -5.787 0.003 23.57 +Amm 1.174e-03 + AmmH+ 1.171e-03 9.790e-04 -2.931 -3.009 -0.078 17.28 + AmmHSO4- 1.828e-06 1.566e-06 -5.738 -5.805 -0.067 -11.05 + Amm 1.531e-06 1.543e-06 -5.815 -5.812 0.003 23.57 C(4) 2.090e-02 HCO3- 1.560e-02 1.335e-02 -1.807 -1.875 -0.068 23.14 CO2 4.779e-03 4.802e-03 -2.321 -2.319 0.002 33.71 - FeHCO3+ 2.384e-04 2.025e-04 -3.623 -3.694 -0.071 (0) - MgHCO3+ 8.521e-05 7.214e-05 -4.070 -4.142 -0.072 5.04 - CaHCO3+ 7.872e-05 6.761e-05 -4.104 -4.170 -0.066 122.04 - NaHCO3 7.371e-05 7.481e-05 -4.132 -4.126 0.006 31.85 + FeHCO3+ 2.385e-04 2.026e-04 -3.623 -3.693 -0.071 (0) + MgHCO3+ 8.523e-05 7.216e-05 -4.069 -4.142 -0.072 5.04 + CaHCO3+ 7.873e-05 6.763e-05 -4.104 -4.170 -0.066 122.04 + NaHCO3 7.372e-05 7.482e-05 -4.132 -4.126 0.006 31.85 FeCO3 1.275e-05 1.284e-05 -4.895 -4.891 0.003 (0) CaCO3 1.220e-05 1.229e-05 -4.914 -4.910 0.003 -14.65 - MnHCO3+ 8.826e-06 7.529e-06 -5.054 -5.123 -0.069 (0) - CO3-2 6.588e-06 3.528e-06 -5.181 -5.453 -0.271 -5.54 - MnCO3 1.760e-06 1.773e-06 -5.754 -5.751 0.003 (0) + MnHCO3+ 8.827e-06 7.530e-06 -5.054 -5.123 -0.069 (0) + CO3-2 6.587e-06 3.528e-06 -5.181 -5.452 -0.271 -5.54 + MnCO3 1.761e-06 1.774e-06 -5.754 -5.751 0.003 (0) MgCO3 1.293e-06 1.303e-06 -5.888 -5.885 0.003 -17.07 KHCO3 1.246e-06 1.247e-06 -5.904 -5.904 0.000 40.92 - (CO2)2 2.526e-07 2.544e-07 -6.598 -6.594 0.003 67.41 + (CO2)2 2.526e-07 2.545e-07 -6.598 -6.594 0.003 67.41 Ca 4.925e-03 Ca+2 4.731e-03 2.536e-03 -2.325 -2.596 -0.271 -18.05 - CaHCO3+ 7.872e-05 6.761e-05 -4.104 -4.170 -0.066 122.04 - CaSO4 7.209e-05 7.263e-05 -4.142 -4.139 0.003 6.83 - CaHPO4 2.686e-05 2.706e-05 -4.571 -4.568 0.003 (0) + CaHCO3+ 7.873e-05 6.763e-05 -4.104 -4.170 -0.066 122.04 + CaSO4 7.214e-05 7.267e-05 -4.142 -4.139 0.003 6.83 + CaHPO4 2.687e-05 2.707e-05 -4.571 -4.568 0.003 (0) CaCO3 1.220e-05 1.229e-05 -4.914 -4.910 0.003 -14.65 - CaH2PO4+ 3.227e-06 2.760e-06 -5.491 -5.559 -0.068 (0) - CaPO4- 4.488e-07 3.839e-07 -6.348 -6.416 -0.068 (0) + CaH2PO4+ 3.227e-06 2.761e-06 -5.491 -5.559 -0.068 (0) + CaPO4- 4.489e-07 3.840e-07 -6.348 -6.416 -0.068 (0) CaOH+ 3.932e-09 3.340e-09 -8.405 -8.476 -0.071 (0) - CaHSO4+ 5.916e-11 5.026e-11 -10.228 -10.299 -0.071 (0) + CaHSO4+ 5.920e-11 5.029e-11 -10.228 -10.299 -0.071 (0) Cl 9.623e-03 - Cl- 9.621e-03 8.131e-03 -2.017 -2.090 -0.073 17.55 + Cl- 9.621e-03 8.132e-03 -2.017 -2.090 -0.073 17.55 FeCl+ 2.005e-06 1.703e-06 -5.698 -5.769 -0.071 (0) - MnCl+ 2.458e-07 2.097e-07 -6.609 -6.679 -0.069 -7.69 - MnCl2 7.387e-10 7.441e-10 -9.132 -9.128 0.003 107.68 - HCl 3.732e-10 3.851e-10 -9.428 -9.414 0.014 (0) + MnCl+ 2.458e-07 2.097e-07 -6.609 -6.678 -0.069 -7.69 + MnCl2 7.389e-10 7.443e-10 -9.131 -9.128 0.003 107.68 + HCl 3.733e-10 3.852e-10 -9.428 -9.414 0.014 (0) MnCl3- 1.954e-12 1.667e-12 -11.709 -11.778 -0.069 44.02 - FeCl+2 1.851e-14 9.798e-15 -13.733 -14.009 -0.276 (0) - FeCl2+ 6.693e-16 5.709e-16 -15.174 -15.243 -0.069 (0) - FeCl3 4.608e-19 4.642e-19 -18.336 -18.333 0.003 (0) + FeCl+2 1.851e-14 9.800e-15 -13.733 -14.009 -0.276 (0) + FeCl2+ 6.695e-16 5.711e-16 -15.174 -15.243 -0.069 (0) + FeCl3 4.610e-19 4.644e-19 -18.336 -18.333 0.003 (0) F 1.014e-05 - F- 9.840e-06 8.297e-06 -5.007 -5.081 -0.074 -1.53 - MgF+ 2.369e-07 2.014e-07 -6.625 -6.696 -0.071 -10.52 - NaF 4.659e-08 4.693e-08 -7.332 -7.329 0.003 6.60 + F- 9.840e-06 8.298e-06 -5.007 -5.081 -0.074 -1.53 + MgF+ 2.370e-07 2.014e-07 -6.625 -6.696 -0.071 -10.52 + NaF 4.659e-08 4.694e-08 -7.332 -7.328 0.003 6.60 FeF+ 1.482e-08 1.259e-08 -7.829 -7.900 -0.071 (0) HF 1.214e-09 1.223e-09 -8.916 -8.913 0.003 11.69 - MnF+ 4.259e-10 3.633e-10 -9.371 -9.440 -0.069 (0) - FeF+2 1.266e-12 6.702e-13 -11.898 -12.174 -0.276 (0) - FeF2+ 2.174e-13 1.854e-13 -12.663 -12.732 -0.069 (0) + MnF+ 4.260e-10 3.634e-10 -9.371 -9.440 -0.069 (0) + FeF+2 1.266e-12 6.704e-13 -11.898 -12.174 -0.276 (0) + FeF2+ 2.174e-13 1.855e-13 -12.663 -12.732 -0.069 (0) HF2- 3.999e-14 3.397e-14 -13.398 -13.469 -0.071 21.28 - FeF3 2.301e-15 2.318e-15 -14.638 -14.635 0.003 (0) - SiF6-2 5.331e-31 2.822e-31 -30.273 -30.549 -0.276 41.77 + FeF3 2.302e-15 2.319e-15 -14.638 -14.635 0.003 (0) + SiF6-2 5.331e-31 2.823e-31 -30.273 -30.549 -0.276 41.77 Fe(2) 5.563e-04 - Fe+2 2.788e-04 1.517e-04 -3.555 -3.819 -0.264 -22.88 - FeHCO3+ 2.384e-04 2.025e-04 -3.623 -3.694 -0.071 (0) - FeHPO4 1.542e-05 1.553e-05 -4.812 -4.809 0.003 (0) + Fe+2 2.788e-04 1.518e-04 -3.555 -3.819 -0.264 -22.88 + FeHCO3+ 2.385e-04 2.026e-04 -3.623 -3.693 -0.071 (0) + FeHPO4 1.542e-05 1.554e-05 -4.812 -4.809 0.003 (0) FeCO3 1.275e-05 1.284e-05 -4.895 -4.891 0.003 (0) - FeH2PO4+ 5.040e-06 4.311e-06 -5.298 -5.365 -0.068 (0) - FeSO4 3.673e-06 3.701e-06 -5.435 -5.432 0.003 37.59 + FeH2PO4+ 5.040e-06 4.312e-06 -5.298 -5.365 -0.068 (0) + FeSO4 3.675e-06 3.703e-06 -5.435 -5.432 0.003 37.59 FeCl+ 2.005e-06 1.703e-06 -5.698 -5.769 -0.071 (0) FeOH+ 1.465e-07 1.250e-07 -6.834 -6.903 -0.069 (0) FeF+ 1.482e-08 1.259e-08 -7.829 -7.900 -0.071 (0) - FeHSO4+ 3.541e-12 3.007e-12 -11.451 -11.522 -0.071 (0) - Fe(OH)2 2.291e-12 2.308e-12 -11.640 -11.637 0.003 (0) - Fe(OH)3- 6.892e-16 5.879e-16 -15.162 -15.231 -0.069 (0) + FeHSO4+ 3.542e-12 3.009e-12 -11.451 -11.522 -0.071 (0) + Fe(OH)2 2.292e-12 2.308e-12 -11.640 -11.637 0.003 (0) + Fe(OH)3- 6.892e-16 5.880e-16 -15.162 -15.231 -0.069 (0) Fe(3) 3.466e-06 Fe(OH)2+ 2.380e-06 2.036e-06 -5.623 -5.691 -0.068 (0) Fe(OH)3 1.079e-06 1.087e-06 -5.967 -5.964 0.003 (0) - Fe(OH)4- 5.050e-09 4.320e-09 -8.297 -8.365 -0.068 (0) - FeOH+2 2.576e-09 1.364e-09 -8.589 -8.865 -0.276 (0) - FeH2PO4+2 1.824e-12 9.767e-13 -11.739 -12.010 -0.271 (0) - FeF+2 1.266e-12 6.702e-13 -11.898 -12.174 -0.276 (0) - FeHPO4+ 3.194e-13 2.725e-13 -12.496 -12.565 -0.069 (0) - FeF2+ 2.174e-13 1.854e-13 -12.663 -12.732 -0.069 (0) - Fe+3 2.151e-13 6.401e-14 -12.667 -13.194 -0.526 (0) - FeSO4+ 1.066e-13 9.089e-14 -12.972 -13.041 -0.069 (0) - FeCl+2 1.851e-14 9.798e-15 -13.733 -14.009 -0.276 (0) - FeF3 2.301e-15 2.318e-15 -14.638 -14.635 0.003 (0) - Fe2(OH)2+4 1.262e-15 9.267e-17 -14.899 -16.033 -1.134 (0) - FeCl2+ 6.693e-16 5.709e-16 -15.174 -15.243 -0.069 (0) - Fe(SO4)2- 3.978e-16 3.379e-16 -15.400 -15.471 -0.071 (0) - Fe3(OH)4+5 9.226e-18 1.560e-19 -17.035 -18.807 -1.772 (0) - FeCl3 4.608e-19 4.642e-19 -18.336 -18.333 0.003 (0) - FeHSO4+2 6.122e-20 3.187e-20 -19.213 -19.497 -0.284 (0) + Fe(OH)4- 5.050e-09 4.320e-09 -8.297 -8.364 -0.068 (0) + FeOH+2 2.575e-09 1.364e-09 -8.589 -8.865 -0.276 (0) + FeH2PO4+2 1.824e-12 9.768e-13 -11.739 -12.010 -0.271 (0) + FeF+2 1.266e-12 6.704e-13 -11.898 -12.174 -0.276 (0) + FeHPO4+ 3.195e-13 2.725e-13 -12.496 -12.565 -0.069 (0) + FeF2+ 2.174e-13 1.855e-13 -12.663 -12.732 -0.069 (0) + Fe+3 2.150e-13 6.402e-14 -12.668 -13.194 -0.526 (0) + FeSO4+ 1.066e-13 9.094e-14 -12.972 -13.041 -0.069 (0) + FeCl+2 1.851e-14 9.800e-15 -13.733 -14.009 -0.276 (0) + FeF3 2.302e-15 2.319e-15 -14.638 -14.635 0.003 (0) + Fe2(OH)2+4 1.261e-15 9.269e-17 -14.899 -16.033 -1.134 (0) + FeCl2+ 6.695e-16 5.711e-16 -15.174 -15.243 -0.069 (0) + Fe(SO4)2- 3.982e-16 3.382e-16 -15.400 -15.471 -0.071 (0) + Fe3(OH)4+5 9.214e-18 1.561e-19 -17.036 -18.807 -1.771 (0) + FeCl3 4.610e-19 4.644e-19 -18.336 -18.333 0.003 (0) + FeHSO4+2 6.123e-20 3.189e-20 -19.213 -19.496 -0.283 (0) H(0) 2.584e-25 H2 1.292e-25 1.302e-25 -24.889 -24.886 0.003 28.62 K 3.177e-04 K+ 3.157e-04 2.665e-04 -3.501 -3.574 -0.074 8.55 KHCO3 1.246e-06 1.247e-06 -5.904 -5.904 0.000 40.92 - KSO4- 8.119e-07 7.043e-07 -6.090 -6.152 -0.062 12.57 + KSO4- 8.122e-07 7.046e-07 -6.090 -6.152 -0.062 12.57 KHPO4- 1.562e-08 1.336e-08 -7.806 -7.874 -0.068 39.47 Mg 9.932e-04 - Mg+2 8.832e-04 4.813e-04 -3.054 -3.318 -0.264 -20.91 - MgHCO3+ 8.521e-05 7.214e-05 -4.070 -4.142 -0.072 5.04 - MgSO4 1.548e-05 1.571e-05 -4.810 -4.804 0.006 -14.05 - MgHPO4 6.893e-06 6.944e-06 -5.162 -5.158 0.003 (0) + Mg+2 8.832e-04 4.814e-04 -3.054 -3.318 -0.264 -20.91 + MgHCO3+ 8.523e-05 7.216e-05 -4.069 -4.142 -0.072 5.04 + MgSO4 1.549e-05 1.572e-05 -4.810 -4.803 0.006 -14.05 + MgHPO4 6.895e-06 6.946e-06 -5.161 -5.158 0.003 (0) MgCO3 1.293e-06 1.303e-06 -5.888 -5.885 0.003 -17.07 - MgH2PO4+ 7.799e-07 6.672e-07 -6.108 -6.176 -0.068 (0) - MgF+ 2.369e-07 2.014e-07 -6.625 -6.696 -0.071 -10.52 - MgPO4- 1.149e-07 9.830e-08 -6.940 -7.007 -0.068 (0) - Mg(SO4)2-2 2.198e-08 1.231e-08 -7.658 -7.910 -0.252 10.16 - MgOH+ 4.187e-09 3.608e-09 -8.378 -8.443 -0.065 (0) + MgH2PO4+ 7.801e-07 6.673e-07 -6.108 -6.176 -0.068 (0) + MgF+ 2.370e-07 2.014e-07 -6.625 -6.696 -0.071 -10.52 + MgPO4- 1.149e-07 9.832e-08 -6.940 -7.007 -0.068 (0) + Mg(SO4)2-2 2.200e-08 1.232e-08 -7.658 -7.909 -0.252 10.15 + MgOH+ 4.188e-09 3.609e-09 -8.378 -8.443 -0.065 (0) Mn(2) 2.262e-05 - Mn+2 1.163e-05 6.329e-06 -4.934 -5.199 -0.264 -19.51 - MnHCO3+ 8.826e-06 7.529e-06 -5.054 -5.123 -0.069 (0) - MnCO3 1.760e-06 1.773e-06 -5.754 -5.751 0.003 (0) - MnCl+ 2.458e-07 2.097e-07 -6.609 -6.679 -0.069 -7.69 - MnSO4 1.514e-07 1.525e-07 -6.820 -6.817 0.003 30.40 - MnCl2 7.387e-10 7.441e-10 -9.132 -9.128 0.003 107.68 - MnOH+ 4.489e-10 3.829e-10 -9.348 -9.417 -0.069 (0) - MnF+ 4.259e-10 3.633e-10 -9.371 -9.440 -0.069 (0) + Mn+2 1.163e-05 6.330e-06 -4.934 -5.199 -0.264 -19.51 + MnHCO3+ 8.827e-06 7.530e-06 -5.054 -5.123 -0.069 (0) + MnCO3 1.761e-06 1.774e-06 -5.754 -5.751 0.003 (0) + MnCl+ 2.458e-07 2.097e-07 -6.609 -6.678 -0.069 -7.69 + MnSO4 1.515e-07 1.526e-07 -6.820 -6.816 0.003 30.40 + MnCl2 7.389e-10 7.443e-10 -9.131 -9.128 0.003 107.68 + MnOH+ 4.489e-10 3.830e-10 -9.348 -9.417 -0.069 (0) + MnF+ 4.260e-10 3.634e-10 -9.371 -9.440 -0.069 (0) MnCl3- 1.954e-12 1.667e-12 -11.709 -11.778 -0.069 44.02 - Mn(NO3)2 1.060e-16 1.068e-16 -15.975 -15.972 0.003 45.67 - Mn(OH)3- 5.878e-20 5.014e-20 -19.231 -19.300 -0.069 (0) -Mn(3) 7.446e-28 - Mn+3 7.446e-28 2.216e-28 -27.128 -27.654 -0.526 (0) + Mn(NO3)2 1.060e-16 1.068e-16 -15.975 -15.971 0.003 45.67 + Mn(OH)3- 5.879e-20 5.015e-20 -19.231 -19.300 -0.069 (0) +Mn(3) 7.443e-28 + Mn+3 7.443e-28 2.217e-28 -27.128 -27.654 -0.526 (0) N(5) 2.411e-06 NO3- 2.411e-06 2.024e-06 -5.618 -5.694 -0.076 27.91 - Mn(NO3)2 1.060e-16 1.068e-16 -15.975 -15.972 0.003 45.67 + Mn(NO3)2 1.060e-16 1.068e-16 -15.975 -15.971 0.003 45.67 Na 1.164e-02 Na+ 1.153e-02 9.830e-03 -1.938 -2.007 -0.069 -2.20 - NaHCO3 7.371e-05 7.481e-05 -4.132 -4.126 0.006 31.85 - NaSO4- 2.903e-05 2.485e-05 -4.537 -4.605 -0.068 -13.80 + NaHCO3 7.372e-05 7.482e-05 -4.132 -4.126 0.006 31.85 + NaSO4- 2.904e-05 2.486e-05 -4.537 -4.604 -0.067 -13.81 NaHPO4- 5.762e-07 4.929e-07 -6.239 -6.307 -0.068 35.73 - NaF 4.659e-08 4.693e-08 -7.332 -7.329 0.003 6.60 + NaF 4.659e-08 4.694e-08 -7.332 -7.328 0.003 6.60 NaOH 2.445e-20 2.463e-20 -19.612 -19.608 0.003 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -47.425 -47.422 0.003 29.04 P 1.742e-04 - H2PO4- 6.627e-05 5.669e-05 -4.179 -4.247 -0.068 33.65 - HPO4-2 4.857e-05 2.572e-05 -4.314 -4.590 -0.276 7.49 - CaHPO4 2.686e-05 2.706e-05 -4.571 -4.568 0.003 (0) - FeHPO4 1.542e-05 1.553e-05 -4.812 -4.809 0.003 (0) - MgHPO4 6.893e-06 6.944e-06 -5.162 -5.158 0.003 (0) - FeH2PO4+ 5.040e-06 4.311e-06 -5.298 -5.365 -0.068 (0) - CaH2PO4+ 3.227e-06 2.760e-06 -5.491 -5.559 -0.068 (0) - MgH2PO4+ 7.799e-07 6.672e-07 -6.108 -6.176 -0.068 (0) + H2PO4- 6.627e-05 5.669e-05 -4.179 -4.246 -0.068 33.65 + HPO4-2 4.856e-05 2.572e-05 -4.314 -4.590 -0.276 7.49 + CaHPO4 2.687e-05 2.707e-05 -4.571 -4.568 0.003 (0) + FeHPO4 1.542e-05 1.554e-05 -4.812 -4.809 0.003 (0) + MgHPO4 6.895e-06 6.946e-06 -5.161 -5.158 0.003 (0) + FeH2PO4+ 5.040e-06 4.312e-06 -5.298 -5.365 -0.068 (0) + CaH2PO4+ 3.227e-06 2.761e-06 -5.491 -5.559 -0.068 (0) + MgH2PO4+ 7.801e-07 6.673e-07 -6.108 -6.176 -0.068 (0) NaHPO4- 5.762e-07 4.929e-07 -6.239 -6.307 -0.068 35.73 - CaPO4- 4.488e-07 3.839e-07 -6.348 -6.416 -0.068 (0) - MgPO4- 1.149e-07 9.830e-08 -6.940 -7.007 -0.068 (0) + CaPO4- 4.489e-07 3.840e-07 -6.348 -6.416 -0.068 (0) + MgPO4- 1.149e-07 9.832e-08 -6.940 -7.007 -0.068 (0) KHPO4- 1.562e-08 1.336e-08 -7.806 -7.874 -0.068 39.47 H3PO4 8.732e-10 8.796e-10 -9.059 -9.056 0.003 46.45 - PO4-3 3.060e-10 6.836e-11 -9.514 -10.165 -0.651 -21.05 - FeH2PO4+2 1.824e-12 9.767e-13 -11.739 -12.010 -0.271 (0) - FeHPO4+ 3.194e-13 2.725e-13 -12.496 -12.565 -0.069 (0) + PO4-3 3.058e-10 6.836e-11 -9.515 -10.165 -0.651 -21.05 + FeH2PO4+2 1.824e-12 9.768e-13 -11.739 -12.010 -0.271 (0) + FeHPO4+ 3.195e-13 2.725e-13 -12.496 -12.565 -0.069 (0) S(6) 4.645e-04 - SO4-2 3.412e-04 1.801e-04 -3.467 -3.744 -0.277 17.77 - CaSO4 7.209e-05 7.263e-05 -4.142 -4.139 0.003 6.83 - NaSO4- 2.903e-05 2.485e-05 -4.537 -4.605 -0.068 -13.80 - MgSO4 1.548e-05 1.571e-05 -4.810 -4.804 0.006 -14.05 - FeSO4 3.673e-06 3.701e-06 -5.435 -5.432 0.003 37.59 - AmmHSO4- 1.936e-06 1.658e-06 -5.713 -5.780 -0.067 -11.04 - KSO4- 8.119e-07 7.043e-07 -6.090 -6.152 -0.062 12.57 - MnSO4 1.514e-07 1.525e-07 -6.820 -6.817 0.003 30.40 - Mg(SO4)2-2 2.198e-08 1.231e-08 -7.658 -7.910 -0.252 10.16 + SO4-2 3.413e-04 1.802e-04 -3.467 -3.744 -0.277 17.77 + CaSO4 7.214e-05 7.267e-05 -4.142 -4.139 0.003 6.83 + NaSO4- 2.904e-05 2.486e-05 -4.537 -4.604 -0.067 -13.81 + MgSO4 1.549e-05 1.572e-05 -4.810 -4.803 0.006 -14.05 + FeSO4 3.675e-06 3.703e-06 -5.435 -5.432 0.003 37.59 + AmmHSO4- 1.828e-06 1.566e-06 -5.738 -5.805 -0.067 -11.05 + KSO4- 8.122e-07 7.046e-07 -6.090 -6.152 -0.062 12.57 + MnSO4 1.515e-07 1.526e-07 -6.820 -6.816 0.003 30.40 + Mg(SO4)2-2 2.200e-08 1.232e-08 -7.658 -7.909 -0.252 10.15 HSO4- 1.941e-09 1.649e-09 -8.712 -8.783 -0.071 39.11 - CaHSO4+ 5.916e-11 5.026e-11 -10.228 -10.299 -0.071 (0) - FeHSO4+ 3.541e-12 3.007e-12 -11.451 -11.522 -0.071 (0) - FeSO4+ 1.066e-13 9.089e-14 -12.972 -13.041 -0.069 (0) - Fe(SO4)2- 3.978e-16 3.379e-16 -15.400 -15.471 -0.071 (0) - FeHSO4+2 6.122e-20 3.187e-20 -19.213 -19.497 -0.284 (0) + CaHSO4+ 5.920e-11 5.029e-11 -10.228 -10.299 -0.071 (0) + FeHSO4+ 3.542e-12 3.009e-12 -11.451 -11.522 -0.071 (0) + FeSO4+ 1.066e-13 9.094e-14 -12.972 -13.041 -0.069 (0) + Fe(SO4)2- 3.982e-16 3.382e-16 -15.400 -15.471 -0.071 (0) + FeHSO4+2 6.123e-20 3.189e-20 -19.213 -19.496 -0.283 (0) Si 5.710e-04 - H4SiO4 5.705e-04 5.748e-04 -3.244 -3.241 0.003 53.56 - H3SiO4- 4.620e-07 3.911e-07 -6.335 -6.408 -0.072 27.55 + H4SiO4 5.705e-04 5.747e-04 -3.244 -3.241 0.003 53.56 + H3SiO4- 4.619e-07 3.911e-07 -6.335 -6.408 -0.072 27.55 H2SiO4-2 1.442e-13 7.722e-14 -12.841 -13.112 -0.271 (0) - SiF6-2 5.331e-31 2.822e-31 -30.273 -30.549 -0.276 41.77 + SiF6-2 5.331e-31 2.823e-31 -30.273 -30.549 -0.276 41.77 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(283 K, 1 atm) - Amm(g) -7.90 -5.79 2.11 Amm + Amm(g) -7.92 -5.81 2.11 Amm Anhydrite -2.21 -6.34 -4.13 CaSO4 Aragonite 0.21 -8.05 -8.26 CaCO3 Arcanite -8.80 -10.89 -2.10 K2SO4 @@ -3865,7 +3865,7 @@ Initial solution 15. Elements Molality Moles Alkalinity 1.880e-02 1.880e-02 - Amm 9.074e-04 9.074e-04 + Amm 8.567e-04 8.567e-04 Ca 5.529e-03 5.529e-03 Cl 1.781e-02 1.781e-02 F 1.139e-05 1.139e-05 @@ -3884,20 +3884,20 @@ Initial solution 15. pH = 7.000 pe = 4.000 - Specific Conductance (µS/cm, 11°C) = 2577 + Specific Conductance (µS/cm, 11°C) = 2575 Density (g/cm³) = 1.00176 Volume (L) = 1.00112 Viscosity (mPa s) = 1.30368 Activity of water = 0.999 - Ionic strength (mol/kgw) = 4.484e-02 + Ionic strength (mol/kgw) = 4.482e-02 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 2.296e-02 Total CO2 (mol/kg) = 2.296e-02 Temperature (°C) = 10.60 - Electrical balance (eq) = 1.358e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.82 + Electrical balance (eq) = 1.307e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.75 Iterations = 10 (157 overall) - Total H = 1.110343e+02 + Total H = 1.110342e+02 Total O = 5.557504e+01 ---------------------------------Redox couples--------------------------------- @@ -3914,179 +3914,179 @@ Initial solution 15. H+ 1.162e-07 1.000e-07 -6.935 -7.000 -0.065 0.00 OH- 3.768e-08 3.098e-08 -7.424 -7.509 -0.085 -4.76 H2O 5.551e+01 9.988e-01 1.744 -0.001 0.000 18.02 -Amm 9.074e-04 - AmmH+ 9.053e-04 7.358e-04 -3.043 -3.133 -0.090 17.31 - Amm 1.422e-06 1.437e-06 -5.847 -5.842 0.004 23.56 - AmmHSO4- 7.276e-07 6.104e-07 -6.138 -6.214 -0.076 -9.53 +Amm 8.567e-04 + AmmH+ 8.547e-04 6.948e-04 -3.068 -3.158 -0.090 17.31 + Amm 1.343e-06 1.357e-06 -5.872 -5.867 0.004 23.56 + AmmHSO4- 6.871e-07 5.765e-07 -6.163 -6.239 -0.076 -9.53 C(4) 2.296e-02 HCO3- 1.804e-02 1.512e-02 -1.744 -1.821 -0.077 23.15 CO2 4.311e-03 4.340e-03 -2.365 -2.362 0.003 33.69 - MgHCO3+ 1.897e-04 1.568e-04 -3.722 -3.805 -0.083 5.05 + MgHCO3+ 1.897e-04 1.569e-04 -3.722 -3.805 -0.083 5.05 NaHCO3 1.490e-04 1.521e-04 -3.827 -3.818 0.009 31.85 FeHCO3+ 1.243e-04 1.033e-04 -3.906 -3.986 -0.080 (0) - CaHCO3+ 9.381e-05 7.901e-05 -4.028 -4.102 -0.075 122.04 - CaCO3 1.794e-05 1.812e-05 -4.746 -4.742 0.004 -14.65 + CaHCO3+ 9.383e-05 7.902e-05 -4.028 -4.102 -0.075 122.04 + CaCO3 1.794e-05 1.813e-05 -4.746 -4.742 0.004 -14.65 CO3-2 1.015e-05 5.001e-06 -4.994 -5.301 -0.307 -5.46 - MnHCO3+ 8.664e-06 7.232e-06 -5.062 -5.141 -0.078 (0) - FeCO3 8.112e-06 8.196e-06 -5.091 -5.086 0.004 (0) - MgCO3 3.498e-06 3.535e-06 -5.456 -5.452 0.004 -17.07 + MnHCO3+ 8.664e-06 7.233e-06 -5.062 -5.141 -0.078 (0) + FeCO3 8.113e-06 8.197e-06 -5.091 -5.086 0.004 (0) + MgCO3 3.499e-06 3.535e-06 -5.456 -5.452 0.004 -17.07 KHCO3 2.947e-06 2.950e-06 -5.531 -5.530 0.000 40.92 MnCO3 2.111e-06 2.133e-06 -5.676 -5.671 0.004 (0) (CO2)2 2.041e-07 2.062e-07 -6.690 -6.686 0.004 67.39 Ca 5.529e-03 Ca+2 5.348e-03 2.642e-03 -2.272 -2.578 -0.306 -17.99 - CaHCO3+ 9.381e-05 7.901e-05 -4.028 -4.102 -0.075 122.04 - CaSO4 3.898e-05 3.939e-05 -4.409 -4.405 0.004 6.82 - CaHPO4 2.678e-05 2.706e-05 -4.572 -4.568 0.004 (0) - CaCO3 1.794e-05 1.812e-05 -4.746 -4.742 0.004 -14.65 - CaH2PO4+ 2.620e-06 2.195e-06 -5.582 -5.659 -0.077 (0) - CaPO4- 5.746e-07 4.814e-07 -6.241 -6.318 -0.077 (0) + CaHCO3+ 9.383e-05 7.902e-05 -4.028 -4.102 -0.075 122.04 + CaSO4 3.900e-05 3.940e-05 -4.409 -4.404 0.004 6.82 + CaHPO4 2.679e-05 2.707e-05 -4.572 -4.568 0.004 (0) + CaCO3 1.794e-05 1.813e-05 -4.746 -4.742 0.004 -14.65 + CaH2PO4+ 2.620e-06 2.196e-06 -5.582 -5.658 -0.077 (0) + CaPO4- 5.746e-07 4.815e-07 -6.241 -6.317 -0.077 (0) CaOH+ 5.269e-09 4.379e-09 -8.278 -8.359 -0.080 (0) - CaHSO4+ 2.600e-11 2.160e-11 -10.585 -10.665 -0.080 (0) + CaHSO4+ 2.600e-11 2.161e-11 -10.585 -10.665 -0.080 (0) Cl 1.781e-02 Cl- 1.781e-02 1.469e-02 -1.749 -1.833 -0.084 17.56 FeCl+ 1.667e-06 1.385e-06 -5.778 -5.858 -0.080 (0) - MnCl+ 3.848e-07 3.212e-07 -6.415 -6.493 -0.078 -7.76 + MnCl+ 3.849e-07 3.213e-07 -6.415 -6.493 -0.078 -7.76 MnCl2 2.039e-09 2.060e-09 -8.691 -8.686 0.004 108.07 - HCl 5.295e-10 5.533e-10 -9.276 -9.257 0.019 (0) - MnCl3- 9.982e-12 8.333e-12 -11.001 -11.079 -0.078 44.07 - FeCl+2 1.610e-14 7.819e-15 -13.793 -14.107 -0.314 (0) - FeCl2+ 9.928e-16 8.288e-16 -15.003 -15.082 -0.078 (0) - FeCl3 1.205e-18 1.217e-18 -17.919 -17.915 0.004 (0) + HCl 5.296e-10 5.533e-10 -9.276 -9.257 0.019 (0) + MnCl3- 9.984e-12 8.334e-12 -11.001 -11.079 -0.078 44.07 + FeCl+2 1.610e-14 7.820e-15 -13.793 -14.107 -0.314 (0) + FeCl2+ 9.930e-16 8.289e-16 -15.003 -15.081 -0.078 (0) + FeCl3 1.205e-18 1.218e-18 -17.919 -17.914 0.004 (0) F 1.139e-05 F- 1.080e-05 8.877e-06 -4.967 -5.052 -0.085 -1.51 - MgF+ 4.960e-07 4.120e-07 -6.305 -6.385 -0.080 -10.50 - NaF 8.977e-08 9.070e-08 -7.047 -7.042 0.004 6.59 - FeF+ 7.298e-09 6.065e-09 -8.137 -8.217 -0.080 (0) + MgF+ 4.960e-07 4.121e-07 -6.305 -6.385 -0.080 -10.50 + NaF 8.977e-08 9.071e-08 -7.047 -7.042 0.004 6.59 + FeF+ 7.299e-09 6.066e-09 -8.137 -8.217 -0.080 (0) HF 1.025e-09 1.036e-09 -8.989 -8.985 0.004 11.68 MnF+ 3.950e-10 3.297e-10 -9.403 -9.482 -0.078 (0) - FeF+2 6.547e-13 3.179e-13 -12.184 -12.498 -0.314 (0) - FeF2+ 1.124e-13 9.386e-14 -12.949 -13.028 -0.078 (0) - HF2- 3.695e-14 3.071e-14 -13.432 -13.513 -0.080 21.29 - FeF3 1.241e-15 1.254e-15 -14.906 -14.902 0.004 (0) - SiF6-2 3.292e-31 1.598e-31 -30.483 -30.796 -0.314 41.85 + FeF+2 6.547e-13 3.180e-13 -12.184 -12.498 -0.314 (0) + FeF2+ 1.124e-13 9.387e-14 -12.949 -13.027 -0.078 (0) + HF2- 3.696e-14 3.071e-14 -13.432 -13.513 -0.080 21.29 + FeF3 1.242e-15 1.255e-15 -14.906 -14.901 0.004 (0) + SiF6-2 3.292e-31 1.599e-31 -30.483 -30.796 -0.314 41.85 Fe(2) 2.793e-04 - Fe+2 1.358e-04 6.832e-05 -3.867 -4.165 -0.298 -22.83 + Fe+2 1.358e-04 6.833e-05 -3.867 -4.165 -0.298 -22.83 FeHCO3+ 1.243e-04 1.033e-04 -3.906 -3.986 -0.080 (0) - FeCO3 8.112e-06 8.196e-06 -5.091 -5.086 0.004 (0) - FeHPO4 6.673e-06 6.742e-06 -5.176 -5.171 0.004 (0) - FeH2PO4+ 1.776e-06 1.488e-06 -5.751 -5.827 -0.077 (0) + FeCO3 8.113e-06 8.197e-06 -5.091 -5.086 0.004 (0) + FeHPO4 6.674e-06 6.743e-06 -5.176 -5.171 0.004 (0) + FeH2PO4+ 1.776e-06 1.488e-06 -5.750 -5.827 -0.077 (0) FeCl+ 1.667e-06 1.385e-06 -5.778 -5.858 -0.080 (0) - FeSO4 8.565e-07 8.654e-07 -6.067 -6.063 0.004 37.92 + FeSO4 8.567e-07 8.656e-07 -6.067 -6.063 0.004 37.92 FeOH+ 8.346e-08 6.967e-08 -7.079 -7.157 -0.078 (0) - FeF+ 7.298e-09 6.065e-09 -8.137 -8.217 -0.080 (0) + FeF+ 7.299e-09 6.066e-09 -8.137 -8.217 -0.080 (0) Fe(OH)2 1.572e-12 1.588e-12 -11.804 -11.799 0.004 (0) - FeHSO4+ 6.724e-13 5.588e-13 -12.172 -12.253 -0.080 (0) + FeHSO4+ 6.725e-13 5.589e-13 -12.172 -12.253 -0.080 (0) Fe(OH)3- 6.086e-16 5.080e-16 -15.216 -15.294 -0.078 (0) Fe(3) 2.607e-06 Fe(OH)2+ 1.676e-06 1.404e-06 -5.776 -5.853 -0.077 (0) Fe(OH)3 9.245e-07 9.341e-07 -6.034 -6.030 0.004 (0) - Fe(OH)4- 5.528e-09 4.632e-09 -8.257 -8.334 -0.077 (0) - FeOH+2 1.552e-09 7.535e-10 -8.809 -9.123 -0.314 (0) + Fe(OH)4- 5.529e-09 4.632e-09 -8.257 -8.334 -0.077 (0) + FeOH+2 1.552e-09 7.536e-10 -8.809 -9.123 -0.314 (0) FeH2PO4+2 6.760e-13 3.331e-13 -12.170 -12.477 -0.307 (0) - FeF+2 6.547e-13 3.179e-13 -12.184 -12.498 -0.314 (0) - FeHPO4+ 1.390e-13 1.160e-13 -12.857 -12.936 -0.078 (0) - FeF2+ 1.124e-13 9.386e-14 -12.949 -13.028 -0.078 (0) - Fe+3 1.097e-13 2.848e-14 -12.960 -13.546 -0.586 (0) - FeSO4+ 2.513e-14 2.098e-14 -13.600 -13.678 -0.078 (0) - FeCl+2 1.610e-14 7.819e-15 -13.793 -14.107 -0.314 (0) - FeF3 1.241e-15 1.254e-15 -14.906 -14.902 0.004 (0) - FeCl2+ 9.928e-16 8.288e-16 -15.003 -15.082 -0.078 (0) - Fe2(OH)2+4 5.518e-16 2.856e-17 -15.258 -16.544 -1.286 (0) - Fe(SO4)2- 4.890e-17 4.064e-17 -16.311 -16.391 -0.080 (0) - Fe3(OH)4+5 3.458e-18 3.384e-20 -17.461 -19.471 -2.009 (0) - FeCl3 1.205e-18 1.217e-18 -17.919 -17.915 0.004 (0) - FeHSO4+2 1.226e-20 5.850e-21 -19.911 -20.233 -0.322 (0) + FeF+2 6.547e-13 3.180e-13 -12.184 -12.498 -0.314 (0) + FeHPO4+ 1.390e-13 1.160e-13 -12.857 -12.935 -0.078 (0) + FeF2+ 1.124e-13 9.387e-14 -12.949 -13.027 -0.078 (0) + Fe+3 1.097e-13 2.848e-14 -12.960 -13.545 -0.585 (0) + FeSO4+ 2.514e-14 2.099e-14 -13.600 -13.678 -0.078 (0) + FeCl+2 1.610e-14 7.820e-15 -13.793 -14.107 -0.314 (0) + FeF3 1.242e-15 1.255e-15 -14.906 -14.901 0.004 (0) + FeCl2+ 9.930e-16 8.289e-16 -15.003 -15.081 -0.078 (0) + Fe2(OH)2+4 5.516e-16 2.856e-17 -15.258 -16.544 -1.286 (0) + Fe(SO4)2- 4.893e-17 4.066e-17 -16.310 -16.391 -0.080 (0) + Fe3(OH)4+5 3.456e-18 3.385e-20 -17.461 -19.470 -2.009 (0) + FeCl3 1.205e-18 1.218e-18 -17.919 -17.914 0.004 (0) + FeHSO4+2 1.227e-20 5.852e-21 -19.911 -20.233 -0.321 (0) H(0) 1.629e-25 H2 8.146e-26 8.231e-26 -25.089 -25.085 0.004 28.62 K 6.821e-04 - K+ 6.782e-04 5.585e-04 -3.169 -3.253 -0.084 8.56 + K+ 6.782e-04 5.586e-04 -3.169 -3.253 -0.084 8.56 KHCO3 2.947e-06 2.950e-06 -5.531 -5.530 0.000 40.92 - KSO4- 9.008e-07 7.697e-07 -6.045 -6.114 -0.068 12.54 + KSO4- 9.010e-07 7.699e-07 -6.045 -6.114 -0.068 12.54 KHPO4- 3.222e-08 2.700e-08 -7.492 -7.569 -0.077 39.53 Mg 2.054e-03 - Mg+2 1.831e-03 9.241e-04 -2.737 -3.034 -0.297 -20.84 - MgHCO3+ 1.897e-04 1.568e-04 -3.722 -3.805 -0.083 5.05 - MgSO4 1.533e-05 1.565e-05 -4.814 -4.805 0.009 -14.16 + Mg+2 1.831e-03 9.242e-04 -2.737 -3.034 -0.297 -20.84 + MgHCO3+ 1.897e-04 1.569e-04 -3.722 -3.805 -0.083 5.05 + MgSO4 1.534e-05 1.566e-05 -4.814 -4.805 0.009 -14.16 MgHPO4 1.267e-05 1.280e-05 -4.897 -4.893 0.004 (0) - MgCO3 3.498e-06 3.535e-06 -5.456 -5.452 0.004 -17.07 - MgH2PO4+ 1.167e-06 9.779e-07 -5.933 -6.010 -0.077 (0) - MgF+ 4.960e-07 4.120e-07 -6.305 -6.385 -0.080 -10.50 - MgPO4- 2.711e-07 2.272e-07 -6.567 -6.644 -0.077 (0) - Mg(SO4)2-2 1.230e-08 6.419e-09 -7.910 -8.192 -0.282 12.01 - MgOH+ 1.011e-08 8.547e-09 -7.995 -8.068 -0.073 (0) + MgCO3 3.499e-06 3.535e-06 -5.456 -5.452 0.004 -17.07 + MgH2PO4+ 1.167e-06 9.781e-07 -5.933 -6.010 -0.077 (0) + MgF+ 4.960e-07 4.121e-07 -6.305 -6.385 -0.080 -10.50 + MgPO4- 2.712e-07 2.272e-07 -6.567 -6.644 -0.077 (0) + Mg(SO4)2-2 1.231e-08 6.423e-09 -7.910 -8.192 -0.282 12.01 + MgOH+ 1.011e-08 8.548e-09 -7.995 -8.068 -0.073 (0) Mn(2) 2.190e-05 Mn+2 1.067e-05 5.369e-06 -4.972 -5.270 -0.298 -19.27 - MnHCO3+ 8.664e-06 7.232e-06 -5.062 -5.141 -0.078 (0) + MnHCO3+ 8.664e-06 7.233e-06 -5.062 -5.141 -0.078 (0) MnCO3 2.111e-06 2.133e-06 -5.676 -5.671 0.004 (0) - MnCl+ 3.848e-07 3.212e-07 -6.415 -6.493 -0.078 -7.76 - MnSO4 6.650e-08 6.719e-08 -7.177 -7.173 0.004 30.54 + MnCl+ 3.849e-07 3.213e-07 -6.415 -6.493 -0.078 -7.76 + MnSO4 6.652e-08 6.721e-08 -7.177 -7.173 0.004 30.54 MnCl2 2.039e-09 2.060e-09 -8.691 -8.686 0.004 108.07 MnOH+ 4.810e-10 4.015e-10 -9.318 -9.396 -0.078 (0) MnF+ 3.950e-10 3.297e-10 -9.403 -9.482 -0.078 (0) - MnCl3- 9.982e-12 8.333e-12 -11.001 -11.079 -0.078 44.07 - Mn(NO3)2 2.116e-13 2.138e-13 -12.674 -12.670 0.004 45.75 - Mn(OH)3- 1.016e-19 8.477e-20 -18.993 -19.072 -0.078 (0) -Mn(3) 7.011e-28 - Mn+3 7.011e-28 1.820e-28 -27.154 -27.740 -0.586 (0) + MnCl3- 9.984e-12 8.334e-12 -11.001 -11.079 -0.078 44.07 + Mn(NO3)2 2.117e-13 2.138e-13 -12.674 -12.670 0.004 45.75 + Mn(OH)3- 1.016e-19 8.478e-20 -18.993 -19.072 -0.078 (0) +Mn(3) 7.009e-28 + Mn+3 7.009e-28 1.820e-28 -27.154 -27.740 -0.585 (0) N(3) 8.855e-06 NO2- 8.855e-06 7.241e-06 -5.053 -5.140 -0.087 24.10 N(5) 1.203e-04 NO3- 1.203e-04 9.834e-05 -3.920 -4.007 -0.087 27.90 - Mn(NO3)2 2.116e-13 2.138e-13 -12.674 -12.670 0.004 45.75 + Mn(NO3)2 2.117e-13 2.138e-13 -12.674 -12.670 0.004 45.75 Na 2.146e-02 Na+ 2.128e-02 1.776e-02 -1.672 -1.751 -0.079 -2.16 NaHCO3 1.490e-04 1.521e-04 -3.827 -3.818 0.009 31.85 - NaSO4- 2.784e-05 2.335e-05 -4.555 -4.632 -0.076 -12.30 - NaHPO4- 1.024e-06 8.582e-07 -5.990 -6.066 -0.077 36.48 - NaF 8.977e-08 9.070e-08 -7.047 -7.042 0.004 6.59 - NaOH 5.445e-20 5.501e-20 -19.264 -19.260 0.004 (0) + NaSO4- 2.785e-05 2.335e-05 -4.555 -4.632 -0.076 -12.30 + NaHPO4- 1.024e-06 8.582e-07 -5.990 -6.066 -0.077 36.47 + NaF 8.977e-08 9.071e-08 -7.047 -7.042 0.004 6.59 + NaOH 5.445e-20 5.502e-20 -19.264 -19.260 0.004 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -47.099 -47.095 0.004 29.02 P 1.565e-04 H2PO4- 5.187e-05 4.346e-05 -4.285 -4.362 -0.077 33.70 - HPO4-2 5.105e-05 2.479e-05 -4.292 -4.606 -0.314 7.60 - CaHPO4 2.678e-05 2.706e-05 -4.572 -4.568 0.004 (0) + HPO4-2 5.104e-05 2.479e-05 -4.292 -4.606 -0.314 7.60 + CaHPO4 2.679e-05 2.707e-05 -4.572 -4.568 0.004 (0) MgHPO4 1.267e-05 1.280e-05 -4.897 -4.893 0.004 (0) - FeHPO4 6.673e-06 6.742e-06 -5.176 -5.171 0.004 (0) - CaH2PO4+ 2.620e-06 2.195e-06 -5.582 -5.659 -0.077 (0) - FeH2PO4+ 1.776e-06 1.488e-06 -5.751 -5.827 -0.077 (0) - MgH2PO4+ 1.167e-06 9.779e-07 -5.933 -6.010 -0.077 (0) - NaHPO4- 1.024e-06 8.582e-07 -5.990 -6.066 -0.077 36.48 - CaPO4- 5.746e-07 4.814e-07 -6.241 -6.318 -0.077 (0) - MgPO4- 2.711e-07 2.272e-07 -6.567 -6.644 -0.077 (0) + FeHPO4 6.674e-06 6.743e-06 -5.176 -5.171 0.004 (0) + CaH2PO4+ 2.620e-06 2.196e-06 -5.582 -5.658 -0.077 (0) + FeH2PO4+ 1.776e-06 1.488e-06 -5.750 -5.827 -0.077 (0) + MgH2PO4+ 1.167e-06 9.781e-07 -5.933 -6.010 -0.077 (0) + NaHPO4- 1.024e-06 8.582e-07 -5.990 -6.066 -0.077 36.47 + CaPO4- 5.746e-07 4.815e-07 -6.241 -6.317 -0.077 (0) + MgPO4- 2.712e-07 2.272e-07 -6.567 -6.644 -0.077 (0) KHPO4- 3.222e-08 2.700e-08 -7.492 -7.569 -0.077 39.53 - H3PO4 5.287e-10 5.342e-10 -9.277 -9.272 0.004 46.43 - PO4-3 4.582e-10 8.259e-11 -9.339 -10.083 -0.744 -20.80 + H3PO4 5.288e-10 5.342e-10 -9.277 -9.272 0.004 46.43 + PO4-3 4.580e-10 8.259e-11 -9.339 -10.083 -0.744 -20.80 FeH2PO4+2 6.760e-13 3.331e-13 -12.170 -12.477 -0.307 (0) - FeHPO4+ 1.390e-13 1.160e-13 -12.857 -12.936 -0.078 (0) + FeHPO4+ 1.390e-13 1.160e-13 -12.857 -12.935 -0.078 (0) S(6) 2.790e-04 - SO4-2 1.942e-04 9.393e-05 -3.712 -4.027 -0.316 18.71 - CaSO4 3.898e-05 3.939e-05 -4.409 -4.405 0.004 6.82 - NaSO4- 2.784e-05 2.335e-05 -4.555 -4.632 -0.076 -12.30 - MgSO4 1.533e-05 1.565e-05 -4.814 -4.805 0.009 -14.16 - KSO4- 9.008e-07 7.697e-07 -6.045 -6.114 -0.068 12.54 - FeSO4 8.565e-07 8.654e-07 -6.067 -6.063 0.004 37.92 - AmmHSO4- 7.276e-07 6.104e-07 -6.138 -6.214 -0.076 -9.53 - MnSO4 6.650e-08 6.719e-08 -7.177 -7.173 0.004 30.54 - Mg(SO4)2-2 1.230e-08 6.419e-09 -7.910 -8.192 -0.282 12.01 - HSO4- 8.185e-10 6.802e-10 -9.087 -9.167 -0.080 39.11 - CaHSO4+ 2.600e-11 2.160e-11 -10.585 -10.665 -0.080 (0) - FeHSO4+ 6.724e-13 5.588e-13 -12.172 -12.253 -0.080 (0) - FeSO4+ 2.513e-14 2.098e-14 -13.600 -13.678 -0.078 (0) - Fe(SO4)2- 4.890e-17 4.064e-17 -16.311 -16.391 -0.080 (0) - FeHSO4+2 1.226e-20 5.850e-21 -19.911 -20.233 -0.322 (0) + SO4-2 1.942e-04 9.395e-05 -3.712 -4.027 -0.315 18.71 + CaSO4 3.900e-05 3.940e-05 -4.409 -4.404 0.004 6.82 + NaSO4- 2.785e-05 2.335e-05 -4.555 -4.632 -0.076 -12.30 + MgSO4 1.534e-05 1.566e-05 -4.814 -4.805 0.009 -14.16 + KSO4- 9.010e-07 7.699e-07 -6.045 -6.114 -0.068 12.54 + FeSO4 8.567e-07 8.656e-07 -6.067 -6.063 0.004 37.92 + AmmHSO4- 6.871e-07 5.765e-07 -6.163 -6.239 -0.076 -9.53 + MnSO4 6.652e-08 6.721e-08 -7.177 -7.173 0.004 30.54 + Mg(SO4)2-2 1.231e-08 6.423e-09 -7.910 -8.192 -0.282 12.01 + HSO4- 8.187e-10 6.804e-10 -9.087 -9.167 -0.080 39.11 + CaHSO4+ 2.600e-11 2.161e-11 -10.585 -10.665 -0.080 (0) + FeHSO4+ 6.725e-13 5.589e-13 -12.172 -12.253 -0.080 (0) + FeSO4+ 2.514e-14 2.099e-14 -13.600 -13.678 -0.078 (0) + Fe(SO4)2- 4.893e-17 4.066e-17 -16.310 -16.391 -0.080 (0) + FeHSO4+2 1.227e-20 5.852e-21 -19.911 -20.233 -0.321 (0) Si 5.285e-04 H4SiO4 5.280e-04 5.335e-04 -3.277 -3.273 0.004 53.59 H3SiO4- 5.482e-07 4.532e-07 -6.261 -6.344 -0.083 27.57 H2SiO4-2 2.251e-13 1.109e-13 -12.648 -12.955 -0.307 (0) - SiF6-2 3.292e-31 1.598e-31 -30.483 -30.796 -0.314 41.85 + SiF6-2 3.292e-31 1.599e-31 -30.483 -30.796 -0.314 41.85 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(283 K, 1 atm) - Amm(g) -7.96 -5.84 2.11 Amm + Amm(g) -7.98 -5.87 2.11 Amm Anhydrite -2.48 -6.61 -4.13 CaSO4 Aragonite 0.38 -7.88 -8.26 CaCO3 Arcanite -8.43 -10.53 -2.10 K2SO4 @@ -4117,7 +4117,7 @@ Si 5.285e-04 Pyrolusite -13.07 30.73 43.80 MnO2:H2O Quartz 0.93 -3.27 -4.20 SiO2 Rhodochrosite 0.51 -10.57 -11.08 MnCO3 - Sepiolite -4.05 12.11 16.16 Mg2Si3O7.5OH:3H2O + Sepiolite -4.04 12.11 16.16 Mg2Si3O7.5OH:3H2O Sepiolite(d) -6.55 12.11 18.66 Mg2Si3O7.5OH:3H2O Siderite 1.33 -9.47 -10.80 FeCO3 SiO2(a) -0.44 -3.27 -2.84 SiO2 @@ -4140,7 +4140,7 @@ Initial solution 16. Elements Molality Moles Alkalinity 2.232e-02 2.232e-02 - Amm 9.867e-04 9.867e-04 + Amm 9.315e-04 9.315e-04 Ca 7.211e-03 7.211e-03 Cl 2.833e-02 2.833e-02 F 8.863e-06 8.863e-06 @@ -4158,20 +4158,20 @@ Initial solution 16. pH = 6.900 pe = 4.000 - Specific Conductance (µS/cm, 11°C) = 3431 + Specific Conductance (µS/cm, 11°C) = 3428 Density (g/cm³) = 1.00236 - Volume (L) = 1.00141 + Volume (L) = 1.00140 Viscosity (mPa s) = 1.30887 Activity of water = 0.998 - Ionic strength (mol/kgw) = 5.919e-02 + Ionic strength (mol/kgw) = 5.916e-02 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 2.847e-02 Total CO2 (mol/kg) = 2.847e-02 Temperature (°C) = 10.60 - Electrical balance (eq) = -1.733e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -1.76 + Electrical balance (eq) = -1.788e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -1.81 Iterations = 11 (168 overall) - Total H = 1.110379e+02 + Total H = 1.110378e+02 Total O = 5.558894e+01 ----------------------------Distribution of species---------------------------- @@ -4182,177 +4182,177 @@ Initial solution 16. H+ 1.482e-07 1.259e-07 -6.829 -6.900 -0.071 0.00 OH- 3.061e-08 2.460e-08 -7.514 -7.609 -0.095 -4.72 H2O 5.551e+01 9.984e-01 1.744 -0.001 0.000 18.02 -Amm 9.867e-04 - AmmH+ 9.850e-04 7.803e-04 -3.007 -3.108 -0.101 17.35 - Amm 1.194e-06 1.211e-06 -5.923 -5.917 0.006 23.56 - AmmHSO4- 5.010e-07 4.123e-07 -6.300 -6.385 -0.085 -8.02 +Amm 9.315e-04 + AmmH+ 9.299e-04 7.367e-04 -3.032 -3.133 -0.101 17.35 + Amm 1.128e-06 1.143e-06 -5.948 -5.942 0.006 23.56 + AmmHSO4- 4.731e-07 3.894e-07 -6.325 -6.410 -0.085 -8.02 C(4) 2.847e-02 HCO3- 2.134e-02 1.755e-02 -1.671 -1.756 -0.085 23.20 - CO2 6.289e-03 6.346e-03 -2.201 -2.197 0.004 33.69 - MgHCO3+ 2.946e-04 2.383e-04 -3.531 -3.623 -0.092 5.06 - NaHCO3 2.105e-04 2.163e-04 -3.677 -3.665 0.012 31.85 + CO2 6.290e-03 6.346e-03 -2.201 -2.197 0.004 33.69 + MgHCO3+ 2.946e-04 2.384e-04 -3.531 -3.623 -0.092 5.06 + NaHCO3 2.105e-04 2.164e-04 -3.677 -3.665 0.012 31.85 FeHCO3+ 1.403e-04 1.144e-04 -3.853 -3.942 -0.089 (0) CaHCO3+ 1.349e-04 1.117e-04 -3.870 -3.952 -0.082 122.05 - CaCO3 2.007e-05 2.035e-05 -4.697 -4.691 0.006 -14.65 - MnHCO3+ 1.133e-05 9.281e-06 -4.946 -5.032 -0.087 (0) + CaCO3 2.008e-05 2.035e-05 -4.697 -4.691 0.006 -14.65 + MnHCO3+ 1.134e-05 9.282e-06 -4.946 -5.032 -0.087 (0) CO3-2 1.008e-05 4.612e-06 -4.997 -5.336 -0.339 -5.33 - FeCO3 7.115e-06 7.212e-06 -5.148 -5.142 0.006 (0) - KHCO3 4.291e-06 4.296e-06 -5.367 -5.367 0.001 40.92 - MgCO3 4.209e-06 4.267e-06 -5.376 -5.370 0.006 -17.07 - MnCO3 2.144e-06 2.174e-06 -5.669 -5.663 0.006 (0) - (CO2)2 4.349e-07 4.409e-07 -6.362 -6.356 0.006 67.39 + FeCO3 7.115e-06 7.213e-06 -5.148 -5.142 0.006 (0) + KHCO3 4.291e-06 4.297e-06 -5.367 -5.367 0.001 40.92 + MgCO3 4.210e-06 4.268e-06 -5.376 -5.370 0.006 -17.07 + MnCO3 2.145e-06 2.174e-06 -5.669 -5.663 0.006 (0) + (CO2)2 4.350e-07 4.409e-07 -6.362 -6.356 0.006 67.39 Ca 7.211e-03 Ca+2 6.993e-03 3.216e-03 -2.155 -2.493 -0.337 -17.93 CaHCO3+ 1.349e-04 1.117e-04 -3.870 -3.952 -0.082 122.05 - CaSO4 3.013e-05 3.055e-05 -4.521 -4.515 0.006 6.82 - CaHPO4 2.802e-05 2.840e-05 -4.553 -4.547 0.006 (0) - CaCO3 2.007e-05 2.035e-05 -4.697 -4.691 0.006 -14.65 - CaH2PO4+ 3.527e-06 2.901e-06 -5.453 -5.538 -0.085 (0) - CaPO4- 4.879e-07 4.013e-07 -6.312 -6.396 -0.085 (0) - CaOH+ 5.191e-09 4.232e-09 -8.285 -8.373 -0.089 (0) - CaHSO4+ 2.587e-11 2.109e-11 -10.587 -10.676 -0.089 (0) + CaSO4 3.014e-05 3.056e-05 -4.521 -4.515 0.006 6.82 + CaHPO4 2.802e-05 2.841e-05 -4.552 -4.547 0.006 (0) + CaCO3 2.008e-05 2.035e-05 -4.697 -4.691 0.006 -14.65 + CaH2PO4+ 3.527e-06 2.901e-06 -5.453 -5.537 -0.085 (0) + CaPO4- 4.880e-07 4.014e-07 -6.312 -6.396 -0.085 (0) + CaOH+ 5.191e-09 4.233e-09 -8.285 -8.373 -0.089 (0) + CaHSO4+ 2.588e-11 2.110e-11 -10.587 -10.676 -0.089 (0) Cl 2.833e-02 Cl- 2.832e-02 2.286e-02 -1.548 -1.641 -0.093 17.59 FeCl+ 2.523e-06 2.057e-06 -5.598 -5.687 -0.089 (0) - MnCl+ 6.749e-07 5.526e-07 -6.171 -6.258 -0.087 -7.75 - MnCl2 5.439e-09 5.514e-09 -8.264 -8.259 0.006 108.07 + MnCl+ 6.749e-07 5.527e-07 -6.171 -6.258 -0.087 -7.75 + MnCl2 5.440e-09 5.515e-09 -8.264 -8.258 0.006 108.07 HCl 1.023e-09 1.084e-09 -8.990 -8.965 0.025 (0) - MnCl3- 4.239e-11 3.472e-11 -10.373 -10.459 -0.087 44.13 - FeCl+2 2.583e-14 1.161e-14 -13.588 -13.935 -0.347 (0) - FeCl2+ 2.339e-15 1.915e-15 -14.631 -14.718 -0.087 (0) - FeCl3 4.319e-18 4.378e-18 -17.365 -17.359 0.006 (0) + MnCl3- 4.240e-11 3.472e-11 -10.373 -10.459 -0.087 44.13 + FeCl+2 2.582e-14 1.161e-14 -13.588 -13.935 -0.347 (0) + FeCl2+ 2.339e-15 1.916e-15 -14.631 -14.718 -0.087 (0) + FeCl3 4.320e-18 4.379e-18 -17.365 -17.359 0.006 (0) F 8.863e-06 - F- 8.278e-06 6.653e-06 -5.082 -5.177 -0.095 -1.48 - MgF+ 4.966e-07 4.043e-07 -6.304 -6.393 -0.089 -10.49 - NaF 8.217e-08 8.330e-08 -7.085 -7.079 0.006 6.59 - FeF+ 5.320e-09 4.338e-09 -8.274 -8.363 -0.089 (0) - HF 9.640e-10 9.772e-10 -9.016 -9.010 0.006 11.68 + F- 8.278e-06 6.654e-06 -5.082 -5.177 -0.095 -1.48 + MgF+ 4.967e-07 4.043e-07 -6.304 -6.393 -0.089 -10.49 + NaF 8.218e-08 8.331e-08 -7.085 -7.079 0.006 6.59 + FeF+ 5.321e-09 4.338e-09 -8.274 -8.363 -0.089 (0) + HF 9.640e-10 9.773e-10 -9.016 -9.010 0.006 11.68 MnF+ 3.336e-10 2.732e-10 -9.477 -9.564 -0.087 (0) FeF+2 5.057e-13 2.274e-13 -12.296 -12.643 -0.347 (0) - FeF2+ 6.144e-14 5.031e-14 -13.212 -13.298 -0.087 (0) - HF2- 2.664e-14 2.172e-14 -13.575 -13.663 -0.089 21.31 - FeF3 4.971e-16 5.040e-16 -15.304 -15.298 0.006 (0) - SiF6-2 1.571e-31 7.063e-32 -30.804 -31.151 -0.347 41.96 + FeF2+ 6.145e-14 5.032e-14 -13.211 -13.298 -0.087 (0) + HF2- 2.664e-14 2.172e-14 -13.574 -13.663 -0.089 21.31 + FeF3 4.972e-16 5.041e-16 -15.303 -15.298 0.006 (0) + SiF6-2 1.571e-31 7.064e-32 -30.804 -31.151 -0.347 41.96 Fe(2) 2.968e-04 FeHCO3+ 1.403e-04 1.144e-04 -3.853 -3.942 -0.089 (0) Fe+2 1.389e-04 6.520e-05 -3.857 -4.186 -0.328 -22.77 - FeCO3 7.115e-06 7.212e-06 -5.148 -5.142 0.006 (0) - FeHPO4 5.472e-06 5.547e-06 -5.262 -5.256 0.006 (0) + FeCO3 7.115e-06 7.213e-06 -5.148 -5.142 0.006 (0) + FeHPO4 5.472e-06 5.548e-06 -5.262 -5.256 0.006 (0) FeCl+ 2.523e-06 2.057e-06 -5.598 -5.687 -0.089 (0) FeH2PO4+ 1.874e-06 1.541e-06 -5.727 -5.812 -0.085 (0) - FeSO4 5.189e-07 5.260e-07 -6.285 -6.279 0.006 37.92 - FeOH+ 6.446e-08 5.278e-08 -7.191 -7.277 -0.087 (0) - FeF+ 5.320e-09 4.338e-09 -8.274 -8.363 -0.089 (0) - Fe(OH)2 9.426e-13 9.555e-13 -12.026 -12.020 0.006 (0) - FeHSO4+ 5.245e-13 4.276e-13 -12.280 -12.369 -0.089 (0) + FeSO4 5.191e-07 5.262e-07 -6.285 -6.279 0.006 37.92 + FeOH+ 6.446e-08 5.279e-08 -7.191 -7.277 -0.087 (0) + FeF+ 5.321e-09 4.338e-09 -8.274 -8.363 -0.089 (0) + Fe(OH)2 9.427e-13 9.556e-13 -12.026 -12.020 0.006 (0) + FeHSO4+ 5.246e-13 4.277e-13 -12.280 -12.369 -0.089 (0) Fe(OH)3- 2.963e-16 2.427e-16 -15.528 -15.615 -0.087 (0) Fe(3) 1.470e-06 Fe(OH)2+ 1.027e-06 8.446e-07 -5.988 -6.073 -0.085 (0) - Fe(OH)3 4.401e-07 4.462e-07 -6.356 -6.350 0.006 (0) + Fe(OH)3 4.402e-07 4.462e-07 -6.356 -6.350 0.006 (0) Fe(OH)4- 2.136e-09 1.757e-09 -8.670 -8.755 -0.085 (0) - FeOH+2 1.270e-09 5.709e-10 -8.896 -9.243 -0.347 (0) + FeOH+2 1.270e-09 5.710e-10 -8.896 -9.243 -0.347 (0) FeH2PO4+2 7.538e-13 3.450e-13 -12.123 -12.462 -0.339 (0) FeF+2 5.057e-13 2.274e-13 -12.296 -12.643 -0.347 (0) - Fe+3 1.177e-13 2.717e-14 -12.929 -13.566 -0.636 (0) - FeHPO4+ 1.166e-13 9.544e-14 -12.933 -13.020 -0.087 (0) - FeF2+ 6.144e-14 5.031e-14 -13.212 -13.298 -0.087 (0) - FeCl+2 2.583e-14 1.161e-14 -13.588 -13.935 -0.347 (0) - FeSO4+ 1.558e-14 1.275e-14 -13.808 -13.894 -0.087 (0) - FeCl2+ 2.339e-15 1.915e-15 -14.631 -14.718 -0.087 (0) - FeF3 4.971e-16 5.040e-16 -15.304 -15.298 0.006 (0) - Fe2(OH)2+4 4.298e-16 1.639e-17 -15.367 -16.785 -1.419 (0) - Fe(SO4)2- 1.930e-17 1.574e-17 -16.714 -16.803 -0.089 (0) - FeCl3 4.319e-18 4.378e-18 -17.365 -17.359 0.006 (0) - Fe3(OH)4+5 1.924e-18 1.169e-20 -17.716 -19.932 -2.217 (0) - FeHSO4+2 1.013e-20 4.477e-21 -19.994 -20.349 -0.355 (0) + Fe+3 1.176e-13 2.718e-14 -12.929 -13.566 -0.636 (0) + FeHPO4+ 1.166e-13 9.545e-14 -12.933 -13.020 -0.087 (0) + FeF2+ 6.145e-14 5.032e-14 -13.211 -13.298 -0.087 (0) + FeCl+2 2.582e-14 1.161e-14 -13.588 -13.935 -0.347 (0) + FeSO4+ 1.558e-14 1.276e-14 -13.807 -13.894 -0.087 (0) + FeCl2+ 2.339e-15 1.916e-15 -14.631 -14.718 -0.087 (0) + FeF3 4.972e-16 5.041e-16 -15.303 -15.298 0.006 (0) + Fe2(OH)2+4 4.297e-16 1.640e-17 -15.367 -16.785 -1.418 (0) + Fe(SO4)2- 1.931e-17 1.574e-17 -16.714 -16.803 -0.089 (0) + FeCl3 4.320e-18 4.379e-18 -17.365 -17.359 0.006 (0) + Fe3(OH)4+5 1.923e-18 1.169e-20 -17.716 -19.932 -2.216 (0) + FeHSO4+2 1.013e-20 4.478e-21 -19.994 -20.349 -0.355 (0) H(0) 2.574e-25 H2 1.287e-25 1.304e-25 -24.890 -24.885 0.006 28.62 K 8.751e-04 - K+ 8.700e-04 7.007e-04 -3.060 -3.154 -0.094 8.59 - KHCO3 4.291e-06 4.296e-06 -5.367 -5.367 0.001 40.92 - KSO4- 7.287e-07 6.151e-07 -6.137 -6.211 -0.074 12.54 + K+ 8.700e-04 7.008e-04 -3.060 -3.154 -0.094 8.59 + KHCO3 4.291e-06 4.297e-06 -5.367 -5.367 0.001 40.92 + KSO4- 7.289e-07 6.153e-07 -6.137 -6.211 -0.074 12.54 KHPO4- 3.550e-08 2.920e-08 -7.450 -7.535 -0.085 39.57 Mg 2.889e-03 Mg+2 2.561e-03 1.210e-03 -2.592 -2.917 -0.326 -20.78 - MgHCO3+ 2.946e-04 2.383e-04 -3.531 -3.623 -0.092 5.06 + MgHCO3+ 2.946e-04 2.384e-04 -3.531 -3.623 -0.092 5.06 MgHPO4 1.425e-05 1.445e-05 -4.846 -4.840 0.006 (0) - MgSO4 1.270e-05 1.305e-05 -4.896 -4.884 0.012 -14.16 - MgCO3 4.209e-06 4.267e-06 -5.376 -5.370 0.006 -17.07 - MgH2PO4+ 1.689e-06 1.390e-06 -5.772 -5.857 -0.085 (0) - MgF+ 4.966e-07 4.043e-07 -6.304 -6.393 -0.089 -10.49 + MgSO4 1.270e-05 1.306e-05 -4.896 -4.884 0.012 -14.16 + MgCO3 4.210e-06 4.268e-06 -5.376 -5.370 0.006 -17.07 + MgH2PO4+ 1.690e-06 1.390e-06 -5.772 -5.857 -0.085 (0) + MgF+ 4.967e-07 4.043e-07 -6.304 -6.393 -0.089 -10.49 MgPO4- 2.476e-07 2.037e-07 -6.606 -6.691 -0.085 (0) - MgOH+ 1.068e-08 8.883e-09 -7.971 -8.051 -0.080 (0) - Mg(SO4)2-2 6.946e-09 3.410e-09 -8.158 -8.467 -0.309 13.61 + MgOH+ 1.068e-08 8.884e-09 -7.971 -8.051 -0.080 (0) + Mg(SO4)2-2 6.949e-09 3.412e-09 -8.158 -8.467 -0.309 13.60 Mn(2) 2.685e-05 - Mn+2 1.264e-05 5.934e-06 -4.898 -5.227 -0.328 -19.05 - MnHCO3+ 1.133e-05 9.281e-06 -4.946 -5.032 -0.087 (0) - MnCO3 2.144e-06 2.174e-06 -5.669 -5.663 0.006 (0) - MnCl+ 6.749e-07 5.526e-07 -6.171 -6.258 -0.087 -7.75 - MnSO4 4.667e-08 4.731e-08 -7.331 -7.325 0.006 30.54 - MnCl2 5.439e-09 5.514e-09 -8.264 -8.259 0.006 108.07 + Mn+2 1.264e-05 5.935e-06 -4.898 -5.227 -0.328 -19.05 + MnHCO3+ 1.134e-05 9.282e-06 -4.946 -5.032 -0.087 (0) + MnCO3 2.145e-06 2.174e-06 -5.669 -5.663 0.006 (0) + MnCl+ 6.749e-07 5.527e-07 -6.171 -6.258 -0.087 -7.75 + MnSO4 4.668e-08 4.732e-08 -7.331 -7.325 0.006 30.54 + MnCl2 5.440e-09 5.515e-09 -8.264 -8.258 0.006 108.07 MnOH+ 4.303e-10 3.524e-10 -9.366 -9.453 -0.087 (0) MnF+ 3.336e-10 2.732e-10 -9.477 -9.564 -0.087 (0) - MnCl3- 4.239e-11 3.472e-11 -10.373 -10.459 -0.087 44.13 - Mn(NO3)2 9.701e-15 9.834e-15 -14.013 -14.007 0.006 45.75 - Mn(OH)3- 5.728e-20 4.691e-20 -19.242 -19.329 -0.087 (0) -Mn(3) 8.712e-28 - Mn+3 8.712e-28 2.012e-28 -27.060 -27.696 -0.636 (0) + MnCl3- 4.240e-11 3.472e-11 -10.373 -10.459 -0.087 44.13 + Mn(NO3)2 9.702e-15 9.836e-15 -14.013 -14.007 0.006 45.75 + Mn(OH)3- 5.729e-20 4.691e-20 -19.242 -19.329 -0.087 (0) +Mn(3) 8.711e-28 + Mn+3 8.711e-28 2.012e-28 -27.060 -27.696 -0.636 (0) N(5) 2.513e-05 NO3- 2.513e-05 2.006e-05 -4.600 -4.698 -0.098 27.93 - Mn(NO3)2 9.701e-15 9.834e-15 -14.013 -14.007 0.006 45.75 + Mn(NO3)2 9.702e-15 9.836e-15 -14.013 -14.007 0.006 45.75 Na 2.680e-02 Na+ 2.657e-02 2.176e-02 -1.576 -1.662 -0.087 -2.12 - NaHCO3 2.105e-04 2.163e-04 -3.677 -3.665 0.012 31.85 - NaSO4- 2.213e-05 1.822e-05 -4.655 -4.739 -0.084 -10.91 + NaHCO3 2.105e-04 2.164e-04 -3.677 -3.665 0.012 31.85 + NaSO4- 2.214e-05 1.823e-05 -4.655 -4.739 -0.084 -10.92 NaHPO4- 1.102e-06 9.067e-07 -5.958 -6.043 -0.085 37.30 - NaF 8.217e-08 8.330e-08 -7.085 -7.079 0.006 6.59 - NaOH 5.280e-20 5.353e-20 -19.277 -19.271 0.006 (0) + NaF 8.218e-08 8.331e-08 -7.085 -7.079 0.006 6.59 + NaOH 5.281e-20 5.353e-20 -19.277 -19.271 0.006 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -47.501 -47.495 0.006 29.02 P 1.616e-04 H2PO4- 5.735e-05 4.717e-05 -4.241 -4.326 -0.085 33.74 HPO4-2 4.753e-05 2.137e-05 -4.323 -4.670 -0.347 7.70 - CaHPO4 2.802e-05 2.840e-05 -4.553 -4.547 0.006 (0) + CaHPO4 2.802e-05 2.841e-05 -4.552 -4.547 0.006 (0) MgHPO4 1.425e-05 1.445e-05 -4.846 -4.840 0.006 (0) - FeHPO4 5.472e-06 5.547e-06 -5.262 -5.256 0.006 (0) - CaH2PO4+ 3.527e-06 2.901e-06 -5.453 -5.538 -0.085 (0) + FeHPO4 5.472e-06 5.548e-06 -5.262 -5.256 0.006 (0) + CaH2PO4+ 3.527e-06 2.901e-06 -5.453 -5.537 -0.085 (0) FeH2PO4+ 1.874e-06 1.541e-06 -5.727 -5.812 -0.085 (0) - MgH2PO4+ 1.689e-06 1.390e-06 -5.772 -5.857 -0.085 (0) + MgH2PO4+ 1.690e-06 1.390e-06 -5.772 -5.857 -0.085 (0) NaHPO4- 1.102e-06 9.067e-07 -5.958 -6.043 -0.085 37.30 - CaPO4- 4.879e-07 4.013e-07 -6.312 -6.396 -0.085 (0) + CaPO4- 4.880e-07 4.014e-07 -6.312 -6.396 -0.085 (0) MgPO4- 2.476e-07 2.037e-07 -6.606 -6.691 -0.085 (0) KHPO4- 3.550e-08 2.920e-08 -7.450 -7.535 -0.085 39.57 H3PO4 7.201e-10 7.300e-10 -9.143 -9.137 0.006 46.43 - PO4-3 3.808e-10 5.656e-11 -9.419 -10.247 -0.828 -20.58 + PO4-3 3.807e-10 5.656e-11 -9.419 -10.247 -0.828 -20.58 FeH2PO4+2 7.538e-13 3.450e-13 -12.123 -12.462 -0.339 (0) - FeHPO4+ 1.166e-13 9.544e-14 -12.933 -13.020 -0.087 (0) + FeHPO4+ 1.166e-13 9.545e-14 -12.933 -13.020 -0.087 (0) S(6) 2.006e-04 - SO4-2 1.338e-04 5.983e-05 -3.874 -4.223 -0.350 19.64 - CaSO4 3.013e-05 3.055e-05 -4.521 -4.515 0.006 6.82 - NaSO4- 2.213e-05 1.822e-05 -4.655 -4.739 -0.084 -10.91 - MgSO4 1.270e-05 1.305e-05 -4.896 -4.884 0.012 -14.16 - KSO4- 7.287e-07 6.151e-07 -6.137 -6.211 -0.074 12.54 - FeSO4 5.189e-07 5.260e-07 -6.285 -6.279 0.006 37.92 - AmmHSO4- 5.010e-07 4.123e-07 -6.300 -6.385 -0.085 -8.02 - MnSO4 4.667e-08 4.731e-08 -7.331 -7.325 0.006 30.54 - Mg(SO4)2-2 6.946e-09 3.410e-09 -8.158 -8.467 -0.309 13.61 - HSO4- 6.691e-10 5.455e-10 -9.175 -9.263 -0.089 39.14 - CaHSO4+ 2.587e-11 2.109e-11 -10.587 -10.676 -0.089 (0) - FeHSO4+ 5.245e-13 4.276e-13 -12.280 -12.369 -0.089 (0) - FeSO4+ 1.558e-14 1.275e-14 -13.808 -13.894 -0.087 (0) - Fe(SO4)2- 1.930e-17 1.574e-17 -16.714 -16.803 -0.089 (0) - FeHSO4+2 1.013e-20 4.477e-21 -19.994 -20.349 -0.355 (0) + SO4-2 1.338e-04 5.985e-05 -3.873 -4.223 -0.349 19.64 + CaSO4 3.014e-05 3.056e-05 -4.521 -4.515 0.006 6.82 + NaSO4- 2.214e-05 1.823e-05 -4.655 -4.739 -0.084 -10.92 + MgSO4 1.270e-05 1.306e-05 -4.896 -4.884 0.012 -14.16 + KSO4- 7.289e-07 6.153e-07 -6.137 -6.211 -0.074 12.54 + FeSO4 5.191e-07 5.262e-07 -6.285 -6.279 0.006 37.92 + AmmHSO4- 4.731e-07 3.894e-07 -6.325 -6.410 -0.085 -8.02 + MnSO4 4.668e-08 4.732e-08 -7.331 -7.325 0.006 30.54 + Mg(SO4)2-2 6.949e-09 3.412e-09 -8.158 -8.467 -0.309 13.60 + HSO4- 6.692e-10 5.456e-10 -9.174 -9.263 -0.089 39.14 + CaHSO4+ 2.588e-11 2.110e-11 -10.587 -10.676 -0.089 (0) + FeHSO4+ 5.246e-13 4.277e-13 -12.280 -12.369 -0.089 (0) + FeSO4+ 1.558e-14 1.276e-14 -13.807 -13.894 -0.087 (0) + Fe(SO4)2- 1.931e-17 1.574e-17 -16.714 -16.803 -0.089 (0) + FeHSO4+2 1.013e-20 4.478e-21 -19.994 -20.349 -0.355 (0) Si 5.218e-04 H4SiO4 5.214e-04 5.285e-04 -3.283 -3.277 0.006 53.59 H3SiO4- 4.408e-07 3.566e-07 -6.356 -6.448 -0.092 27.60 H2SiO4-2 1.515e-13 6.933e-14 -12.820 -13.159 -0.339 (0) - SiF6-2 1.571e-31 7.063e-32 -30.804 -31.151 -0.347 41.96 + SiF6-2 1.571e-31 7.064e-32 -30.804 -31.151 -0.347 41.96 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(283 K, 1 atm) - Amm(g) -8.03 -5.92 2.11 Amm + Amm(g) -8.06 -5.94 2.11 Amm Anhydrite -2.59 -6.72 -4.13 CaSO4 Aragonite 0.43 -7.83 -8.26 CaCO3 Arcanite -8.43 -10.53 -2.10 K2SO4 @@ -4406,7 +4406,7 @@ Initial solution 17. Elements Molality Moles Alkalinity 1.541e-02 1.541e-02 - Amm 1.191e-03 1.191e-03 + Amm 1.125e-03 1.125e-03 Ca 3.748e-03 3.748e-03 Cl 3.530e-03 3.530e-03 F 1.518e-05 1.518e-05 @@ -4423,18 +4423,18 @@ Initial solution 17. pH = 6.870 pe = 4.000 - Specific Conductance (µS/cm, 11°C) = 1182 + Specific Conductance (µS/cm, 11°C) = 1179 Density (g/cm³) = 1.00082 Volume (L) = 1.00092 Viscosity (mPa s) = 1.28808 Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.268e-02 + Ionic strength (mol/kgw) = 2.264e-02 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 2.024e-02 Total CO2 (mol/kg) = 2.024e-02 Temperature (°C) = 10.80 - Electrical balance (eq) = -1.306e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -3.62 + Electrical balance (eq) = -1.372e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -3.81 Iterations = 10 (178 overall) Total H = 1.110320e+02 Total O = 5.556581e+01 @@ -4447,173 +4447,173 @@ Initial solution 17. H+ 1.521e-07 1.349e-07 -6.818 -6.870 -0.052 0.00 OH- 2.711e-08 2.339e-08 -7.567 -7.631 -0.064 -4.82 H2O 5.551e+01 9.994e-01 1.744 -0.000 0.000 18.02 -Amm 1.191e-03 - AmmH+ 1.189e-03 1.020e-03 -2.925 -2.991 -0.067 17.25 - Amm 1.492e-06 1.500e-06 -5.826 -5.824 0.002 23.57 - AmmHSO4- 1.530e-07 1.337e-07 -6.815 -6.874 -0.059 -12.65 +Amm 1.125e-03 + AmmH+ 1.123e-03 9.629e-04 -2.950 -3.016 -0.067 17.25 + Amm 1.409e-06 1.416e-06 -5.851 -5.849 0.002 23.57 + AmmHSO4- 1.445e-07 1.263e-07 -6.840 -6.899 -0.059 -12.65 C(4) 2.024e-02 HCO3- 1.486e-02 1.296e-02 -1.828 -1.887 -0.059 23.10 CO2 4.978e-03 4.995e-03 -2.303 -2.301 0.001 33.71 - FeHCO3+ 1.975e-04 1.713e-04 -3.704 -3.766 -0.062 (0) - MgHCO3+ 6.777e-05 5.865e-05 -4.169 -4.232 -0.063 5.02 - CaHCO3+ 6.231e-05 5.453e-05 -4.205 -4.263 -0.058 122.02 - NaHCO3 4.073e-05 4.115e-05 -4.390 -4.386 0.005 31.85 - FeCO3 1.008e-05 1.014e-05 -4.996 -4.994 0.002 (0) - CaCO3 9.202e-06 9.250e-06 -5.036 -5.034 0.002 -14.65 - MnHCO3+ 7.070e-06 6.154e-06 -5.151 -5.211 -0.060 (0) - CO3-2 5.520e-06 3.196e-06 -5.258 -5.495 -0.237 -5.65 + FeHCO3+ 1.976e-04 1.714e-04 -3.704 -3.766 -0.062 (0) + MgHCO3+ 6.778e-05 5.867e-05 -4.169 -4.232 -0.063 5.02 + CaHCO3+ 6.233e-05 5.455e-05 -4.205 -4.263 -0.058 122.02 + NaHCO3 4.073e-05 4.116e-05 -4.390 -4.386 0.005 31.85 + FeCO3 1.009e-05 1.014e-05 -4.996 -4.994 0.002 (0) + CaCO3 9.206e-06 9.254e-06 -5.036 -5.034 0.002 -14.65 + MnHCO3+ 7.071e-06 6.155e-06 -5.151 -5.211 -0.060 (0) + CO3-2 5.519e-06 3.197e-06 -5.258 -5.495 -0.237 -5.65 MnCO3 1.346e-06 1.353e-06 -5.871 -5.869 0.002 (0) - KHCO3 1.220e-06 1.221e-06 -5.913 -5.913 0.000 40.92 - MgCO3 9.832e-07 9.884e-07 -6.007 -6.005 0.002 -17.07 - (CO2)2 2.738e-07 2.752e-07 -6.563 -6.560 0.002 67.41 + KHCO3 1.221e-06 1.221e-06 -5.913 -5.913 0.000 40.92 + MgCO3 9.836e-07 9.887e-07 -6.007 -6.005 0.002 -17.07 + (CO2)2 2.739e-07 2.753e-07 -6.562 -6.560 0.002 67.41 Ca 3.748e-03 - Ca+2 3.638e-03 2.106e-03 -2.439 -2.676 -0.237 -18.11 - CaHCO3+ 6.231e-05 5.453e-05 -4.205 -4.263 -0.058 122.02 - CaHPO4 2.992e-05 3.007e-05 -4.524 -4.522 0.002 (0) - CaCO3 9.202e-06 9.250e-06 -5.036 -5.034 0.002 -14.65 - CaSO4 4.918e-06 4.944e-06 -5.308 -5.306 0.002 6.83 - CaH2PO4+ 3.768e-06 3.287e-06 -5.424 -5.483 -0.059 (0) - CaPO4- 4.565e-07 3.982e-07 -6.341 -6.400 -0.059 (0) - CaOH+ 2.986e-09 2.590e-09 -8.525 -8.587 -0.062 (0) - CaHSO4+ 4.227e-12 3.666e-12 -11.374 -11.436 -0.062 (0) + Ca+2 3.637e-03 2.107e-03 -2.439 -2.676 -0.237 -18.11 + CaHCO3+ 6.233e-05 5.455e-05 -4.205 -4.263 -0.058 122.02 + CaHPO4 2.993e-05 3.008e-05 -4.524 -4.522 0.002 (0) + CaCO3 9.206e-06 9.254e-06 -5.036 -5.034 0.002 -14.65 + CaSO4 4.922e-06 4.948e-06 -5.308 -5.306 0.002 6.83 + CaH2PO4+ 3.769e-06 3.288e-06 -5.424 -5.483 -0.059 (0) + CaPO4- 4.566e-07 3.983e-07 -6.340 -6.400 -0.059 (0) + CaOH+ 2.987e-09 2.590e-09 -8.525 -8.587 -0.062 (0) + CaHSO4+ 4.230e-12 3.669e-12 -11.374 -11.435 -0.062 (0) Cl 3.530e-03 Cl- 3.530e-03 3.051e-03 -2.452 -2.516 -0.063 17.52 - FeCl+ 6.419e-07 5.567e-07 -6.193 -6.254 -0.062 (0) - MnCl+ 7.608e-08 6.622e-08 -7.119 -7.179 -0.060 -7.70 + FeCl+ 6.420e-07 5.568e-07 -6.192 -6.254 -0.062 (0) + MnCl+ 7.609e-08 6.624e-08 -7.119 -7.179 -0.060 -7.70 HCl 1.514e-10 1.548e-10 -9.820 -9.810 0.010 (0) - MnCl2 8.773e-11 8.818e-11 -10.057 -10.055 0.002 107.68 - MnCl3- 8.512e-14 7.410e-14 -13.070 -13.130 -0.060 43.97 - FeCl+2 5.579e-15 3.203e-15 -14.253 -14.494 -0.241 (0) - FeCl2+ 8.044e-17 7.002e-17 -16.095 -16.155 -0.060 (0) - FeCl3 2.125e-20 2.136e-20 -19.673 -19.670 0.002 (0) + MnCl2 8.775e-11 8.821e-11 -10.057 -10.054 0.002 107.68 + MnCl3- 8.515e-14 7.413e-14 -13.070 -13.130 -0.060 43.97 + FeCl+2 5.579e-15 3.204e-15 -14.253 -14.494 -0.241 (0) + FeCl2+ 8.046e-17 7.004e-17 -16.094 -16.155 -0.060 (0) + FeCl3 2.126e-20 2.137e-20 -19.672 -19.670 0.002 (0) F 1.518e-05 F- 1.481e-05 1.278e-05 -4.829 -4.893 -0.064 -1.55 - MgF+ 2.993e-07 2.598e-07 -6.524 -6.585 -0.061 -10.53 - NaF 4.075e-08 4.097e-08 -7.390 -7.388 0.002 6.60 - FeF+ 1.948e-08 1.690e-08 -7.710 -7.772 -0.062 (0) - HF 2.008e-09 2.018e-09 -8.697 -8.695 0.002 11.69 - MnF+ 5.413e-10 4.712e-10 -9.267 -9.327 -0.060 (0) - FeF+2 1.567e-12 8.996e-13 -11.805 -12.046 -0.241 (0) - FeF2+ 4.405e-13 3.834e-13 -12.356 -12.416 -0.060 (0) - HF2- 9.961e-14 8.639e-14 -13.002 -13.064 -0.062 21.26 - FeF3 7.346e-15 7.384e-15 -14.134 -14.132 0.002 (0) - SiF6-2 1.074e-29 6.165e-30 -28.969 -29.210 -0.241 41.68 + MgF+ 2.994e-07 2.599e-07 -6.524 -6.585 -0.061 -10.53 + NaF 4.076e-08 4.098e-08 -7.390 -7.387 0.002 6.60 + FeF+ 1.949e-08 1.690e-08 -7.710 -7.772 -0.062 (0) + HF 2.008e-09 2.019e-09 -8.697 -8.695 0.002 11.69 + MnF+ 5.414e-10 4.713e-10 -9.266 -9.327 -0.060 (0) + FeF+2 1.567e-12 8.998e-13 -11.805 -12.046 -0.241 (0) + FeF2+ 4.406e-13 3.836e-13 -12.356 -12.416 -0.060 (0) + HF2- 9.962e-14 8.640e-14 -13.002 -13.063 -0.062 21.26 + FeF3 7.349e-15 7.387e-15 -14.134 -14.132 0.002 (0) + SiF6-2 1.074e-29 6.168e-30 -28.969 -29.210 -0.241 41.68 Fe(2) 4.583e-04 Fe+2 2.255e-04 1.322e-04 -3.647 -3.879 -0.232 -22.94 - FeHCO3+ 1.975e-04 1.713e-04 -3.704 -3.766 -0.062 (0) - FeHPO4 1.801e-05 1.811e-05 -4.744 -4.742 0.002 (0) - FeCO3 1.008e-05 1.014e-05 -4.996 -4.994 0.002 (0) - FeH2PO4+ 6.172e-06 5.384e-06 -5.210 -5.269 -0.059 (0) - FeCl+ 6.419e-07 5.567e-07 -6.193 -6.254 -0.062 (0) - FeSO4 2.628e-07 2.642e-07 -6.580 -6.578 0.002 37.59 - FeOH+ 1.168e-07 1.016e-07 -6.933 -6.993 -0.060 (0) - FeF+ 1.948e-08 1.690e-08 -7.710 -7.772 -0.062 (0) - Fe(OH)2 1.743e-12 1.752e-12 -11.759 -11.756 0.002 (0) - FeHSO4+ 2.653e-13 2.301e-13 -12.576 -12.638 -0.062 (0) - Fe(OH)3- 4.786e-16 4.166e-16 -15.320 -15.380 -0.060 (0) + FeHCO3+ 1.976e-04 1.714e-04 -3.704 -3.766 -0.062 (0) + FeHPO4 1.802e-05 1.811e-05 -4.744 -4.742 0.002 (0) + FeCO3 1.009e-05 1.014e-05 -4.996 -4.994 0.002 (0) + FeH2PO4+ 6.173e-06 5.385e-06 -5.209 -5.269 -0.059 (0) + FeCl+ 6.420e-07 5.568e-07 -6.192 -6.254 -0.062 (0) + FeSO4 2.630e-07 2.644e-07 -6.580 -6.578 0.002 37.59 + FeOH+ 1.168e-07 1.017e-07 -6.933 -6.993 -0.060 (0) + FeF+ 1.949e-08 1.690e-08 -7.710 -7.772 -0.062 (0) + Fe(OH)2 1.743e-12 1.753e-12 -11.759 -11.756 0.002 (0) + FeHSO4+ 2.654e-13 2.302e-13 -12.576 -12.638 -0.062 (0) + Fe(OH)3- 4.787e-16 4.167e-16 -15.320 -15.380 -0.060 (0) Fe(3) 2.543e-06 - Fe(OH)2+ 1.772e-06 1.545e-06 -5.752 -5.811 -0.059 (0) - Fe(OH)3 7.660e-07 7.701e-07 -6.116 -6.113 0.002 (0) + Fe(OH)2+ 1.772e-06 1.546e-06 -5.752 -5.811 -0.059 (0) + Fe(OH)3 7.662e-07 7.702e-07 -6.116 -6.113 0.002 (0) Fe(OH)4- 3.276e-09 2.858e-09 -8.485 -8.544 -0.059 (0) - FeOH+2 1.932e-09 1.109e-09 -8.714 -8.955 -0.241 (0) - FeH2PO4+2 2.107e-12 1.220e-12 -11.676 -11.914 -0.237 (0) - FeF+2 1.567e-12 8.996e-13 -11.805 -12.046 -0.241 (0) - FeF2+ 4.405e-13 3.834e-13 -12.356 -12.416 -0.060 (0) - FeHPO4+ 3.649e-13 3.176e-13 -12.438 -12.498 -0.060 (0) - Fe+3 1.640e-13 5.577e-14 -12.785 -13.254 -0.468 (0) - FeSO4+ 7.456e-15 6.490e-15 -14.128 -14.188 -0.060 (0) - FeF3 7.346e-15 7.384e-15 -14.134 -14.132 0.002 (0) - FeCl+2 5.579e-15 3.203e-15 -14.253 -14.494 -0.241 (0) - Fe2(OH)2+4 5.984e-16 6.129e-17 -15.223 -16.213 -0.990 (0) - FeCl2+ 8.044e-17 7.002e-17 -16.095 -16.155 -0.060 (0) - Fe3(OH)4+5 2.755e-18 7.833e-20 -17.560 -19.106 -1.546 (0) - Fe(SO4)2- 2.280e-18 1.977e-18 -17.642 -17.704 -0.062 (0) - FeCl3 2.125e-20 2.136e-20 -19.673 -19.670 0.002 (0) - FeHSO4+2 4.310e-21 2.438e-21 -20.366 -20.613 -0.247 (0) + FeOH+2 1.931e-09 1.109e-09 -8.714 -8.955 -0.241 (0) + FeH2PO4+2 2.106e-12 1.220e-12 -11.676 -11.914 -0.237 (0) + FeF+2 1.567e-12 8.998e-13 -11.805 -12.046 -0.241 (0) + FeF2+ 4.406e-13 3.836e-13 -12.356 -12.416 -0.060 (0) + FeHPO4+ 3.649e-13 3.177e-13 -12.438 -12.498 -0.060 (0) + Fe+3 1.639e-13 5.578e-14 -12.785 -13.254 -0.468 (0) + FeSO4+ 7.459e-15 6.494e-15 -14.127 -14.188 -0.060 (0) + FeF3 7.349e-15 7.387e-15 -14.134 -14.132 0.002 (0) + FeCl+2 5.579e-15 3.204e-15 -14.253 -14.494 -0.241 (0) + Fe2(OH)2+4 5.977e-16 6.131e-17 -15.224 -16.212 -0.989 (0) + FeCl2+ 8.046e-17 7.004e-17 -16.094 -16.155 -0.060 (0) + Fe3(OH)4+5 2.750e-18 7.837e-20 -17.561 -19.106 -1.545 (0) + Fe(SO4)2- 2.282e-18 1.979e-18 -17.642 -17.703 -0.062 (0) + FeCl3 2.126e-20 2.137e-20 -19.672 -19.670 0.002 (0) + FeHSO4+2 4.311e-21 2.440e-21 -20.365 -20.613 -0.247 (0) H(0) 2.973e-25 H2 1.487e-25 1.494e-25 -24.828 -24.826 0.002 28.62 K 3.125e-04 K+ 3.112e-04 2.687e-04 -3.507 -3.571 -0.064 8.53 - KHCO3 1.220e-06 1.221e-06 -5.913 -5.913 0.000 40.92 - KSO4- 6.607e-08 5.821e-08 -7.180 -7.235 -0.055 12.56 - KHPO4- 2.066e-08 1.803e-08 -7.685 -7.744 -0.059 39.44 + KHCO3 1.221e-06 1.221e-06 -5.913 -5.913 0.000 40.92 + KSO4- 6.610e-08 5.824e-08 -7.180 -7.235 -0.055 12.56 + KHPO4- 2.067e-08 1.803e-08 -7.685 -7.744 -0.059 39.44 Mg 7.662e-04 - Mg+2 6.873e-04 4.030e-04 -3.163 -3.395 -0.232 -20.97 - MgHCO3+ 6.777e-05 5.865e-05 -4.169 -4.232 -0.063 5.02 - MgHPO4 7.739e-06 7.780e-06 -5.111 -5.109 0.002 (0) - MgSO4 1.067e-06 1.078e-06 -5.972 -5.967 0.005 -14.05 - MgCO3 9.832e-07 9.884e-07 -6.007 -6.005 0.002 -17.07 - MgH2PO4+ 9.181e-07 8.009e-07 -6.037 -6.096 -0.059 (0) - MgF+ 2.993e-07 2.598e-07 -6.524 -6.585 -0.061 -10.53 + Mg+2 6.873e-04 4.031e-04 -3.163 -3.395 -0.232 -20.97 + MgHCO3+ 6.778e-05 5.867e-05 -4.169 -4.232 -0.063 5.02 + MgHPO4 7.742e-06 7.782e-06 -5.111 -5.109 0.002 (0) + MgSO4 1.068e-06 1.079e-06 -5.971 -5.967 0.005 -14.05 + MgCO3 9.836e-07 9.887e-07 -6.007 -6.005 0.002 -17.07 + MgH2PO4+ 9.183e-07 8.012e-07 -6.037 -6.096 -0.059 (0) + MgF+ 2.994e-07 2.599e-07 -6.524 -6.585 -0.061 -10.53 MgPO4- 1.178e-07 1.028e-07 -6.929 -6.988 -0.059 (0) - MgOH+ 3.215e-09 2.820e-09 -8.493 -8.550 -0.057 (0) - Mg(SO4)2-2 1.155e-10 6.923e-11 -9.937 -10.160 -0.222 8.26 + MgOH+ 3.216e-09 2.821e-09 -8.493 -8.550 -0.057 (0) + Mg(SO4)2-2 1.156e-10 6.931e-11 -9.937 -10.159 -0.222 8.25 Mn(2) 1.759e-05 - Mn+2 9.088e-06 5.328e-06 -5.042 -5.273 -0.232 -19.75 - MnHCO3+ 7.070e-06 6.154e-06 -5.151 -5.211 -0.060 (0) + Mn+2 9.087e-06 5.329e-06 -5.042 -5.273 -0.232 -19.75 + MnHCO3+ 7.071e-06 6.155e-06 -5.151 -5.211 -0.060 (0) MnCO3 1.346e-06 1.353e-06 -5.871 -5.869 0.002 (0) - MnCl+ 7.608e-08 6.622e-08 -7.119 -7.179 -0.060 -7.70 - MnSO4 1.047e-08 1.052e-08 -7.980 -7.978 0.002 30.40 - MnF+ 5.413e-10 4.712e-10 -9.267 -9.327 -0.060 (0) - MnOH+ 3.457e-10 3.009e-10 -9.461 -9.522 -0.060 (0) - MnCl2 8.773e-11 8.818e-11 -10.057 -10.055 0.002 107.68 - MnCl3- 8.512e-14 7.410e-14 -13.070 -13.130 -0.060 43.97 + MnCl+ 7.609e-08 6.624e-08 -7.119 -7.179 -0.060 -7.70 + MnSO4 1.048e-08 1.053e-08 -7.980 -7.978 0.002 30.40 + MnF+ 5.414e-10 4.713e-10 -9.266 -9.327 -0.060 (0) + MnOH+ 3.458e-10 3.010e-10 -9.461 -9.521 -0.060 (0) + MnCl2 8.775e-11 8.821e-11 -10.057 -10.054 0.002 107.68 + MnCl3- 8.515e-14 7.413e-14 -13.070 -13.130 -0.060 43.97 Mn(OH)3- 3.945e-20 3.434e-20 -19.404 -19.464 -0.060 (0) -Mn(3) 5.487e-28 - Mn+3 5.487e-28 1.866e-28 -27.261 -27.729 -0.468 (0) +Mn(3) 5.484e-28 + Mn+3 5.484e-28 1.866e-28 -27.261 -27.729 -0.468 (0) Na 6.447e-03 Na+ 6.405e-03 5.570e-03 -2.193 -2.254 -0.061 -2.24 - NaHCO3 4.073e-05 4.115e-05 -4.390 -4.386 0.005 31.85 - NaSO4- 1.322e-06 1.154e-06 -5.879 -5.938 -0.059 -15.28 - NaHPO4- 4.283e-07 3.736e-07 -6.368 -6.428 -0.059 35.19 - NaF 4.075e-08 4.097e-08 -7.390 -7.388 0.002 6.60 + NaHCO3 4.073e-05 4.116e-05 -4.390 -4.386 0.005 31.85 + NaSO4- 1.323e-06 1.155e-06 -5.878 -5.938 -0.059 -15.28 + NaHPO4- 4.283e-07 3.737e-07 -6.368 -6.428 -0.059 35.19 + NaF 4.076e-08 4.098e-08 -7.390 -7.387 0.002 6.60 NaOH 1.296e-20 1.303e-20 -19.887 -19.885 0.002 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -47.544 -47.541 0.002 29.04 P 2.206e-04 - H2PO4- 9.316e-05 8.126e-05 -4.031 -4.090 -0.059 33.62 - HPO4-2 5.993e-05 3.440e-05 -4.222 -4.463 -0.241 7.40 - CaHPO4 2.992e-05 3.007e-05 -4.524 -4.522 0.002 (0) - FeHPO4 1.801e-05 1.811e-05 -4.744 -4.742 0.002 (0) - MgHPO4 7.739e-06 7.780e-06 -5.111 -5.109 0.002 (0) - FeH2PO4+ 6.172e-06 5.384e-06 -5.210 -5.269 -0.059 (0) - CaH2PO4+ 3.768e-06 3.287e-06 -5.424 -5.483 -0.059 (0) - MgH2PO4+ 9.181e-07 8.009e-07 -6.037 -6.096 -0.059 (0) - CaPO4- 4.565e-07 3.982e-07 -6.341 -6.400 -0.059 (0) - NaHPO4- 4.283e-07 3.736e-07 -6.368 -6.428 -0.059 35.19 + H2PO4- 9.316e-05 8.127e-05 -4.031 -4.090 -0.059 33.62 + HPO4-2 5.991e-05 3.441e-05 -4.222 -4.463 -0.241 7.40 + CaHPO4 2.993e-05 3.008e-05 -4.524 -4.522 0.002 (0) + FeHPO4 1.802e-05 1.811e-05 -4.744 -4.742 0.002 (0) + MgHPO4 7.742e-06 7.782e-06 -5.111 -5.109 0.002 (0) + FeH2PO4+ 6.173e-06 5.385e-06 -5.209 -5.269 -0.059 (0) + CaH2PO4+ 3.769e-06 3.288e-06 -5.424 -5.483 -0.059 (0) + MgH2PO4+ 9.183e-07 8.012e-07 -6.037 -6.096 -0.059 (0) + CaPO4- 4.566e-07 3.983e-07 -6.340 -6.400 -0.059 (0) + NaHPO4- 4.283e-07 3.737e-07 -6.368 -6.428 -0.059 35.19 MgPO4- 1.178e-07 1.028e-07 -6.929 -6.988 -0.059 (0) - KHPO4- 2.066e-08 1.803e-08 -7.685 -7.744 -0.059 39.44 + KHPO4- 2.067e-08 1.803e-08 -7.685 -7.744 -0.059 39.44 H3PO4 1.344e-09 1.351e-09 -8.872 -8.869 0.002 46.45 - PO4-3 3.132e-10 8.535e-11 -9.504 -10.069 -0.565 -21.25 - FeH2PO4+2 2.107e-12 1.220e-12 -11.676 -11.914 -0.237 (0) - FeHPO4+ 3.649e-13 3.176e-13 -12.438 -12.498 -0.060 (0) + PO4-3 3.130e-10 8.536e-11 -9.505 -10.069 -0.564 -21.25 + FeH2PO4+2 2.106e-12 1.220e-12 -11.676 -11.914 -0.237 (0) + FeHPO4+ 3.649e-13 3.177e-13 -12.438 -12.498 -0.060 (0) S(6) 3.357e-05 - SO4-2 2.577e-05 1.476e-05 -4.589 -4.831 -0.242 16.91 - CaSO4 4.918e-06 4.944e-06 -5.308 -5.306 0.002 6.83 - NaSO4- 1.322e-06 1.154e-06 -5.879 -5.938 -0.059 -15.28 - MgSO4 1.067e-06 1.078e-06 -5.972 -5.967 0.005 -14.05 - FeSO4 2.628e-07 2.642e-07 -6.580 -6.578 0.002 37.59 - AmmHSO4- 1.530e-07 1.337e-07 -6.815 -6.874 -0.059 -12.65 - KSO4- 6.607e-08 5.821e-08 -7.180 -7.235 -0.055 12.56 - MnSO4 1.047e-08 1.052e-08 -7.980 -7.978 0.002 30.40 - HSO4- 1.669e-10 1.448e-10 -9.777 -9.839 -0.062 39.09 - Mg(SO4)2-2 1.155e-10 6.923e-11 -9.937 -10.160 -0.222 8.26 - CaHSO4+ 4.227e-12 3.666e-12 -11.374 -11.436 -0.062 (0) - FeHSO4+ 2.653e-13 2.301e-13 -12.576 -12.638 -0.062 (0) - FeSO4+ 7.456e-15 6.490e-15 -14.128 -14.188 -0.060 (0) - Fe(SO4)2- 2.280e-18 1.977e-18 -17.642 -17.704 -0.062 (0) - FeHSO4+2 4.310e-21 2.438e-21 -20.366 -20.613 -0.247 (0) + SO4-2 2.577e-05 1.477e-05 -4.589 -4.831 -0.242 16.91 + CaSO4 4.922e-06 4.948e-06 -5.308 -5.306 0.002 6.83 + NaSO4- 1.323e-06 1.155e-06 -5.878 -5.938 -0.059 -15.28 + MgSO4 1.068e-06 1.079e-06 -5.971 -5.967 0.005 -14.05 + FeSO4 2.630e-07 2.644e-07 -6.580 -6.578 0.002 37.59 + AmmHSO4- 1.445e-07 1.263e-07 -6.840 -6.899 -0.059 -12.65 + KSO4- 6.610e-08 5.824e-08 -7.180 -7.235 -0.055 12.56 + MnSO4 1.048e-08 1.053e-08 -7.980 -7.978 0.002 30.40 + HSO4- 1.670e-10 1.448e-10 -9.777 -9.839 -0.062 39.09 + Mg(SO4)2-2 1.156e-10 6.931e-11 -9.937 -10.159 -0.222 8.25 + CaHSO4+ 4.230e-12 3.669e-12 -11.374 -11.435 -0.062 (0) + FeHSO4+ 2.654e-13 2.302e-13 -12.576 -12.638 -0.062 (0) + FeSO4+ 7.459e-15 6.494e-15 -14.127 -14.188 -0.060 (0) + Fe(SO4)2- 2.282e-18 1.979e-18 -17.642 -17.703 -0.062 (0) + FeHSO4+2 4.311e-21 2.440e-21 -20.365 -20.613 -0.247 (0) Si 7.098e-04 H4SiO4 7.093e-04 7.130e-04 -3.149 -3.147 0.002 53.56 - H3SiO4- 5.232e-07 4.528e-07 -6.281 -6.344 -0.063 27.53 - H2SiO4-2 1.441e-13 8.343e-14 -12.841 -13.079 -0.237 (0) - SiF6-2 1.074e-29 6.165e-30 -28.969 -29.210 -0.241 41.68 + H3SiO4- 5.231e-07 4.528e-07 -6.281 -6.344 -0.063 27.53 + H2SiO4-2 1.440e-13 8.343e-14 -12.842 -13.079 -0.237 (0) + SiF6-2 1.074e-29 6.168e-30 -28.969 -29.210 -0.241 41.68 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(283 K, 1 atm) - Amm(g) -7.93 -5.82 2.11 Amm + Amm(g) -7.96 -5.85 2.11 Amm Anhydrite -3.38 -7.51 -4.13 CaSO4 Aragonite 0.09 -8.17 -8.26 CaCO3 Arcanite -9.88 -11.97 -2.10 K2SO4 @@ -4646,7 +4646,7 @@ Si 7.098e-04 Rhodochrosite 0.31 -10.77 -11.08 MnCO3 Sepiolite -4.90 11.25 16.15 Mg2Si3O7.5OH:3H2O Sepiolite(d) -7.41 11.25 18.66 Mg2Si3O7.5OH:3H2O - Siderite 1.42 -9.37 -10.80 FeCO3 + Siderite 1.43 -9.37 -10.80 FeCO3 SiO2(a) -0.31 -3.15 -2.83 SiO2 Sylvite -6.91 -6.09 0.83 KCl Talc -4.65 18.45 23.10 Mg3Si4O10(OH)2 @@ -4667,7 +4667,7 @@ Initial solution 18. Elements Molality Moles Alkalinity 1.576e-02 1.576e-02 - Amm 1.504e-03 1.504e-03 + Amm 1.420e-03 1.420e-03 Ca 4.274e-03 4.274e-03 Cl 8.635e-03 8.635e-03 F 1.548e-05 1.548e-05 @@ -4686,20 +4686,20 @@ Initial solution 18. pH = 7.030 pe = 4.000 - Specific Conductance (µS/cm, 10°C) = 1670 + Specific Conductance (µS/cm, 10°C) = 1666 Density (g/cm³) = 1.00113 Volume (L) = 1.00091 - Viscosity (mPa s) = 1.30197 + Viscosity (mPa s) = 1.30198 Activity of water = 0.999 - Ionic strength (mol/kgw) = 3.024e-02 + Ionic strength (mol/kgw) = 3.020e-02 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 1.906e-02 Total CO2 (mol/kg) = 1.906e-02 Temperature (°C) = 10.50 - Electrical balance (eq) = 1.146e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 2.32 + Electrical balance (eq) = 1.062e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 2.16 Iterations = 12 (190 overall) - Total H = 1.110325e+02 + Total H = 1.110324e+02 Total O = 5.556362e+01 ---------------------------------Redox couples--------------------------------- @@ -4716,179 +4716,179 @@ Initial solution 18. H+ 1.065e-07 9.333e-08 -6.973 -7.030 -0.057 0.00 OH- 3.888e-08 3.292e-08 -7.410 -7.483 -0.072 -4.82 H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Amm 1.504e-03 - AmmH+ 1.501e-03 1.261e-03 -2.824 -2.899 -0.076 17.25 - Amm 2.600e-06 2.618e-06 -5.585 -5.582 0.003 23.55 - AmmHSO4- 2.351e-08 2.021e-08 -7.629 -7.694 -0.066 -11.59 +Amm 1.420e-03 + AmmH+ 1.418e-03 1.190e-03 -2.848 -2.924 -0.076 17.25 + Amm 2.455e-06 2.472e-06 -5.610 -5.607 0.003 23.55 + AmmHSO4- 2.221e-08 1.909e-08 -7.654 -7.719 -0.066 -11.60 C(4) 1.906e-02 HCO3- 1.515e-02 1.300e-02 -1.820 -1.886 -0.066 23.09 CO2 3.474e-03 3.490e-03 -2.459 -2.457 0.002 33.69 FeHCO3+ 1.414e-04 1.206e-04 -3.849 -3.919 -0.069 (0) - MgHCO3+ 1.105e-04 9.388e-05 -3.957 -4.027 -0.071 5.02 - NaHCO3 7.457e-05 7.561e-05 -4.127 -4.121 0.006 31.85 - CaHCO3+ 6.703e-05 5.776e-05 -4.174 -4.238 -0.065 122.01 + MgHCO3+ 1.105e-04 9.391e-05 -3.957 -4.027 -0.071 5.02 + NaHCO3 7.458e-05 7.563e-05 -4.127 -4.121 0.006 31.85 + CaHCO3+ 6.705e-05 5.778e-05 -4.174 -4.238 -0.065 122.01 CaCO3 1.412e-05 1.422e-05 -4.850 -4.847 0.003 -14.65 - FeCO3 1.015e-05 1.022e-05 -4.993 -4.990 0.003 (0) - CO3-2 8.465e-06 4.596e-06 -5.072 -5.338 -0.265 -5.62 - MnHCO3+ 7.062e-06 6.045e-06 -5.151 -5.219 -0.067 (0) - MgCO3 2.242e-06 2.258e-06 -5.649 -5.646 0.003 -17.07 - MnCO3 1.891e-06 1.905e-06 -5.723 -5.720 0.003 (0) - KHCO3 1.402e-06 1.402e-06 -5.853 -5.853 0.000 40.92 - (CO2)2 1.319e-07 1.328e-07 -6.880 -6.877 0.003 67.38 + FeCO3 1.016e-05 1.023e-05 -4.993 -4.990 0.003 (0) + CO3-2 8.463e-06 4.596e-06 -5.072 -5.338 -0.265 -5.62 + MnHCO3+ 7.063e-06 6.047e-06 -5.151 -5.218 -0.067 (0) + MgCO3 2.243e-06 2.258e-06 -5.649 -5.646 0.003 -17.07 + MnCO3 1.892e-06 1.905e-06 -5.723 -5.720 0.003 (0) + KHCO3 1.402e-06 1.403e-06 -5.853 -5.853 0.000 40.92 + (CO2)2 1.319e-07 1.329e-07 -6.880 -6.877 0.003 67.38 Ca 4.274e-03 - Ca+2 4.153e-03 2.256e-03 -2.382 -2.647 -0.265 -18.07 - CaHCO3+ 6.703e-05 5.776e-05 -4.174 -4.238 -0.065 122.01 - CaHPO4 3.565e-05 3.590e-05 -4.448 -4.445 0.003 (0) + Ca+2 4.153e-03 2.257e-03 -2.382 -2.647 -0.265 -18.07 + CaHCO3+ 6.705e-05 5.778e-05 -4.174 -4.238 -0.065 122.01 + CaHPO4 3.566e-05 3.591e-05 -4.448 -4.445 0.003 (0) CaCO3 1.412e-05 1.422e-05 -4.850 -4.847 0.003 -14.65 - CaH2PO4+ 3.168e-06 2.719e-06 -5.499 -5.566 -0.066 (0) - CaPO4- 7.955e-07 6.828e-07 -6.099 -6.166 -0.066 (0) - CaSO4 6.469e-07 6.514e-07 -6.189 -6.186 0.003 6.82 - CaOH+ 4.702e-09 4.009e-09 -8.328 -8.397 -0.069 (0) - CaHSO4+ 3.907e-13 3.331e-13 -12.408 -12.477 -0.069 (0) + CaH2PO4+ 3.169e-06 2.720e-06 -5.499 -5.565 -0.066 (0) + CaPO4- 7.957e-07 6.831e-07 -6.099 -6.166 -0.066 (0) + CaSO4 6.474e-07 6.519e-07 -6.189 -6.186 0.003 6.82 + CaOH+ 4.703e-09 4.010e-09 -8.328 -8.397 -0.069 (0) + CaHSO4+ 3.910e-13 3.333e-13 -12.408 -12.477 -0.069 (0) Cl 8.635e-03 Cl- 8.633e-03 7.326e-03 -2.064 -2.135 -0.071 17.52 - FeCl+ 1.100e-06 9.378e-07 -5.959 -6.028 -0.069 (0) + FeCl+ 1.100e-06 9.381e-07 -5.959 -6.028 -0.069 (0) MnCl+ 1.819e-07 1.557e-07 -6.740 -6.808 -0.067 -7.82 - MnCl2 4.945e-10 4.979e-10 -9.306 -9.303 0.003 108.27 + MnCl2 4.946e-10 4.981e-10 -9.306 -9.303 0.003 108.27 HCl 2.502e-10 2.577e-10 -9.602 -9.589 0.013 (0) MnCl3- 1.174e-12 1.005e-12 -11.930 -11.998 -0.067 44.02 - FeCl+2 9.763e-15 5.243e-15 -14.010 -14.280 -0.270 (0) - FeCl2+ 3.249e-16 2.781e-16 -15.488 -15.556 -0.067 (0) - FeCl3 2.023e-19 2.038e-19 -18.694 -18.691 0.003 (0) + FeCl+2 9.762e-15 5.244e-15 -14.010 -14.280 -0.270 (0) + FeCl2+ 3.250e-16 2.782e-16 -15.488 -15.556 -0.067 (0) + FeCl3 2.024e-19 2.039e-19 -18.694 -18.691 0.003 (0) F 1.548e-05 F- 1.491e-05 1.263e-05 -4.826 -4.899 -0.072 -1.54 - MgF+ 4.772e-07 4.071e-07 -6.321 -6.390 -0.069 -10.52 - NaF 7.429e-08 7.481e-08 -7.129 -7.126 0.003 6.58 - FeF+ 1.373e-08 1.171e-08 -7.862 -7.931 -0.069 (0) - HF 1.363e-09 1.372e-09 -8.866 -8.863 0.003 11.67 - MnF+ 5.324e-10 4.557e-10 -9.274 -9.341 -0.067 (0) - FeF+2 1.134e-12 6.090e-13 -11.945 -12.215 -0.270 (0) - FeF2+ 2.983e-13 2.554e-13 -12.525 -12.593 -0.067 (0) - HF2- 6.781e-14 5.781e-14 -13.169 -13.238 -0.069 21.25 - FeF3 4.819e-15 4.853e-15 -14.317 -14.314 0.003 (0) - SiF6-2 2.371e-30 1.274e-30 -29.625 -29.895 -0.270 41.71 + MgF+ 4.774e-07 4.072e-07 -6.321 -6.390 -0.069 -10.52 + NaF 7.430e-08 7.482e-08 -7.129 -7.126 0.003 6.58 + FeF+ 1.374e-08 1.171e-08 -7.862 -7.931 -0.069 (0) + HF 1.363e-09 1.372e-09 -8.866 -8.862 0.003 11.67 + MnF+ 5.324e-10 4.558e-10 -9.274 -9.341 -0.067 (0) + FeF+2 1.134e-12 6.092e-13 -11.945 -12.215 -0.270 (0) + FeF2+ 2.984e-13 2.555e-13 -12.525 -12.593 -0.067 (0) + HF2- 6.782e-14 5.782e-14 -13.169 -13.238 -0.069 21.25 + FeF3 4.821e-15 4.855e-15 -14.317 -14.314 0.003 (0) + SiF6-2 2.372e-30 1.274e-30 -29.625 -29.895 -0.270 41.71 Fe(2) 3.386e-04 - Fe+2 1.682e-04 9.274e-05 -3.774 -4.033 -0.259 -22.92 + Fe+2 1.682e-04 9.276e-05 -3.774 -4.033 -0.258 -22.92 FeHCO3+ 1.414e-04 1.206e-04 -3.849 -3.919 -0.069 (0) - FeHPO4 1.415e-05 1.424e-05 -4.849 -4.846 0.003 (0) - FeCO3 1.015e-05 1.022e-05 -4.993 -4.990 0.003 (0) - FeH2PO4+ 3.420e-06 2.936e-06 -5.466 -5.532 -0.066 (0) - FeCl+ 1.100e-06 9.378e-07 -5.959 -6.028 -0.069 (0) - FeOH+ 1.174e-07 1.005e-07 -6.930 -6.998 -0.067 (0) - FeSO4 2.256e-08 2.272e-08 -7.647 -7.644 0.003 38.08 - FeF+ 1.373e-08 1.171e-08 -7.862 -7.931 -0.069 (0) + FeHPO4 1.415e-05 1.425e-05 -4.849 -4.846 0.003 (0) + FeCO3 1.016e-05 1.023e-05 -4.993 -4.990 0.003 (0) + FeH2PO4+ 3.421e-06 2.937e-06 -5.466 -5.532 -0.066 (0) + FeCl+ 1.100e-06 9.381e-07 -5.959 -6.028 -0.069 (0) + FeOH+ 1.174e-07 1.006e-07 -6.930 -6.998 -0.067 (0) + FeSO4 2.257e-08 2.273e-08 -7.646 -7.643 0.003 38.08 + FeF+ 1.374e-08 1.171e-08 -7.862 -7.931 -0.069 (0) Fe(OH)2 2.417e-12 2.434e-12 -11.617 -11.614 0.003 (0) - FeHSO4+ 1.606e-14 1.369e-14 -13.794 -13.864 -0.069 (0) - Fe(OH)3- 9.736e-16 8.335e-16 -15.012 -15.079 -0.067 (0) + FeHSO4+ 1.607e-14 1.370e-14 -13.794 -13.863 -0.069 (0) + Fe(OH)3- 9.737e-16 8.336e-16 -15.012 -15.079 -0.067 (0) Fe(3) 4.038e-06 - Fe(OH)2+ 2.509e-06 2.153e-06 -5.601 -5.667 -0.066 (0) - Fe(OH)3 1.518e-06 1.528e-06 -5.819 -5.816 0.003 (0) - Fe(OH)4- 9.423e-09 8.088e-09 -8.026 -8.092 -0.066 (0) - FeOH+2 2.016e-09 1.083e-09 -8.695 -8.965 -0.270 (0) - FeH2PO4+2 1.203e-12 6.532e-13 -11.920 -12.185 -0.265 (0) - FeF+2 1.134e-12 6.090e-13 -11.945 -12.215 -0.270 (0) - FeF2+ 2.983e-13 2.554e-13 -12.525 -12.593 -0.067 (0) - FeHPO4+ 2.835e-13 2.427e-13 -12.547 -12.615 -0.067 (0) - Fe+3 1.261e-13 3.842e-14 -12.899 -13.415 -0.516 (0) - FeCl+2 9.763e-15 5.243e-15 -14.010 -14.280 -0.270 (0) - FeF3 4.819e-15 4.853e-15 -14.317 -14.314 0.003 (0) - Fe2(OH)2+4 7.607e-16 5.924e-17 -15.119 -16.227 -1.109 (0) - FeSO4+ 6.393e-16 5.472e-16 -15.194 -15.262 -0.067 (0) - FeCl2+ 3.249e-16 2.781e-16 -15.488 -15.556 -0.067 (0) - Fe3(OH)4+5 5.871e-18 1.088e-19 -17.231 -18.964 -1.732 (0) - FeCl3 2.023e-19 2.038e-19 -18.694 -18.691 0.003 (0) - Fe(SO4)2- 2.408e-20 2.053e-20 -19.618 -19.688 -0.069 (0) - FeHSO4+2 2.697e-22 1.425e-22 -21.569 -21.846 -0.277 (0) + Fe(OH)2+ 2.509e-06 2.154e-06 -5.601 -5.667 -0.066 (0) + Fe(OH)3 1.518e-06 1.529e-06 -5.819 -5.816 0.003 (0) + Fe(OH)4- 9.424e-09 8.090e-09 -8.026 -8.092 -0.066 (0) + FeOH+2 2.016e-09 1.083e-09 -8.696 -8.965 -0.270 (0) + FeH2PO4+2 1.203e-12 6.533e-13 -11.920 -12.185 -0.265 (0) + FeF+2 1.134e-12 6.092e-13 -11.945 -12.215 -0.270 (0) + FeF2+ 2.984e-13 2.555e-13 -12.525 -12.593 -0.067 (0) + FeHPO4+ 2.836e-13 2.428e-13 -12.547 -12.615 -0.067 (0) + Fe+3 1.261e-13 3.843e-14 -12.899 -13.415 -0.516 (0) + FeCl+2 9.762e-15 5.244e-15 -14.010 -14.280 -0.270 (0) + FeF3 4.821e-15 4.855e-15 -14.317 -14.314 0.003 (0) + Fe2(OH)2+4 7.599e-16 5.925e-17 -15.119 -16.227 -1.108 (0) + FeSO4+ 6.396e-16 5.476e-16 -15.194 -15.262 -0.067 (0) + FeCl2+ 3.250e-16 2.782e-16 -15.488 -15.556 -0.067 (0) + Fe3(OH)4+5 5.861e-18 1.088e-19 -17.232 -18.963 -1.731 (0) + FeCl3 2.024e-19 2.039e-19 -18.694 -18.691 0.003 (0) + Fe(SO4)2- 2.411e-20 2.056e-20 -19.618 -19.687 -0.069 (0) + FeHSO4+2 2.698e-22 1.426e-22 -21.569 -21.846 -0.277 (0) H(0) 1.425e-25 H2 7.127e-26 7.176e-26 -25.147 -25.144 0.003 28.62 K 3.664e-04 K+ 3.650e-04 3.093e-04 -3.438 -3.510 -0.072 8.53 - KHCO3 1.402e-06 1.402e-06 -5.853 -5.853 0.000 40.92 + KHCO3 1.402e-06 1.403e-06 -5.853 -5.853 0.000 40.92 KHPO4- 2.711e-08 2.327e-08 -7.567 -7.633 -0.066 39.50 - KSO4- 9.495e-09 8.259e-09 -8.022 -8.083 -0.061 12.52 + KSO4- 9.500e-09 8.264e-09 -8.022 -8.083 -0.061 12.52 Mg 1.294e-03 - Mg+2 1.165e-03 6.432e-04 -2.934 -3.192 -0.258 -20.91 - MgHCO3+ 1.105e-04 9.388e-05 -3.957 -4.027 -0.071 5.02 - MgHPO4 1.374e-05 1.384e-05 -4.862 -4.859 0.003 (0) - MgCO3 2.242e-06 2.258e-06 -5.649 -5.646 0.003 -17.07 - MgH2PO4+ 1.150e-06 9.873e-07 -5.939 -6.006 -0.066 (0) - MgF+ 4.772e-07 4.071e-07 -6.321 -6.390 -0.069 -10.52 - MgPO4- 3.059e-07 2.626e-07 -6.514 -6.581 -0.066 (0) - MgSO4 2.077e-07 2.106e-07 -6.683 -6.677 0.006 -14.22 - MgOH+ 7.304e-09 6.314e-09 -8.136 -8.200 -0.063 (0) - Mg(SO4)2-2 2.960e-12 1.677e-12 -11.529 -11.775 -0.247 9.77 + Mg+2 1.165e-03 6.434e-04 -2.934 -3.192 -0.258 -20.91 + MgHCO3+ 1.105e-04 9.391e-05 -3.957 -4.027 -0.071 5.02 + MgHPO4 1.375e-05 1.384e-05 -4.862 -4.859 0.003 (0) + MgCO3 2.243e-06 2.258e-06 -5.649 -5.646 0.003 -17.07 + MgH2PO4+ 1.150e-06 9.876e-07 -5.939 -6.005 -0.066 (0) + MgF+ 4.774e-07 4.072e-07 -6.321 -6.390 -0.069 -10.52 + MgPO4- 3.060e-07 2.627e-07 -6.514 -6.581 -0.066 (0) + MgSO4 2.078e-07 2.107e-07 -6.682 -6.676 0.006 -14.22 + MgOH+ 7.306e-09 6.315e-09 -8.136 -8.200 -0.063 (0) + Mg(SO4)2-2 2.962e-12 1.679e-12 -11.528 -11.775 -0.247 9.77 Mn(2) 1.860e-05 - Mn+2 9.463e-06 5.218e-06 -5.024 -5.283 -0.259 -19.56 - MnHCO3+ 7.062e-06 6.045e-06 -5.151 -5.219 -0.067 (0) - MnCO3 1.891e-06 1.905e-06 -5.723 -5.720 0.003 (0) + Mn+2 9.461e-06 5.218e-06 -5.024 -5.282 -0.258 -19.57 + MnHCO3+ 7.063e-06 6.047e-06 -5.151 -5.218 -0.067 (0) + MnCO3 1.892e-06 1.905e-06 -5.723 -5.720 0.003 (0) MnCl+ 1.819e-07 1.557e-07 -6.740 -6.808 -0.067 -7.82 - MnSO4 1.254e-09 1.263e-09 -8.902 -8.899 0.003 30.61 - MnF+ 5.324e-10 4.557e-10 -9.274 -9.341 -0.067 (0) - MnCl2 4.945e-10 4.979e-10 -9.306 -9.303 0.003 108.27 - MnOH+ 4.842e-10 4.145e-10 -9.315 -9.382 -0.067 (0) + MnSO4 1.255e-09 1.264e-09 -8.901 -8.898 0.003 30.61 + MnF+ 5.324e-10 4.558e-10 -9.274 -9.341 -0.067 (0) + MnCl2 4.946e-10 4.981e-10 -9.306 -9.303 0.003 108.27 + MnOH+ 4.843e-10 4.146e-10 -9.315 -9.382 -0.067 (0) MnCl3- 1.174e-12 1.005e-12 -11.930 -11.998 -0.067 44.02 Mn(NO3)2 1.250e-14 1.259e-14 -13.903 -13.900 0.003 45.79 - Mn(OH)3- 1.185e-19 1.015e-19 -18.926 -18.994 -0.067 (0) -Mn(3) 5.714e-28 - Mn+3 5.714e-28 1.741e-28 -27.243 -27.759 -0.516 (0) + Mn(OH)3- 1.186e-19 1.015e-19 -18.926 -18.994 -0.067 (0) +Mn(3) 5.712e-28 + Mn+3 5.712e-28 1.741e-28 -27.243 -27.759 -0.516 (0) N(3) 2.251e-05 - NO2- 2.251e-05 1.898e-05 -4.648 -4.722 -0.074 24.06 + NO2- 2.251e-05 1.899e-05 -4.648 -4.722 -0.074 24.06 N(5) 2.870e-05 NO3- 2.870e-05 2.420e-05 -4.542 -4.616 -0.074 27.85 Mn(NO3)2 1.250e-14 1.259e-14 -13.903 -13.900 0.003 45.79 Na 1.211e-02 Na+ 1.204e-02 1.030e-02 -1.919 -1.987 -0.068 -2.23 - NaHCO3 7.457e-05 7.561e-05 -4.127 -4.121 0.006 31.85 - NaHPO4- 9.024e-07 7.746e-07 -6.045 -6.111 -0.066 35.63 - NaSO4- 3.051e-07 2.620e-07 -6.516 -6.582 -0.066 -14.14 - NaF 7.429e-08 7.481e-08 -7.129 -7.126 0.003 6.58 - NaOH 3.366e-20 3.390e-20 -19.473 -19.470 0.003 (0) + NaHCO3 7.458e-05 7.563e-05 -4.127 -4.121 0.006 31.85 + NaHPO4- 9.025e-07 7.747e-07 -6.045 -6.111 -0.066 35.63 + NaSO4- 3.052e-07 2.622e-07 -6.515 -6.581 -0.066 -14.14 + NaF 7.430e-08 7.482e-08 -7.129 -7.126 0.003 6.58 + NaOH 3.367e-20 3.390e-20 -19.473 -19.470 0.003 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -47.014 -47.011 0.003 29.01 P 2.187e-04 - H2PO4- 7.359e-05 6.317e-05 -4.133 -4.200 -0.066 33.65 - HPO4-2 7.184e-05 3.858e-05 -4.144 -4.414 -0.270 7.47 - CaHPO4 3.565e-05 3.590e-05 -4.448 -4.445 0.003 (0) - FeHPO4 1.415e-05 1.424e-05 -4.849 -4.846 0.003 (0) - MgHPO4 1.374e-05 1.384e-05 -4.862 -4.859 0.003 (0) - FeH2PO4+ 3.420e-06 2.936e-06 -5.466 -5.532 -0.066 (0) - CaH2PO4+ 3.168e-06 2.719e-06 -5.499 -5.566 -0.066 (0) - MgH2PO4+ 1.150e-06 9.873e-07 -5.939 -6.006 -0.066 (0) - NaHPO4- 9.024e-07 7.746e-07 -6.045 -6.111 -0.066 35.63 - CaPO4- 7.955e-07 6.828e-07 -6.099 -6.166 -0.066 (0) - MgPO4- 3.059e-07 2.626e-07 -6.514 -6.581 -0.066 (0) + H2PO4- 7.359e-05 6.317e-05 -4.133 -4.199 -0.066 33.65 + HPO4-2 7.182e-05 3.858e-05 -4.144 -4.414 -0.270 7.47 + CaHPO4 3.566e-05 3.591e-05 -4.448 -4.445 0.003 (0) + FeHPO4 1.415e-05 1.425e-05 -4.849 -4.846 0.003 (0) + MgHPO4 1.375e-05 1.384e-05 -4.862 -4.859 0.003 (0) + FeH2PO4+ 3.421e-06 2.937e-06 -5.466 -5.532 -0.066 (0) + CaH2PO4+ 3.169e-06 2.720e-06 -5.499 -5.565 -0.066 (0) + MgH2PO4+ 1.150e-06 9.876e-07 -5.939 -6.005 -0.066 (0) + NaHPO4- 9.025e-07 7.747e-07 -6.045 -6.111 -0.066 35.63 + CaPO4- 7.957e-07 6.831e-07 -6.099 -6.166 -0.066 (0) + MgPO4- 3.060e-07 2.627e-07 -6.514 -6.581 -0.066 (0) KHPO4- 2.711e-08 2.327e-08 -7.567 -7.633 -0.066 39.50 H3PO4 7.187e-10 7.237e-10 -9.143 -9.140 0.003 46.42 - PO4-3 5.939e-10 1.374e-10 -9.226 -9.862 -0.636 -21.07 - FeH2PO4+2 1.203e-12 6.532e-13 -11.920 -12.185 -0.265 (0) - FeHPO4+ 2.835e-13 2.427e-13 -12.547 -12.615 -0.067 (0) + PO4-3 5.934e-10 1.374e-10 -9.227 -9.862 -0.635 -21.07 + FeH2PO4+2 1.203e-12 6.533e-13 -11.920 -12.185 -0.265 (0) + FeHPO4+ 2.836e-13 2.428e-13 -12.547 -12.615 -0.067 (0) S(6) 4.615e-06 - SO4-2 3.399e-06 1.820e-06 -5.469 -5.740 -0.271 17.54 - CaSO4 6.469e-07 6.514e-07 -6.189 -6.186 0.003 6.82 - NaSO4- 3.051e-07 2.620e-07 -6.516 -6.582 -0.066 -14.14 - MgSO4 2.077e-07 2.106e-07 -6.683 -6.677 0.006 -14.22 - AmmHSO4- 2.351e-08 2.021e-08 -7.629 -7.694 -0.066 -11.59 - FeSO4 2.256e-08 2.272e-08 -7.647 -7.644 0.003 38.08 - KSO4- 9.495e-09 8.259e-09 -8.022 -8.083 -0.061 12.52 - MnSO4 1.254e-09 1.263e-09 -8.902 -8.899 0.003 30.61 - HSO4- 1.440e-11 1.228e-11 -10.842 -10.911 -0.069 39.07 - Mg(SO4)2-2 2.960e-12 1.677e-12 -11.529 -11.775 -0.247 9.77 - CaHSO4+ 3.907e-13 3.331e-13 -12.408 -12.477 -0.069 (0) - FeHSO4+ 1.606e-14 1.369e-14 -13.794 -13.864 -0.069 (0) - FeSO4+ 6.393e-16 5.472e-16 -15.194 -15.262 -0.067 (0) - Fe(SO4)2- 2.408e-20 2.053e-20 -19.618 -19.688 -0.069 (0) - FeHSO4+2 2.697e-22 1.425e-22 -21.569 -21.846 -0.277 (0) + SO4-2 3.399e-06 1.821e-06 -5.469 -5.740 -0.271 17.54 + CaSO4 6.474e-07 6.519e-07 -6.189 -6.186 0.003 6.82 + NaSO4- 3.052e-07 2.622e-07 -6.515 -6.581 -0.066 -14.14 + MgSO4 2.078e-07 2.107e-07 -6.682 -6.676 0.006 -14.22 + FeSO4 2.257e-08 2.273e-08 -7.646 -7.643 0.003 38.08 + AmmHSO4- 2.221e-08 1.909e-08 -7.654 -7.719 -0.066 -11.60 + KSO4- 9.500e-09 8.264e-09 -8.022 -8.083 -0.061 12.52 + MnSO4 1.255e-09 1.264e-09 -8.901 -8.898 0.003 30.61 + HSO4- 1.441e-11 1.229e-11 -10.841 -10.911 -0.069 39.07 + Mg(SO4)2-2 2.962e-12 1.679e-12 -11.528 -11.775 -0.247 9.77 + CaHSO4+ 3.910e-13 3.333e-13 -12.408 -12.477 -0.069 (0) + FeHSO4+ 1.607e-14 1.370e-14 -13.794 -13.863 -0.069 (0) + FeSO4+ 6.396e-16 5.476e-16 -15.194 -15.262 -0.067 (0) + Fe(SO4)2- 2.411e-20 2.056e-20 -19.618 -19.687 -0.069 (0) + FeHSO4+2 2.698e-22 1.426e-22 -21.569 -21.846 -0.277 (0) Si 6.673e-04 H4SiO4 6.666e-04 6.712e-04 -3.176 -3.173 0.003 53.60 - H3SiO4- 7.158e-07 6.084e-07 -6.145 -6.216 -0.071 27.53 - H2SiO4-2 2.917e-13 1.583e-13 -12.535 -12.800 -0.265 (0) - SiF6-2 2.371e-30 1.274e-30 -29.625 -29.895 -0.270 41.71 + H3SiO4- 7.157e-07 6.084e-07 -6.145 -6.216 -0.071 27.53 + H2SiO4-2 2.916e-13 1.583e-13 -12.535 -12.800 -0.265 (0) + SiF6-2 2.372e-30 1.274e-30 -29.625 -29.895 -0.270 41.71 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(283 K, 1 atm) - Amm(g) -7.70 -5.58 2.12 Amm + Amm(g) -7.72 -5.61 2.12 Amm Anhydrite -4.26 -8.39 -4.13 CaSO4 Aragonite 0.27 -7.98 -8.26 CaCO3 Arcanite -10.66 -12.76 -2.10 K2SO4 @@ -4912,7 +4912,7 @@ Si 6.673e-04 Jarosite-K -5.02 -13.06 -8.04 KFe3(SO4)2(OH)6 Kieserite -7.63 -8.93 -1.31 MgSO4:H2O Manganite -5.53 19.81 25.34 MnOOH - Melanterite -7.37 -9.78 -2.40 FeSO4:7H2O + Melanterite -7.37 -9.77 -2.40 FeSO4:7H2O Mirabilite -7.78 -9.72 -1.94 Na2SO4:10H2O O2(g) -44.24 -47.01 -2.77 O2 Pyrochroite -6.42 8.78 15.20 Mn(OH)2 @@ -4942,7 +4942,7 @@ Initial solution 19. Elements Molality Moles Alkalinity 1.861e-02 1.861e-02 - Amm 1.028e-03 1.028e-03 + Amm 9.702e-04 9.702e-04 Ca 5.179e-03 5.179e-03 Cl 2.071e-02 2.071e-02 F 1.621e-05 1.621e-05 @@ -4961,18 +4961,18 @@ Initial solution 19. pH = 6.910 pe = 4.000 - Specific Conductance (µS/cm, 11°C) = 2650 + Specific Conductance (µS/cm, 11°C) = 2648 Density (g/cm³) = 1.00169 Volume (L) = 1.00125 - Viscosity (mPa s) = 1.28930 + Viscosity (mPa s) = 1.28931 Activity of water = 0.999 - Ionic strength (mol/kgw) = 4.441e-02 + Ionic strength (mol/kgw) = 4.438e-02 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 2.369e-02 Total CO2 (mol/kg) = 2.369e-02 Temperature (°C) = 11.00 - Electrical balance (eq) = -2.964e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -3.97 + Electrical balance (eq) = -3.021e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -4.05 Iterations = 11 (201 overall) Total H = 1.110346e+02 Total O = 5.557531e+01 @@ -4989,181 +4989,181 @@ Initial solution 19. Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.429e-07 1.230e-07 -6.845 -6.910 -0.065 0.00 - OH- 3.171e-08 2.609e-08 -7.499 -7.584 -0.085 -4.73 + OH- 3.170e-08 2.609e-08 -7.499 -7.584 -0.085 -4.73 H2O 5.551e+01 9.987e-01 1.744 -0.001 0.000 18.02 -Amm 1.028e-03 - AmmH+ 1.026e-03 8.348e-04 -2.989 -3.078 -0.090 17.34 - Amm 1.353e-06 1.367e-06 -5.869 -5.864 0.004 23.59 - AmmHSO4- 1.146e-08 9.621e-09 -7.941 -8.017 -0.076 -9.22 +Amm 9.702e-04 + AmmH+ 9.689e-04 7.882e-04 -3.014 -3.103 -0.090 17.34 + Amm 1.278e-06 1.291e-06 -5.893 -5.889 0.004 23.59 + AmmHSO4- 1.082e-08 9.087e-09 -7.966 -8.042 -0.076 -9.22 C(4) 2.369e-02 HCO3- 1.790e-02 1.500e-02 -1.747 -1.824 -0.077 23.21 - CO2 5.218e-03 5.253e-03 -2.282 -2.280 0.003 33.72 + CO2 5.218e-03 5.254e-03 -2.282 -2.280 0.003 33.72 MgHCO3+ 1.863e-04 1.541e-04 -3.730 -3.812 -0.082 5.07 NaHCO3 1.396e-04 1.425e-04 -3.855 -3.846 0.009 31.85 - FeHCO3+ 1.194e-04 9.929e-05 -3.923 -4.003 -0.080 (0) - CaHCO3+ 8.967e-05 7.556e-05 -4.047 -4.122 -0.074 122.06 + FeHCO3+ 1.194e-04 9.930e-05 -3.923 -4.003 -0.080 (0) + CaHCO3+ 8.969e-05 7.557e-05 -4.047 -4.122 -0.074 122.06 CaCO3 1.388e-05 1.402e-05 -4.858 -4.853 0.004 -14.65 - CO3-2 8.264e-06 4.080e-06 -5.083 -5.389 -0.306 -5.37 + CO3-2 8.263e-06 4.080e-06 -5.083 -5.389 -0.306 -5.37 MnHCO3+ 8.055e-06 6.728e-06 -5.094 -5.172 -0.078 (0) - FeCO3 6.413e-06 6.478e-06 -5.193 -5.189 0.004 (0) + FeCO3 6.413e-06 6.479e-06 -5.193 -5.188 0.004 (0) MgCO3 2.843e-06 2.872e-06 -5.546 -5.542 0.004 -17.07 KHCO3 2.630e-06 2.632e-06 -5.580 -5.580 0.000 40.92 MnCO3 1.614e-06 1.631e-06 -5.792 -5.788 0.004 (0) - (CO2)2 3.037e-07 3.069e-07 -6.518 -6.513 0.004 67.43 + (CO2)2 3.038e-07 3.069e-07 -6.517 -6.513 0.004 67.43 Ca 5.179e-03 - Ca+2 5.046e-03 2.497e-03 -2.297 -2.603 -0.305 -17.98 - CaHCO3+ 8.967e-05 7.556e-05 -4.047 -4.122 -0.074 122.06 - CaHPO4 2.537e-05 2.564e-05 -4.596 -4.591 0.004 (0) + Ca+2 5.046e-03 2.498e-03 -2.297 -2.602 -0.305 -17.98 + CaHCO3+ 8.969e-05 7.557e-05 -4.047 -4.122 -0.074 122.06 + CaHPO4 2.538e-05 2.564e-05 -4.596 -4.591 0.004 (0) CaCO3 1.388e-05 1.402e-05 -4.858 -4.853 0.004 -14.65 - CaH2PO4+ 3.045e-06 2.553e-06 -5.516 -5.593 -0.077 (0) - CaSO4 5.083e-07 5.135e-07 -6.294 -6.289 0.004 6.85 - CaPO4- 4.459e-07 3.737e-07 -6.351 -6.427 -0.077 (0) - CaOH+ 4.046e-09 3.365e-09 -8.393 -8.473 -0.080 (0) - CaHSO4+ 4.185e-13 3.480e-13 -12.378 -12.458 -0.080 (0) + CaH2PO4+ 3.046e-06 2.553e-06 -5.516 -5.593 -0.077 (0) + CaSO4 5.085e-07 5.138e-07 -6.294 -6.289 0.004 6.85 + CaPO4- 4.459e-07 3.738e-07 -6.351 -6.427 -0.077 (0) + CaOH+ 4.047e-09 3.365e-09 -8.393 -8.473 -0.080 (0) + CaHSO4+ 4.187e-13 3.482e-13 -12.378 -12.458 -0.080 (0) Cl 2.071e-02 Cl- 2.071e-02 1.709e-02 -1.684 -1.767 -0.083 17.59 FeCl+ 1.878e-06 1.562e-06 -5.726 -5.806 -0.080 (0) - MnCl+ 4.195e-07 3.503e-07 -6.377 -6.455 -0.078 -7.59 - MnCl2 2.587e-09 2.614e-09 -8.587 -8.583 0.004 107.30 - HCl 7.564e-10 7.901e-10 -9.121 -9.102 0.019 (0) - MnCl3- 1.473e-11 1.230e-11 -10.832 -10.910 -0.078 44.06 - FeCl+2 1.881e-14 9.157e-15 -13.726 -14.038 -0.313 (0) + MnCl+ 4.195e-07 3.504e-07 -6.377 -6.455 -0.078 -7.59 + MnCl2 2.588e-09 2.614e-09 -8.587 -8.583 0.004 107.30 + HCl 7.565e-10 7.901e-10 -9.121 -9.102 0.019 (0) + MnCl3- 1.473e-11 1.231e-11 -10.832 -10.910 -0.078 44.06 + FeCl+2 1.881e-14 9.158e-15 -13.726 -14.038 -0.313 (0) FeCl2+ 1.333e-15 1.114e-15 -14.875 -14.953 -0.078 (0) - FeCl3 1.884e-18 1.903e-18 -17.725 -17.721 0.004 (0) + FeCl3 1.884e-18 1.904e-18 -17.725 -17.720 0.004 (0) F 1.621e-05 F- 1.537e-05 1.265e-05 -4.813 -4.898 -0.085 -1.49 - MgF+ 7.045e-07 5.857e-07 -6.152 -6.232 -0.080 -10.50 + MgF+ 7.046e-07 5.858e-07 -6.152 -6.232 -0.080 -10.50 NaF 1.193e-07 1.205e-07 -6.923 -6.919 0.004 6.61 - FeF+ 1.007e-08 8.372e-09 -7.997 -8.077 -0.080 (0) + FeF+ 1.007e-08 8.373e-09 -7.997 -8.077 -0.080 (0) HF 1.809e-09 1.828e-09 -8.743 -8.738 0.004 11.71 - MnF+ 5.272e-10 4.403e-10 -9.278 -9.356 -0.078 (0) - FeF+2 9.300e-13 4.526e-13 -12.032 -12.344 -0.313 (0) - FeF2+ 2.291e-13 1.914e-13 -12.640 -12.718 -0.078 (0) - HF2- 9.329e-14 7.757e-14 -13.030 -13.110 -0.080 21.32 - FeF3 3.612e-15 3.649e-15 -14.442 -14.438 0.004 (0) + MnF+ 5.272e-10 4.404e-10 -9.278 -9.356 -0.078 (0) + FeF+2 9.300e-13 4.527e-13 -12.032 -12.344 -0.313 (0) + FeF2+ 2.292e-13 1.914e-13 -12.640 -12.718 -0.078 (0) + HF2- 9.330e-14 7.758e-14 -13.030 -13.110 -0.080 21.32 + FeF3 3.613e-15 3.650e-15 -14.442 -14.438 0.004 (0) SiF6-2 7.066e-30 3.439e-30 -29.151 -29.464 -0.313 41.90 Fe(2) 2.676e-04 - Fe+2 1.313e-04 6.619e-05 -3.882 -4.179 -0.298 -22.80 - FeHCO3+ 1.194e-04 9.929e-05 -3.923 -4.003 -0.080 (0) - FeHPO4 6.425e-06 6.491e-06 -5.192 -5.188 0.004 (0) - FeCO3 6.413e-06 6.478e-06 -5.193 -5.189 0.004 (0) + Fe+2 1.313e-04 6.620e-05 -3.882 -4.179 -0.297 -22.80 + FeHCO3+ 1.194e-04 9.930e-05 -3.923 -4.003 -0.080 (0) + FeHPO4 6.426e-06 6.492e-06 -5.192 -5.188 0.004 (0) + FeCO3 6.413e-06 6.479e-06 -5.193 -5.188 0.004 (0) FeH2PO4+ 2.098e-06 1.758e-06 -5.678 -5.755 -0.077 (0) FeCl+ 1.878e-06 1.562e-06 -5.726 -5.806 -0.080 (0) FeOH+ 6.788e-08 5.670e-08 -7.168 -7.246 -0.078 (0) FeSO4 1.150e-08 1.162e-08 -7.939 -7.935 0.004 37.26 - FeF+ 1.007e-08 8.372e-09 -7.997 -8.077 -0.080 (0) + FeF+ 1.007e-08 8.373e-09 -7.997 -8.077 -0.080 (0) Fe(OH)2 1.081e-12 1.092e-12 -11.966 -11.962 0.004 (0) - FeHSO4+ 1.109e-14 9.224e-15 -13.955 -14.035 -0.080 (0) - Fe(OH)3- 3.413e-16 2.850e-16 -15.467 -15.545 -0.078 (0) + FeHSO4+ 1.110e-14 9.227e-15 -13.955 -14.035 -0.080 (0) + Fe(OH)3- 3.413e-16 2.851e-16 -15.467 -15.545 -0.078 (0) Fe(3) 1.674e-06 - Fe(OH)2+ 1.146e-06 9.607e-07 -5.941 -6.017 -0.077 (0) - Fe(OH)3 5.242e-07 5.296e-07 -6.280 -6.276 0.004 (0) + Fe(OH)2+ 1.146e-06 9.608e-07 -5.941 -6.017 -0.077 (0) + Fe(OH)3 5.243e-07 5.297e-07 -6.280 -6.276 0.004 (0) Fe(OH)4- 2.592e-09 2.173e-09 -8.586 -8.663 -0.077 (0) FeOH+2 1.282e-09 6.239e-10 -8.892 -9.205 -0.313 (0) - FeF+2 9.300e-13 4.526e-13 -12.032 -12.344 -0.313 (0) - FeH2PO4+2 8.166e-13 4.032e-13 -12.088 -12.394 -0.306 (0) - FeF2+ 2.291e-13 1.914e-13 -12.640 -12.718 -0.078 (0) + FeF+2 9.300e-13 4.527e-13 -12.032 -12.344 -0.313 (0) + FeH2PO4+2 8.165e-13 4.032e-13 -12.088 -12.394 -0.306 (0) + FeF2+ 2.292e-13 1.914e-13 -12.640 -12.718 -0.078 (0) FeHPO4+ 1.390e-13 1.161e-13 -12.857 -12.935 -0.078 (0) Fe+3 1.085e-13 2.826e-14 -12.965 -13.549 -0.584 (0) - FeCl+2 1.881e-14 9.157e-15 -13.726 -14.038 -0.313 (0) - FeF3 3.612e-15 3.649e-15 -14.442 -14.438 0.004 (0) + FeCl+2 1.881e-14 9.158e-15 -13.726 -14.038 -0.313 (0) + FeF3 3.613e-15 3.650e-15 -14.442 -14.438 0.004 (0) FeCl2+ 1.333e-15 1.114e-15 -14.875 -14.953 -0.078 (0) - Fe2(OH)2+4 3.682e-16 1.922e-17 -15.434 -16.716 -1.282 (0) - FeSO4+ 3.461e-16 2.890e-16 -15.461 -15.539 -0.078 (0) - FeCl3 1.884e-18 1.903e-18 -17.725 -17.721 0.004 (0) - Fe3(OH)4+5 1.509e-18 1.496e-20 -17.821 -19.825 -2.004 (0) - Fe(SO4)2- 9.271e-21 7.709e-21 -20.033 -20.113 -0.080 (0) - FeHSO4+2 2.070e-22 9.893e-23 -21.684 -22.005 -0.321 (0) + Fe2(OH)2+4 3.680e-16 1.923e-17 -15.434 -16.716 -1.282 (0) + FeSO4+ 3.462e-16 2.891e-16 -15.461 -15.539 -0.078 (0) + FeCl3 1.884e-18 1.904e-18 -17.725 -17.720 0.004 (0) + Fe3(OH)4+5 1.507e-18 1.497e-20 -17.822 -19.825 -2.003 (0) + Fe(SO4)2- 9.276e-21 7.713e-21 -20.033 -20.113 -0.080 (0) + FeHSO4+2 2.070e-22 9.897e-23 -21.684 -22.005 -0.320 (0) H(0) 2.455e-25 H2 1.228e-25 1.240e-25 -24.911 -24.906 0.004 28.62 K 6.077e-04 - K+ 6.051e-04 4.986e-04 -3.218 -3.302 -0.084 8.58 + K+ 6.051e-04 4.987e-04 -3.218 -3.302 -0.084 8.58 KHCO3 2.630e-06 2.632e-06 -5.580 -5.580 0.000 40.92 KHPO4- 2.857e-08 2.395e-08 -7.544 -7.621 -0.077 39.49 - KSO4- 1.105e-08 9.448e-09 -7.956 -8.025 -0.068 12.60 + KSO4- 1.106e-08 9.451e-09 -7.956 -8.025 -0.068 12.60 Mg 2.013e-03 - Mg+2 1.808e-03 9.145e-04 -2.743 -3.039 -0.296 -20.86 + Mg+2 1.808e-03 9.147e-04 -2.743 -3.039 -0.296 -20.86 MgHCO3+ 1.863e-04 1.541e-04 -3.730 -3.812 -0.082 5.07 - MgHPO4 1.256e-05 1.269e-05 -4.901 -4.896 0.004 (0) + MgHPO4 1.257e-05 1.270e-05 -4.901 -4.896 0.004 (0) MgCO3 2.843e-06 2.872e-06 -5.546 -5.542 0.004 -17.07 - MgH2PO4+ 1.420e-06 1.190e-06 -5.848 -5.924 -0.077 (0) - MgF+ 7.045e-07 5.857e-07 -6.152 -6.232 -0.080 -10.50 - MgPO4- 2.203e-07 1.846e-07 -6.657 -6.734 -0.077 (0) - MgSO4 2.108e-07 2.151e-07 -6.676 -6.667 0.009 -13.94 - MgOH+ 8.456e-09 7.154e-09 -8.073 -8.145 -0.073 (0) - Mg(SO4)2-2 2.301e-12 1.203e-12 -11.638 -11.920 -0.282 12.04 + MgH2PO4+ 1.420e-06 1.191e-06 -5.848 -5.924 -0.077 (0) + MgF+ 7.046e-07 5.858e-07 -6.152 -6.232 -0.080 -10.50 + MgPO4- 2.203e-07 1.847e-07 -6.657 -6.734 -0.077 (0) + MgSO4 2.109e-07 2.152e-07 -6.676 -6.667 0.009 -13.94 + MgOH+ 8.457e-09 7.155e-09 -8.073 -8.145 -0.073 (0) + Mg(SO4)2-2 2.302e-12 1.204e-12 -11.638 -11.919 -0.282 12.04 Mn(2) 2.008e-05 - Mn+2 9.984e-06 5.032e-06 -5.001 -5.298 -0.298 -19.25 + Mn+2 9.983e-06 5.032e-06 -5.001 -5.298 -0.297 -19.25 MnHCO3+ 8.055e-06 6.728e-06 -5.094 -5.172 -0.078 (0) MnCO3 1.614e-06 1.631e-06 -5.792 -5.788 0.004 (0) - MnCl+ 4.195e-07 3.503e-07 -6.377 -6.455 -0.078 -7.59 - MnCl2 2.587e-09 2.614e-09 -8.587 -8.583 0.004 107.30 - MnSO4 8.641e-10 8.729e-10 -9.063 -9.059 0.004 30.26 - MnF+ 5.272e-10 4.403e-10 -9.278 -9.356 -0.078 (0) + MnCl+ 4.195e-07 3.504e-07 -6.377 -6.455 -0.078 -7.59 + MnCl2 2.588e-09 2.614e-09 -8.587 -8.583 0.004 107.30 + MnSO4 8.644e-10 8.732e-10 -9.063 -9.059 0.004 30.26 + MnF+ 5.272e-10 4.404e-10 -9.278 -9.356 -0.078 (0) MnOH+ 3.796e-10 3.171e-10 -9.421 -9.499 -0.078 (0) - MnCl3- 1.473e-11 1.230e-11 -10.832 -10.910 -0.078 44.06 - Mn(NO3)2 4.590e-15 4.637e-15 -14.338 -14.334 0.004 45.59 + MnCl3- 1.473e-11 1.231e-11 -10.832 -10.910 -0.078 44.06 + Mn(NO3)2 4.591e-15 4.638e-15 -14.338 -14.334 0.004 45.59 Mn(OH)3- 5.109e-20 4.267e-20 -19.292 -19.370 -0.078 (0) -Mn(3) 6.985e-28 - Mn+3 6.985e-28 1.820e-28 -27.156 -27.740 -0.584 (0) +Mn(3) 6.984e-28 + Mn+3 6.984e-28 1.820e-28 -27.156 -27.740 -0.584 (0) N(3) 1.104e-05 - NO2- 1.104e-05 9.035e-06 -4.957 -5.044 -0.087 24.13 + NO2- 1.104e-05 9.036e-06 -4.957 -5.044 -0.087 24.13 N(5) 1.829e-05 NO3- 1.829e-05 1.497e-05 -4.738 -4.825 -0.087 27.97 - Mn(NO3)2 4.590e-15 4.637e-15 -14.338 -14.334 0.004 45.59 + Mn(NO3)2 4.591e-15 4.638e-15 -14.338 -14.334 0.004 45.59 Na 1.998e-02 Na+ 1.983e-02 1.656e-02 -1.703 -1.781 -0.078 -2.13 NaHCO3 1.396e-04 1.425e-04 -3.855 -3.846 0.009 31.85 - NaHPO4- 9.488e-07 7.953e-07 -6.023 -6.099 -0.077 36.46 - NaSO4- 3.586e-07 3.008e-07 -6.445 -6.522 -0.076 -12.23 + NaHPO4- 9.488e-07 7.954e-07 -6.023 -6.099 -0.077 36.46 + NaSO4- 3.587e-07 3.009e-07 -6.445 -6.522 -0.076 -12.24 NaF 1.193e-07 1.205e-07 -6.923 -6.919 0.004 6.61 NaOH 4.276e-20 4.320e-20 -19.369 -19.365 0.004 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -47.313 -47.309 0.004 29.07 P 1.664e-04 H2PO4- 6.323e-05 5.300e-05 -4.199 -4.276 -0.077 33.69 - HPO4-2 5.062e-05 2.463e-05 -4.296 -4.608 -0.313 7.60 - CaHPO4 2.537e-05 2.564e-05 -4.596 -4.591 0.004 (0) - MgHPO4 1.256e-05 1.269e-05 -4.901 -4.896 0.004 (0) - FeHPO4 6.425e-06 6.491e-06 -5.192 -5.188 0.004 (0) - CaH2PO4+ 3.045e-06 2.553e-06 -5.516 -5.593 -0.077 (0) + HPO4-2 5.061e-05 2.463e-05 -4.296 -4.608 -0.313 7.60 + CaHPO4 2.538e-05 2.564e-05 -4.596 -4.591 0.004 (0) + MgHPO4 1.257e-05 1.270e-05 -4.901 -4.896 0.004 (0) + FeHPO4 6.426e-06 6.492e-06 -5.192 -5.188 0.004 (0) + CaH2PO4+ 3.046e-06 2.553e-06 -5.516 -5.593 -0.077 (0) FeH2PO4+ 2.098e-06 1.758e-06 -5.678 -5.755 -0.077 (0) - MgH2PO4+ 1.420e-06 1.190e-06 -5.848 -5.924 -0.077 (0) - NaHPO4- 9.488e-07 7.953e-07 -6.023 -6.099 -0.077 36.46 - CaPO4- 4.459e-07 3.737e-07 -6.351 -6.427 -0.077 (0) - MgPO4- 2.203e-07 1.846e-07 -6.657 -6.734 -0.077 (0) + MgH2PO4+ 1.420e-06 1.191e-06 -5.848 -5.924 -0.077 (0) + NaHPO4- 9.488e-07 7.954e-07 -6.023 -6.099 -0.077 36.46 + CaPO4- 4.459e-07 3.738e-07 -6.351 -6.427 -0.077 (0) + MgPO4- 2.203e-07 1.847e-07 -6.657 -6.734 -0.077 (0) KHPO4- 2.857e-08 2.395e-08 -7.544 -7.621 -0.077 39.49 H3PO4 7.976e-10 8.058e-10 -9.098 -9.094 0.004 46.46 - PO4-3 3.713e-10 6.731e-11 -9.430 -10.172 -0.742 -20.83 - FeH2PO4+2 8.166e-13 4.032e-13 -12.088 -12.394 -0.306 (0) + PO4-3 3.712e-10 6.731e-11 -9.430 -10.172 -0.741 -20.83 + FeH2PO4+2 8.165e-13 4.032e-13 -12.088 -12.394 -0.306 (0) FeHPO4+ 1.390e-13 1.161e-13 -12.857 -12.935 -0.078 (0) S(6) 3.776e-06 - SO4-2 2.664e-06 1.291e-06 -5.575 -5.889 -0.315 18.78 - CaSO4 5.083e-07 5.135e-07 -6.294 -6.289 0.004 6.85 - NaSO4- 3.586e-07 3.008e-07 -6.445 -6.522 -0.076 -12.23 - MgSO4 2.108e-07 2.151e-07 -6.676 -6.667 0.009 -13.94 + SO4-2 2.664e-06 1.291e-06 -5.574 -5.889 -0.314 18.78 + CaSO4 5.085e-07 5.138e-07 -6.294 -6.289 0.004 6.85 + NaSO4- 3.587e-07 3.009e-07 -6.445 -6.522 -0.076 -12.24 + MgSO4 2.109e-07 2.152e-07 -6.676 -6.667 0.009 -13.94 FeSO4 1.150e-08 1.162e-08 -7.939 -7.935 0.004 37.26 - AmmHSO4- 1.146e-08 9.621e-09 -7.941 -8.017 -0.076 -9.22 - KSO4- 1.105e-08 9.448e-09 -7.956 -8.025 -0.068 12.60 - MnSO4 8.641e-10 8.729e-10 -9.063 -9.059 0.004 30.26 + KSO4- 1.106e-08 9.451e-09 -7.956 -8.025 -0.068 12.60 + AmmHSO4- 1.082e-08 9.087e-09 -7.966 -8.042 -0.076 -9.22 + MnSO4 8.644e-10 8.732e-10 -9.063 -9.059 0.004 30.26 HSO4- 1.394e-11 1.159e-11 -10.856 -10.936 -0.080 39.16 - Mg(SO4)2-2 2.301e-12 1.203e-12 -11.638 -11.920 -0.282 12.04 - CaHSO4+ 4.185e-13 3.480e-13 -12.378 -12.458 -0.080 (0) - FeHSO4+ 1.109e-14 9.224e-15 -13.955 -14.035 -0.080 (0) - FeSO4+ 3.461e-16 2.890e-16 -15.461 -15.539 -0.078 (0) - Fe(SO4)2- 9.271e-21 7.709e-21 -20.033 -20.113 -0.080 (0) - FeHSO4+2 2.070e-22 9.893e-23 -21.684 -22.005 -0.321 (0) + Mg(SO4)2-2 2.302e-12 1.204e-12 -11.638 -11.919 -0.282 12.04 + CaHSO4+ 4.187e-13 3.482e-13 -12.378 -12.458 -0.080 (0) + FeHSO4+ 1.110e-14 9.227e-15 -13.955 -14.035 -0.080 (0) + FeSO4+ 3.462e-16 2.891e-16 -15.461 -15.539 -0.078 (0) + Fe(SO4)2- 9.276e-21 7.713e-21 -20.033 -20.113 -0.080 (0) + FeHSO4+2 2.070e-22 9.897e-23 -21.684 -22.005 -0.320 (0) Si 6.178e-04 H4SiO4 6.173e-04 6.236e-04 -3.210 -3.205 0.004 53.53 H3SiO4- 5.294e-07 4.379e-07 -6.276 -6.359 -0.082 27.59 - H2SiO4-2 1.820e-13 8.984e-14 -12.740 -13.047 -0.306 (0) + H2SiO4-2 1.819e-13 8.984e-14 -12.740 -13.047 -0.306 (0) SiF6-2 7.066e-30 3.439e-30 -29.151 -29.464 -0.313 41.90 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(284 K, 1 atm) - Amm(g) -7.97 -5.86 2.10 Amm + Amm(g) -7.99 -5.89 2.10 Amm Anhydrite -4.36 -8.49 -4.13 CaSO4 Aragonite 0.27 -7.99 -8.26 CaCO3 Arcanite -10.40 -12.49 -2.09 K2SO4 @@ -5217,7 +5217,7 @@ Initial solution 20. Elements Molality Moles Alkalinity 1.974e-02 1.974e-02 - Amm 9.528e-04 9.528e-04 + Amm 8.995e-04 8.995e-04 Ca 6.283e-03 6.283e-03 Cl 2.642e-02 2.642e-02 F 2.078e-05 2.078e-05 @@ -5236,20 +5236,20 @@ Initial solution 20. pH = 6.930 pe = 4.000 - Specific Conductance (µS/cm, 11°C) = 3288 + Specific Conductance (µS/cm, 11°C) = 3286 Density (g/cm³) = 1.00208 Volume (L) = 1.00137 Viscosity (mPa s) = 1.28114 Activity of water = 0.998 - Ionic strength (mol/kgw) = 5.488e-02 + Ionic strength (mol/kgw) = 5.485e-02 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 2.475e-02 Total CO2 (mol/kg) = 2.475e-02 Temperature (°C) = 11.30 - Electrical balance (eq) = 8.745e-04 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.95 + Electrical balance (eq) = 8.213e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.89 Iterations = 11 (212 overall) - Total H = 1.110356e+02 + Total H = 1.110355e+02 Total O = 5.557886e+01 ---------------------------------Redox couples--------------------------------- @@ -5266,130 +5266,130 @@ Initial solution 20. H+ 1.378e-07 1.175e-07 -6.861 -6.930 -0.069 0.00 OH- 3.467e-08 2.804e-08 -7.460 -7.552 -0.092 -4.68 H2O 5.551e+01 9.985e-01 1.744 -0.001 0.000 18.02 -Amm 9.528e-04 - AmmH+ 9.512e-04 7.589e-04 -3.022 -3.120 -0.098 17.39 - Amm 1.316e-06 1.332e-06 -5.881 -5.875 0.005 23.61 - AmmHSO4- 2.847e-07 2.356e-07 -6.546 -6.628 -0.082 -7.82 +Amm 8.995e-04 + AmmH+ 8.980e-04 7.165e-04 -3.047 -3.145 -0.098 17.38 + Amm 1.242e-06 1.258e-06 -5.906 -5.900 0.005 23.61 + AmmHSO4- 2.689e-07 2.224e-07 -6.570 -6.653 -0.082 -7.83 C(4) 2.475e-02 HCO3- 1.889e-02 1.561e-02 -1.724 -1.807 -0.083 23.29 - CO2 5.146e-03 5.189e-03 -2.289 -2.285 0.004 33.73 - MgHCO3+ 2.472e-04 2.012e-04 -3.607 -3.696 -0.089 5.09 + CO2 5.146e-03 5.190e-03 -2.288 -2.285 0.004 33.73 + MgHCO3+ 2.473e-04 2.012e-04 -3.607 -3.696 -0.089 5.09 NaHCO3 1.961e-04 2.011e-04 -3.708 -3.697 0.011 31.85 - CaHCO3+ 1.100e-04 9.145e-05 -3.959 -4.039 -0.080 122.09 - FeHCO3+ 1.068e-04 8.751e-05 -3.971 -4.058 -0.086 (0) - CaCO3 1.748e-05 1.771e-05 -4.757 -4.752 0.005 -14.65 - MnHCO3+ 9.816e-06 8.080e-06 -5.008 -5.093 -0.085 (0) - CO3-2 9.606e-06 4.484e-06 -5.017 -5.348 -0.331 -5.21 + CaHCO3+ 1.100e-04 9.147e-05 -3.959 -4.039 -0.080 122.09 + FeHCO3+ 1.068e-04 8.752e-05 -3.971 -4.058 -0.086 (0) + CaCO3 1.749e-05 1.771e-05 -4.757 -4.752 0.005 -14.65 + MnHCO3+ 9.817e-06 8.080e-06 -5.008 -5.093 -0.085 (0) + CO3-2 9.605e-06 4.485e-06 -5.017 -5.348 -0.331 -5.21 FeCO3 5.954e-06 6.030e-06 -5.225 -5.220 0.005 (0) - MgCO3 3.926e-06 3.976e-06 -5.406 -5.401 0.005 -17.07 + MgCO3 3.927e-06 3.977e-06 -5.406 -5.400 0.005 -17.07 KHCO3 3.812e-06 3.816e-06 -5.419 -5.418 0.001 40.93 - MnCO3 2.042e-06 2.068e-06 -5.690 -5.684 0.005 (0) + MnCO3 2.043e-06 2.069e-06 -5.690 -5.684 0.005 (0) (CO2)2 2.991e-07 3.029e-07 -6.524 -6.519 0.005 67.47 Ca 6.283e-03 Ca+2 6.108e-03 2.863e-03 -2.214 -2.543 -0.329 -17.92 - CaHCO3+ 1.100e-04 9.145e-05 -3.959 -4.039 -0.080 122.09 - CaHPO4 2.740e-05 2.775e-05 -4.562 -4.557 0.005 (0) - CaCO3 1.748e-05 1.771e-05 -4.757 -4.752 0.005 -14.65 - CaSO4 1.557e-05 1.577e-05 -4.808 -4.802 0.005 6.86 - CaH2PO4+ 3.187e-06 2.634e-06 -5.497 -5.579 -0.083 (0) - CaPO4- 5.157e-07 4.263e-07 -6.288 -6.370 -0.083 (0) - CaOH+ 4.927e-09 4.038e-09 -8.307 -8.394 -0.086 (0) - CaHSO4+ 1.249e-11 1.024e-11 -10.903 -10.990 -0.086 (0) + CaHCO3+ 1.100e-04 9.147e-05 -3.959 -4.039 -0.080 122.09 + CaHPO4 2.741e-05 2.775e-05 -4.562 -4.557 0.005 (0) + CaCO3 1.749e-05 1.771e-05 -4.757 -4.752 0.005 -14.65 + CaSO4 1.558e-05 1.577e-05 -4.808 -4.802 0.005 6.86 + CaH2PO4+ 3.187e-06 2.635e-06 -5.497 -5.579 -0.083 (0) + CaPO4- 5.158e-07 4.264e-07 -6.288 -6.370 -0.083 (0) + CaOH+ 4.928e-09 4.038e-09 -8.307 -8.394 -0.086 (0) + CaHSO4+ 1.250e-11 1.024e-11 -10.903 -10.990 -0.086 (0) Cl 2.642e-02 Cl- 2.642e-02 2.145e-02 -1.578 -1.669 -0.091 17.63 - FeCl+ 2.025e-06 1.659e-06 -5.694 -5.780 -0.086 (0) - MnCl+ 6.163e-07 5.073e-07 -6.210 -6.295 -0.085 -7.45 - MnCl2 4.690e-09 4.749e-09 -8.329 -8.323 0.005 106.73 + FeCl+ 2.025e-06 1.660e-06 -5.694 -5.780 -0.086 (0) + MnCl+ 6.164e-07 5.074e-07 -6.210 -6.295 -0.085 -7.45 + MnCl2 4.690e-09 4.750e-09 -8.329 -8.323 0.005 106.73 HCl 8.956e-10 9.451e-10 -9.048 -9.025 0.023 (0) - MnCl3- 3.408e-11 2.805e-11 -10.467 -10.552 -0.085 44.09 + MnCl3- 3.409e-11 2.806e-11 -10.467 -10.552 -0.085 44.09 FeCl+2 2.181e-14 1.001e-14 -13.661 -13.999 -0.338 (0) FeCl2+ 1.837e-15 1.512e-15 -14.736 -14.820 -0.085 (0) - FeCl3 3.202e-18 3.243e-18 -17.495 -17.489 0.005 (0) + FeCl3 3.203e-18 3.243e-18 -17.494 -17.489 0.005 (0) F 2.078e-05 F- 1.945e-05 1.573e-05 -4.711 -4.803 -0.092 -1.46 - MgF+ 1.122e-06 9.186e-07 -5.950 -6.037 -0.087 -10.48 + MgF+ 1.122e-06 9.188e-07 -5.950 -6.037 -0.087 -10.48 NaF 1.987e-07 2.013e-07 -6.702 -6.696 0.005 6.63 - FeF+ 1.076e-08 8.815e-09 -7.968 -8.055 -0.086 (0) + FeF+ 1.076e-08 8.816e-09 -7.968 -8.055 -0.086 (0) HF 2.154e-09 2.181e-09 -8.667 -8.661 0.005 11.73 - MnF+ 7.676e-10 6.318e-10 -9.115 -9.199 -0.085 (0) - FeF+2 1.063e-12 4.877e-13 -11.974 -12.312 -0.338 (0) - FeF2+ 3.128e-13 2.574e-13 -12.505 -12.589 -0.085 (0) + MnF+ 7.676e-10 6.319e-10 -9.115 -9.199 -0.085 (0) + FeF+2 1.062e-12 4.878e-13 -11.974 -12.312 -0.338 (0) + FeF2+ 3.128e-13 2.575e-13 -12.505 -12.589 -0.085 (0) HF2- 1.410e-13 1.155e-13 -12.851 -12.937 -0.086 21.37 - FeF3 6.035e-15 6.112e-15 -14.219 -14.214 0.005 (0) - SiF6-2 2.191e-29 1.006e-29 -28.659 -28.997 -0.338 42.02 + FeF3 6.036e-15 6.113e-15 -14.219 -14.214 0.005 (0) + SiF6-2 2.192e-29 1.006e-29 -28.659 -28.997 -0.338 42.02 Fe(2) 2.390e-04 Fe+2 1.172e-04 5.605e-05 -3.931 -4.251 -0.320 -22.72 - FeHCO3+ 1.068e-04 8.751e-05 -3.971 -4.058 -0.086 (0) + FeHCO3+ 1.068e-04 8.752e-05 -3.971 -4.058 -0.086 (0) FeCO3 5.954e-06 6.030e-06 -5.225 -5.220 0.005 (0) FeHPO4 5.094e-06 5.159e-06 -5.293 -5.287 0.005 (0) - FeCl+ 2.025e-06 1.659e-06 -5.694 -5.780 -0.086 (0) - FeH2PO4+ 1.611e-06 1.332e-06 -5.793 -5.876 -0.083 (0) - FeSO4 2.611e-07 2.644e-07 -6.583 -6.578 0.005 36.77 - FeOH+ 6.258e-08 5.151e-08 -7.204 -7.288 -0.085 (0) - FeF+ 1.076e-08 8.815e-09 -7.968 -8.055 -0.086 (0) + FeCl+ 2.025e-06 1.660e-06 -5.694 -5.780 -0.086 (0) + FeH2PO4+ 1.611e-06 1.332e-06 -5.793 -5.875 -0.083 (0) + FeSO4 2.612e-07 2.645e-07 -6.583 -6.578 0.005 36.77 + FeOH+ 6.259e-08 5.152e-08 -7.204 -7.288 -0.085 (0) + FeF+ 1.076e-08 8.816e-09 -7.968 -8.055 -0.086 (0) Fe(OH)2 1.055e-12 1.069e-12 -11.977 -11.971 0.005 (0) - FeHSO4+ 2.446e-13 2.004e-13 -12.612 -12.698 -0.086 (0) - Fe(OH)3- 3.560e-16 2.930e-16 -15.449 -15.533 -0.085 (0) + FeHSO4+ 2.447e-13 2.005e-13 -12.611 -12.698 -0.086 (0) + Fe(OH)3- 3.560e-16 2.931e-16 -15.449 -15.533 -0.085 (0) Fe(3) 1.680e-06 - Fe(OH)2+ 1.134e-06 9.372e-07 -5.945 -6.028 -0.083 (0) - Fe(OH)3 5.418e-07 5.487e-07 -6.266 -6.261 0.005 (0) + Fe(OH)2+ 1.134e-06 9.373e-07 -5.945 -6.028 -0.083 (0) + Fe(OH)3 5.419e-07 5.488e-07 -6.266 -6.261 0.005 (0) Fe(OH)4- 2.889e-09 2.388e-09 -8.539 -8.622 -0.083 (0) FeOH+2 1.251e-09 5.742e-10 -8.903 -9.241 -0.338 (0) - FeF+2 1.063e-12 4.877e-13 -11.974 -12.312 -0.338 (0) + FeF+2 1.062e-12 4.878e-13 -11.974 -12.312 -0.338 (0) FeH2PO4+2 6.662e-13 3.110e-13 -12.176 -12.507 -0.331 (0) - FeF2+ 3.128e-13 2.574e-13 -12.505 -12.589 -0.085 (0) - FeHPO4+ 1.153e-13 9.494e-14 -12.938 -13.023 -0.085 (0) + FeF2+ 3.128e-13 2.575e-13 -12.505 -12.589 -0.085 (0) + FeHPO4+ 1.153e-13 9.495e-14 -12.938 -13.023 -0.085 (0) Fe+3 1.023e-13 2.437e-14 -12.990 -13.613 -0.623 (0) FeCl+2 2.181e-14 1.001e-14 -13.661 -13.999 -0.338 (0) - FeSO4+ 8.149e-15 6.707e-15 -14.089 -14.173 -0.085 (0) - FeF3 6.035e-15 6.112e-15 -14.219 -14.214 0.005 (0) + FeSO4+ 8.151e-15 6.709e-15 -14.089 -14.173 -0.085 (0) + FeF3 6.036e-15 6.113e-15 -14.219 -14.214 0.005 (0) FeCl2+ 1.837e-15 1.512e-15 -14.736 -14.820 -0.085 (0) - Fe2(OH)2+4 3.884e-16 1.606e-17 -15.411 -16.794 -1.383 (0) - Fe(SO4)2- 5.840e-18 4.786e-18 -17.234 -17.320 -0.086 (0) - FeCl3 3.202e-18 3.243e-18 -17.495 -17.489 0.005 (0) - Fe3(OH)4+5 1.717e-18 1.183e-20 -17.765 -19.927 -2.162 (0) - FeHSO4+2 4.854e-21 2.189e-21 -20.314 -20.660 -0.346 (0) + Fe2(OH)2+4 3.882e-16 1.606e-17 -15.411 -16.794 -1.383 (0) + Fe(SO4)2- 5.842e-18 4.788e-18 -17.233 -17.320 -0.086 (0) + FeCl3 3.203e-18 3.243e-18 -17.494 -17.489 0.005 (0) + Fe3(OH)4+5 1.716e-18 1.183e-20 -17.766 -19.927 -2.161 (0) + FeHSO4+2 4.855e-21 2.190e-21 -20.314 -20.660 -0.346 (0) H(0) 2.227e-25 H2 1.113e-25 1.127e-25 -24.953 -24.948 0.005 28.62 K 8.569e-04 K+ 8.526e-04 6.909e-04 -3.069 -3.161 -0.091 8.62 KHCO3 3.812e-06 3.816e-06 -5.419 -5.418 0.001 40.93 - KSO4- 4.132e-07 3.499e-07 -6.384 -6.456 -0.072 12.65 + KSO4- 4.133e-07 3.500e-07 -6.384 -6.456 -0.072 12.65 KHPO4- 3.768e-08 3.114e-08 -7.424 -7.507 -0.083 39.49 Mg 2.662e-03 - Mg+2 2.385e-03 1.147e-03 -2.622 -2.941 -0.318 -20.82 - MgHCO3+ 2.472e-04 2.012e-04 -3.607 -3.696 -0.089 5.09 + Mg+2 2.385e-03 1.147e-03 -2.622 -2.940 -0.318 -20.82 + MgHCO3+ 2.473e-04 2.012e-04 -3.607 -3.696 -0.089 5.09 MgHPO4 1.484e-05 1.503e-05 -4.829 -4.823 0.005 (0) - MgSO4 7.083e-06 7.264e-06 -5.150 -5.139 0.011 -13.78 - MgCO3 3.926e-06 3.976e-06 -5.406 -5.401 0.005 -17.07 + MgSO4 7.085e-06 7.267e-06 -5.150 -5.139 0.011 -13.78 + MgCO3 3.927e-06 3.977e-06 -5.406 -5.400 0.005 -17.07 MgH2PO4+ 1.626e-06 1.344e-06 -5.789 -5.872 -0.083 (0) - MgF+ 1.122e-06 9.186e-07 -5.950 -6.037 -0.087 -10.48 - MgPO4- 2.787e-07 2.303e-07 -6.555 -6.638 -0.083 (0) - MgOH+ 1.158e-08 9.675e-09 -7.936 -8.014 -0.078 (0) - Mg(SO4)2-2 2.161e-09 1.078e-09 -8.665 -8.967 -0.302 13.33 + MgF+ 1.122e-06 9.188e-07 -5.950 -6.037 -0.087 -10.48 + MgPO4- 2.787e-07 2.304e-07 -6.555 -6.638 -0.083 (0) + MgOH+ 1.158e-08 9.676e-09 -7.936 -8.014 -0.078 (0) + Mg(SO4)2-2 2.162e-09 1.079e-09 -8.665 -8.967 -0.302 13.32 Mn(2) 2.465e-05 Mn+2 1.214e-05 5.807e-06 -4.916 -5.236 -0.320 -19.08 - MnHCO3+ 9.816e-06 8.080e-06 -5.008 -5.093 -0.085 (0) - MnCO3 2.042e-06 2.068e-06 -5.690 -5.684 0.005 (0) - MnCl+ 6.163e-07 5.073e-07 -6.210 -6.295 -0.085 -7.45 - MnSO4 2.674e-08 2.708e-08 -7.573 -7.567 0.005 30.06 - MnCl2 4.690e-09 4.749e-09 -8.329 -8.323 0.005 106.73 - MnF+ 7.676e-10 6.318e-10 -9.115 -9.199 -0.085 (0) + MnHCO3+ 9.817e-06 8.080e-06 -5.008 -5.093 -0.085 (0) + MnCO3 2.043e-06 2.069e-06 -5.690 -5.684 0.005 (0) + MnCl+ 6.164e-07 5.074e-07 -6.210 -6.295 -0.085 -7.45 + MnSO4 2.675e-08 2.709e-08 -7.573 -7.567 0.005 30.06 + MnCl2 4.690e-09 4.750e-09 -8.329 -8.323 0.005 106.73 + MnF+ 7.676e-10 6.319e-10 -9.115 -9.199 -0.085 (0) MnOH+ 4.780e-10 3.935e-10 -9.321 -9.405 -0.085 (0) - MnCl3- 3.408e-11 2.805e-11 -10.467 -10.552 -0.085 44.09 - Mn(NO3)2 5.314e-16 5.381e-16 -15.275 -15.269 0.005 45.47 + MnCl3- 3.409e-11 2.806e-11 -10.467 -10.552 -0.085 44.09 + Mn(NO3)2 5.315e-16 5.382e-16 -15.275 -15.269 0.005 45.47 Mn(OH)3- 6.863e-20 5.649e-20 -19.164 -19.248 -0.085 (0) -Mn(3) 9.250e-28 - Mn+3 9.250e-28 2.204e-28 -27.034 -27.657 -0.623 (0) +Mn(3) 9.249e-28 + Mn+3 9.249e-28 2.204e-28 -27.034 -27.657 -0.623 (0) N(3) 3.950e-06 - NO2- 3.950e-06 3.173e-06 -5.403 -5.498 -0.095 24.18 + NO2- 3.950e-06 3.174e-06 -5.403 -5.498 -0.095 24.18 N(5) 5.909e-06 - NO3- 5.909e-06 4.748e-06 -5.228 -5.324 -0.095 28.03 - Mn(NO3)2 5.314e-16 5.381e-16 -15.275 -15.269 0.005 45.47 + NO3- 5.909e-06 4.748e-06 -5.228 -5.323 -0.095 28.03 + Mn(NO3)2 5.315e-16 5.382e-16 -15.275 -15.269 0.005 45.47 Na 2.723e-02 Na+ 2.702e-02 2.224e-02 -1.568 -1.653 -0.085 -2.08 NaHCO3 1.961e-04 2.011e-04 -3.708 -3.697 0.011 31.85 - NaSO4- 1.310e-05 1.084e-05 -4.883 -4.965 -0.082 -11.11 + NaSO4- 1.310e-05 1.084e-05 -4.883 -4.965 -0.082 -11.12 NaHPO4- 1.213e-06 1.002e-06 -5.916 -5.999 -0.083 37.07 NaF 1.987e-07 2.013e-07 -6.702 -6.696 0.005 6.63 NaOH 6.157e-20 6.236e-20 -19.211 -19.205 0.005 (0) @@ -5398,47 +5398,47 @@ O(0) 0.000e+00 P 1.635e-04 H2PO4- 5.736e-05 4.741e-05 -4.241 -4.324 -0.083 33.71 HPO4-2 5.036e-05 2.312e-05 -4.298 -4.636 -0.338 7.67 - CaHPO4 2.740e-05 2.775e-05 -4.562 -4.557 0.005 (0) + CaHPO4 2.741e-05 2.775e-05 -4.562 -4.557 0.005 (0) MgHPO4 1.484e-05 1.503e-05 -4.829 -4.823 0.005 (0) FeHPO4 5.094e-06 5.159e-06 -5.293 -5.287 0.005 (0) - CaH2PO4+ 3.187e-06 2.634e-06 -5.497 -5.579 -0.083 (0) + CaH2PO4+ 3.187e-06 2.635e-06 -5.497 -5.579 -0.083 (0) MgH2PO4+ 1.626e-06 1.344e-06 -5.789 -5.872 -0.083 (0) - FeH2PO4+ 1.611e-06 1.332e-06 -5.793 -5.876 -0.083 (0) + FeH2PO4+ 1.611e-06 1.332e-06 -5.793 -5.875 -0.083 (0) NaHPO4- 1.213e-06 1.002e-06 -5.916 -5.999 -0.083 37.07 - CaPO4- 5.157e-07 4.263e-07 -6.288 -6.370 -0.083 (0) - MgPO4- 2.787e-07 2.303e-07 -6.555 -6.638 -0.083 (0) + CaPO4- 5.158e-07 4.264e-07 -6.288 -6.370 -0.083 (0) + MgPO4- 2.787e-07 2.304e-07 -6.555 -6.638 -0.083 (0) KHPO4- 3.768e-08 3.114e-08 -7.424 -7.507 -0.083 39.49 - H3PO4 6.824e-10 6.911e-10 -9.166 -9.160 0.005 46.49 - PO4-3 4.254e-10 6.658e-11 -9.371 -10.177 -0.805 -20.68 + H3PO4 6.825e-10 6.911e-10 -9.166 -9.160 0.005 46.49 + PO4-3 4.252e-10 6.658e-11 -9.371 -10.177 -0.805 -20.68 FeH2PO4+2 6.662e-13 3.110e-13 -12.176 -12.507 -0.331 (0) - FeHPO4+ 1.153e-13 9.494e-14 -12.938 -13.023 -0.085 (0) + FeHPO4+ 1.153e-13 9.495e-14 -12.938 -13.023 -0.085 (0) S(6) 1.123e-04 - SO4-2 7.553e-05 3.449e-05 -4.122 -4.462 -0.340 19.55 - CaSO4 1.557e-05 1.577e-05 -4.808 -4.802 0.005 6.86 - NaSO4- 1.310e-05 1.084e-05 -4.883 -4.965 -0.082 -11.11 - MgSO4 7.083e-06 7.264e-06 -5.150 -5.139 0.011 -13.78 - KSO4- 4.132e-07 3.499e-07 -6.384 -6.456 -0.072 12.65 - AmmHSO4- 2.847e-07 2.356e-07 -6.546 -6.628 -0.082 -7.82 - FeSO4 2.611e-07 2.644e-07 -6.583 -6.578 0.005 36.77 - MnSO4 2.674e-08 2.708e-08 -7.573 -7.567 0.005 30.06 - Mg(SO4)2-2 2.161e-09 1.078e-09 -8.665 -8.967 -0.302 13.33 - HSO4- 3.630e-10 2.974e-10 -9.440 -9.527 -0.086 39.22 - CaHSO4+ 1.249e-11 1.024e-11 -10.903 -10.990 -0.086 (0) - FeHSO4+ 2.446e-13 2.004e-13 -12.612 -12.698 -0.086 (0) - FeSO4+ 8.149e-15 6.707e-15 -14.089 -14.173 -0.085 (0) - Fe(SO4)2- 5.840e-18 4.786e-18 -17.234 -17.320 -0.086 (0) - FeHSO4+2 4.854e-21 2.189e-21 -20.314 -20.660 -0.346 (0) + SO4-2 7.553e-05 3.450e-05 -4.122 -4.462 -0.340 19.55 + CaSO4 1.558e-05 1.577e-05 -4.808 -4.802 0.005 6.86 + NaSO4- 1.310e-05 1.084e-05 -4.883 -4.965 -0.082 -11.12 + MgSO4 7.085e-06 7.267e-06 -5.150 -5.139 0.011 -13.78 + KSO4- 4.133e-07 3.500e-07 -6.384 -6.456 -0.072 12.65 + AmmHSO4- 2.689e-07 2.224e-07 -6.570 -6.653 -0.082 -7.83 + FeSO4 2.612e-07 2.645e-07 -6.583 -6.578 0.005 36.77 + MnSO4 2.675e-08 2.709e-08 -7.573 -7.567 0.005 30.06 + Mg(SO4)2-2 2.162e-09 1.079e-09 -8.665 -8.967 -0.302 13.32 + HSO4- 3.630e-10 2.975e-10 -9.440 -9.527 -0.086 39.22 + CaHSO4+ 1.250e-11 1.024e-11 -10.903 -10.990 -0.086 (0) + FeHSO4+ 2.447e-13 2.005e-13 -12.611 -12.698 -0.086 (0) + FeSO4+ 8.151e-15 6.709e-15 -14.089 -14.173 -0.085 (0) + Fe(SO4)2- 5.842e-18 4.788e-18 -17.233 -17.320 -0.086 (0) + FeHSO4+2 4.855e-21 2.190e-21 -20.314 -20.660 -0.346 (0) Si 6.038e-04 H4SiO4 6.033e-04 6.110e-04 -3.219 -3.214 0.005 53.50 - H3SiO4- 5.590e-07 4.549e-07 -6.253 -6.342 -0.089 27.63 + H3SiO4- 5.589e-07 4.549e-07 -6.253 -6.342 -0.089 27.63 H2SiO4-2 2.142e-13 1.000e-13 -12.669 -13.000 -0.331 (0) - SiF6-2 2.191e-29 1.006e-29 -28.659 -28.997 -0.338 42.02 + SiF6-2 2.192e-29 1.006e-29 -28.659 -28.997 -0.338 42.02 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(284 K, 1 atm) - Amm(g) -7.97 -5.88 2.10 Amm + Amm(g) -8.00 -5.90 2.10 Amm Anhydrite -2.87 -7.01 -4.13 CaSO4 Aragonite 0.37 -7.89 -8.26 CaCO3 Arcanite -8.70 -10.78 -2.09 K2SO4 @@ -5492,7 +5492,7 @@ Initial solution 21. Elements Molality Moles Alkalinity 6.389e-04 6.389e-04 - Amm 2.942e-07 2.942e-07 + Amm 2.778e-07 2.778e-07 Ca 3.568e-04 3.568e-04 Cl 5.358e-04 5.358e-04 F 4.397e-06 4.397e-06 @@ -5521,7 +5521,7 @@ Initial solution 21. Total carbon (mol/kg) = 7.973e-04 Total CO2 (mol/kg) = 7.973e-04 Temperature (°C) = 7.00 - Electrical balance (eq) = 5.581e-05 + Electrical balance (eq) = 5.579e-05 Percent error, 100*(Cat-|An|)/(Cat+|An|) = 2.01 Iterations = 11 (223 overall) Total H = 1.110132e+02 @@ -5541,10 +5541,10 @@ Initial solution 21. H+ 9.101e-08 8.710e-08 -7.041 -7.060 -0.019 0.00 OH- 2.701e-08 2.576e-08 -7.569 -7.589 -0.021 -5.29 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.02 -Amm 2.942e-07 - AmmH+ 2.936e-07 2.799e-07 -6.532 -6.553 -0.021 16.79 - Amm 4.715e-10 4.717e-10 -9.327 -9.326 0.000 23.23 - AmmHSO4- 1.159e-10 1.108e-10 -9.936 -9.956 -0.020 -25.03 +Amm 2.778e-07 + AmmH+ 2.772e-07 2.642e-07 -6.557 -6.578 -0.021 16.79 + Amm 4.452e-10 4.454e-10 -9.351 -9.351 0.000 23.23 + AmmHSO4- 1.095e-10 1.046e-10 -9.961 -9.981 -0.020 -25.03 C(4) 7.973e-04 HCO3- 6.320e-04 6.035e-04 -3.199 -3.219 -0.020 22.36 CO2 1.639e-04 1.640e-04 -3.785 -3.785 0.000 33.49 @@ -5589,7 +5589,7 @@ F 4.397e-06 MnF+ 8.257e-12 7.884e-12 -11.083 -11.103 -0.020 (0) HF2- 5.600e-15 5.344e-15 -14.252 -14.272 -0.020 20.80 FeF+2 3.696e-15 3.071e-15 -14.432 -14.513 -0.080 (0) - FeF2+ 4.261e-16 4.068e-16 -15.370 -15.391 -0.020 (0) + FeF2+ 4.261e-16 4.069e-16 -15.370 -15.391 -0.020 (0) FeF3 2.524e-18 2.525e-18 -17.598 -17.598 0.000 (0) SiF6-2 1.027e-34 8.535e-35 -33.988 -34.069 -0.080 40.78 Fe(2) 2.407e-06 @@ -5612,8 +5612,8 @@ Fe(3) 4.640e-08 FeOH+2 1.795e-11 1.491e-11 -10.746 -10.826 -0.080 (0) FeF+2 3.696e-15 3.071e-15 -14.432 -14.513 -0.080 (0) FeH2PO4+2 1.185e-15 9.855e-16 -14.926 -15.006 -0.080 (0) - Fe+3 9.234e-16 6.214e-16 -15.035 -15.207 -0.172 (0) - FeF2+ 4.261e-16 4.068e-16 -15.370 -15.391 -0.020 (0) + Fe+3 9.233e-16 6.214e-16 -15.035 -15.207 -0.172 (0) + FeF2+ 4.261e-16 4.069e-16 -15.370 -15.391 -0.020 (0) FeHPO4+ 3.539e-16 3.379e-16 -15.451 -15.471 -0.020 (0) FeSO4+ 2.308e-16 2.204e-16 -15.637 -15.657 -0.020 (0) FeCl+2 6.290e-18 5.226e-18 -17.201 -17.282 -0.080 (0) @@ -5697,7 +5697,7 @@ S(6) 6.266e-05 MnSO4 1.662e-09 1.663e-09 -8.779 -8.779 0.000 33.23 HSO4- 3.056e-10 2.916e-10 -9.515 -9.535 -0.020 38.50 Mg(SO4)2-2 1.558e-10 1.301e-10 -9.807 -9.886 -0.078 -5.22 - AmmHSO4- 1.159e-10 1.108e-10 -9.936 -9.956 -0.020 -25.03 + AmmHSO4- 1.095e-10 1.046e-10 -9.961 -9.981 -0.020 -25.03 CaHSO4+ 1.080e-12 1.031e-12 -11.966 -11.987 -0.020 (0) FeHSO4+ 6.829e-15 6.516e-15 -14.166 -14.186 -0.020 (0) FeSO4+ 2.308e-16 2.204e-16 -15.637 -15.657 -0.020 (0) @@ -5713,7 +5713,7 @@ Si 3.156e-05 Phase SI** log IAP log K(280 K, 1 atm) - Amm(g) -11.53 -9.33 2.20 Amm + Amm(g) -11.55 -9.35 2.20 Amm Anhydrite -3.74 -7.84 -4.09 CaSO4 Aragonite -1.97 -10.22 -8.24 CaCO3 Arcanite -11.39 -13.55 -2.16 K2SO4 @@ -5767,7 +5767,7 @@ Initial solution 22. Elements Molality Moles Alkalinity 1.472e-02 1.472e-02 - Amm 1.232e-03 1.232e-03 + Amm 1.164e-03 1.164e-03 Ca 3.823e-03 3.823e-03 Cl 3.564e-03 3.564e-03 F 1.915e-05 1.915e-05 @@ -5785,20 +5785,20 @@ Initial solution 22. pH = 7.040 pe = 4.000 - Specific Conductance (µS/cm, 11°C) = 1179 + Specific Conductance (µS/cm, 11°C) = 1176 Density (g/cm³) = 1.00071 Volume (L) = 1.00091 - Viscosity (mPa s) = 1.26690 + Viscosity (mPa s) = 1.26691 Activity of water = 0.999 - Ionic strength (mol/kgw) = 2.223e-02 + Ionic strength (mol/kgw) = 2.220e-02 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 1.771e-02 Total CO2 (mol/kg) = 1.771e-02 Temperature (°C) = 11.38 - Electrical balance (eq) = -8.689e-04 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -2.47 + Electrical balance (eq) = -9.378e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -2.67 Iterations = 12 (235 overall) - Total H = 1.110314e+02 + Total H = 1.110313e+02 Total O = 5.556004e+01 ----------------------------Distribution of species---------------------------- @@ -5809,177 +5809,177 @@ Initial solution 22. H+ 1.027e-07 9.120e-08 -6.988 -7.040 -0.052 0.00 OH- 4.215e-08 3.641e-08 -7.375 -7.439 -0.064 -4.78 H2O 5.551e+01 9.994e-01 1.744 -0.000 0.000 18.02 -Amm 1.232e-03 - AmmH+ 1.230e-03 1.056e-03 -2.910 -2.976 -0.066 17.29 - Amm 2.391e-06 2.403e-06 -5.621 -5.619 0.002 23.62 - AmmHSO4- 4.867e-08 4.257e-08 -7.313 -7.371 -0.058 -12.21 +Amm 1.164e-03 + AmmH+ 1.161e-03 9.969e-04 -2.935 -3.001 -0.066 17.29 + Amm 2.257e-06 2.269e-06 -5.646 -5.644 0.002 23.62 + AmmHSO4- 4.598e-08 4.021e-08 -7.337 -7.396 -0.058 -12.21 C(4) 1.771e-02 - HCO3- 1.417e-02 1.237e-02 -1.849 -1.908 -0.059 23.19 - CO2 3.173e-03 3.184e-03 -2.498 -2.497 0.001 33.74 + HCO3- 1.417e-02 1.237e-02 -1.849 -1.907 -0.059 23.19 + CO2 3.174e-03 3.184e-03 -2.498 -2.497 0.001 33.74 FeHCO3+ 1.537e-04 1.334e-04 -3.813 -3.875 -0.061 (0) - CaHCO3+ 6.243e-05 5.468e-05 -4.205 -4.262 -0.058 122.06 - MgHCO3+ 6.218e-05 5.388e-05 -4.206 -4.269 -0.062 5.05 - NaHCO3 3.858e-05 3.898e-05 -4.414 -4.409 0.004 31.85 - CaCO3 1.356e-05 1.363e-05 -4.868 -4.866 0.002 -14.65 - FeCO3 1.181e-05 1.187e-05 -4.928 -4.926 0.002 (0) - CO3-2 7.895e-06 4.589e-06 -5.103 -5.338 -0.236 -5.53 - MnHCO3+ 6.405e-06 5.580e-06 -5.194 -5.253 -0.060 (0) - MnCO3 1.835e-06 1.844e-06 -5.736 -5.734 0.002 (0) - MgCO3 1.369e-06 1.376e-06 -5.864 -5.861 0.002 -17.07 - KHCO3 1.092e-06 1.093e-06 -5.962 -5.962 0.000 40.93 - (CO2)2 1.138e-07 1.144e-07 -6.944 -6.942 0.002 67.47 + CaHCO3+ 6.245e-05 5.470e-05 -4.204 -4.262 -0.058 122.06 + MgHCO3+ 6.220e-05 5.390e-05 -4.206 -4.268 -0.062 5.05 + NaHCO3 3.859e-05 3.899e-05 -4.414 -4.409 0.004 31.85 + CaCO3 1.356e-05 1.363e-05 -4.868 -4.865 0.002 -14.65 + FeCO3 1.181e-05 1.187e-05 -4.928 -4.925 0.002 (0) + CO3-2 7.893e-06 4.589e-06 -5.103 -5.338 -0.235 -5.53 + MnHCO3+ 6.406e-06 5.582e-06 -5.193 -5.253 -0.060 (0) + MnCO3 1.836e-06 1.845e-06 -5.736 -5.734 0.002 (0) + MgCO3 1.370e-06 1.377e-06 -5.863 -5.861 0.002 -17.07 + KHCO3 1.092e-06 1.093e-06 -5.962 -5.961 0.000 40.93 + (CO2)2 1.138e-07 1.144e-07 -6.944 -6.941 0.002 67.47 Ca 3.823e-03 - Ca+2 3.702e-03 2.151e-03 -2.432 -2.667 -0.236 -18.09 - CaHCO3+ 6.243e-05 5.468e-05 -4.205 -4.262 -0.058 122.06 - CaHPO4 3.953e-05 3.973e-05 -4.403 -4.401 0.002 (0) - CaCO3 1.356e-05 1.363e-05 -4.868 -4.866 0.002 -14.65 - CaH2PO4+ 3.352e-06 2.926e-06 -5.475 -5.534 -0.059 (0) - CaSO4 1.529e-06 1.537e-06 -5.816 -5.813 0.002 6.87 - CaPO4- 9.019e-07 7.875e-07 -6.045 -6.104 -0.059 (0) - CaOH+ 4.507e-09 3.913e-09 -8.346 -8.408 -0.061 (0) - CaHSO4+ 8.930e-13 7.753e-13 -12.049 -12.111 -0.061 (0) + Ca+2 3.702e-03 2.152e-03 -2.432 -2.667 -0.236 -18.09 + CaHCO3+ 6.245e-05 5.470e-05 -4.204 -4.262 -0.058 122.06 + CaHPO4 3.954e-05 3.974e-05 -4.403 -4.401 0.002 (0) + CaCO3 1.356e-05 1.363e-05 -4.868 -4.865 0.002 -14.65 + CaH2PO4+ 3.352e-06 2.928e-06 -5.475 -5.534 -0.059 (0) + CaSO4 1.530e-06 1.538e-06 -5.815 -5.813 0.002 6.87 + CaPO4- 9.022e-07 7.878e-07 -6.045 -6.104 -0.059 (0) + CaOH+ 4.508e-09 3.914e-09 -8.346 -8.407 -0.061 (0) + CaHSO4+ 8.937e-13 7.759e-13 -12.049 -12.110 -0.061 (0) Cl 3.564e-03 Cl- 3.563e-03 3.083e-03 -2.448 -2.511 -0.063 17.56 - FeCl+ 5.285e-07 4.588e-07 -6.277 -6.338 -0.061 (0) - MnCl+ 7.294e-08 6.355e-08 -7.137 -7.197 -0.060 -7.45 + FeCl+ 5.286e-07 4.589e-07 -6.277 -6.338 -0.061 (0) + MnCl+ 7.295e-08 6.357e-08 -7.137 -7.197 -0.060 -7.45 HCl 1.031e-10 1.054e-10 -9.987 -9.977 0.009 (0) - MnCl2 8.509e-11 8.553e-11 -10.070 -10.068 0.002 106.58 - MnCl3- 8.335e-14 7.262e-14 -13.079 -13.139 -0.060 43.96 + MnCl2 8.512e-11 8.555e-11 -10.070 -10.068 0.002 106.58 + MnCl3- 8.338e-14 7.265e-14 -13.079 -13.139 -0.060 43.95 FeCl+2 4.840e-15 2.790e-15 -14.315 -14.554 -0.239 (0) - FeCl2+ 6.931e-17 6.039e-17 -16.159 -16.219 -0.060 (0) - FeCl3 1.852e-20 1.862e-20 -19.732 -19.730 0.002 (0) + FeCl2+ 6.933e-17 6.041e-17 -16.159 -16.219 -0.060 (0) + FeCl3 1.853e-20 1.863e-20 -19.732 -19.730 0.002 (0) F 1.915e-05 F- 1.870e-05 1.616e-05 -4.728 -4.792 -0.064 -1.53 - MgF+ 3.676e-07 3.194e-07 -6.435 -6.496 -0.061 -10.53 - NaF 5.019e-08 5.045e-08 -7.299 -7.297 0.002 6.63 - FeF+ 2.007e-08 1.742e-08 -7.698 -7.759 -0.061 (0) + MgF+ 3.677e-07 3.195e-07 -6.435 -6.496 -0.061 -10.53 + NaF 5.020e-08 5.046e-08 -7.299 -7.297 0.002 6.63 + FeF+ 2.007e-08 1.743e-08 -7.697 -7.759 -0.061 (0) HF 1.733e-09 1.742e-09 -8.761 -8.759 0.002 11.74 - MnF+ 6.492e-10 5.657e-10 -9.188 -9.247 -0.060 (0) - FeF+2 1.683e-12 9.699e-13 -11.774 -12.013 -0.239 (0) - FeF2+ 6.043e-13 5.265e-13 -12.219 -12.279 -0.060 (0) - HF2- 1.093e-13 9.487e-14 -12.961 -13.023 -0.061 21.30 - FeF3 1.278e-14 1.285e-14 -13.893 -13.891 0.002 (0) - SiF6-2 8.721e-30 5.026e-30 -29.059 -29.299 -0.239 41.75 + MnF+ 6.493e-10 5.658e-10 -9.188 -9.247 -0.060 (0) + FeF+2 1.683e-12 9.701e-13 -11.774 -12.013 -0.239 (0) + FeF2+ 6.044e-13 5.267e-13 -12.219 -12.278 -0.060 (0) + HF2- 1.093e-13 9.489e-14 -12.961 -13.023 -0.061 21.30 + FeF3 1.279e-14 1.285e-14 -13.893 -13.891 0.002 (0) + SiF6-2 8.723e-30 5.029e-30 -29.059 -29.299 -0.239 41.75 Fe(2) 3.726e-04 Fe+2 1.832e-04 1.078e-04 -3.737 -3.967 -0.230 -22.88 FeHCO3+ 1.537e-04 1.334e-04 -3.813 -3.875 -0.061 (0) - FeHPO4 1.878e-05 1.887e-05 -4.726 -4.724 0.002 (0) - FeCO3 1.181e-05 1.187e-05 -4.928 -4.926 0.002 (0) - FeH2PO4+ 4.330e-06 3.781e-06 -5.364 -5.422 -0.059 (0) - FeCl+ 5.285e-07 4.588e-07 -6.277 -6.338 -0.061 (0) + FeHPO4 1.878e-05 1.888e-05 -4.726 -4.724 0.002 (0) + FeCO3 1.181e-05 1.187e-05 -4.928 -4.925 0.002 (0) + FeH2PO4+ 4.331e-06 3.782e-06 -5.363 -5.422 -0.059 (0) + FeCl+ 5.286e-07 4.589e-07 -6.277 -6.338 -0.061 (0) FeOH+ 1.476e-07 1.286e-07 -6.831 -6.891 -0.060 (0) - FeSO4 6.569e-08 6.603e-08 -7.182 -7.180 0.002 36.65 - FeF+ 2.007e-08 1.742e-08 -7.698 -7.759 -0.061 (0) - Fe(OH)2 3.449e-12 3.467e-12 -11.462 -11.460 0.002 (0) - FeHSO4+ 4.475e-14 3.885e-14 -13.349 -13.411 -0.061 (0) + FeSO4 6.574e-08 6.607e-08 -7.182 -7.180 0.002 36.65 + FeF+ 2.007e-08 1.743e-08 -7.697 -7.759 -0.061 (0) + Fe(OH)2 3.450e-12 3.467e-12 -11.462 -11.460 0.002 (0) + FeHSO4+ 4.478e-14 3.888e-14 -13.349 -13.410 -0.061 (0) Fe(OH)3- 1.408e-15 1.227e-15 -14.851 -14.911 -0.060 (0) Fe(3) 5.787e-06 Fe(OH)2+ 3.479e-06 3.038e-06 -5.459 -5.517 -0.059 (0) - Fe(OH)3 2.290e-06 2.302e-06 -5.640 -5.638 0.002 (0) - Fe(OH)4- 1.485e-08 1.296e-08 -7.828 -7.887 -0.059 (0) - FeOH+2 2.496e-09 1.438e-09 -8.603 -8.842 -0.239 (0) - FeF+2 1.683e-12 9.699e-13 -11.774 -12.013 -0.239 (0) - FeH2PO4+2 1.526e-12 8.870e-13 -11.816 -12.052 -0.236 (0) - FeF2+ 6.043e-13 5.265e-13 -12.219 -12.279 -0.060 (0) - FeHPO4+ 4.017e-13 3.500e-13 -12.396 -12.456 -0.060 (0) - Fe+3 1.376e-13 4.710e-14 -12.861 -13.327 -0.466 (0) - FeF3 1.278e-14 1.285e-14 -13.893 -13.891 0.002 (0) + Fe(OH)3 2.291e-06 2.302e-06 -5.640 -5.638 0.002 (0) + Fe(OH)4- 1.485e-08 1.297e-08 -7.828 -7.887 -0.059 (0) + FeOH+2 2.495e-09 1.439e-09 -8.603 -8.842 -0.239 (0) + FeF+2 1.683e-12 9.701e-13 -11.774 -12.013 -0.239 (0) + FeH2PO4+2 1.526e-12 8.872e-13 -11.816 -12.052 -0.235 (0) + FeF2+ 6.044e-13 5.267e-13 -12.219 -12.278 -0.060 (0) + FeHPO4+ 4.018e-13 3.501e-13 -12.396 -12.456 -0.060 (0) + Fe+3 1.375e-13 4.711e-14 -12.862 -13.327 -0.465 (0) + FeF3 1.279e-14 1.285e-14 -13.893 -13.891 0.002 (0) FeCl+2 4.840e-15 2.790e-15 -14.315 -14.554 -0.239 (0) - FeSO4+ 1.932e-15 1.684e-15 -14.714 -14.774 -0.060 (0) - Fe2(OH)2+4 9.648e-16 1.004e-16 -15.016 -15.998 -0.983 (0) - FeCl2+ 6.931e-17 6.039e-17 -16.159 -16.219 -0.060 (0) - Fe3(OH)4+5 8.158e-18 2.379e-19 -17.088 -18.624 -1.535 (0) - Fe(SO4)2- 1.794e-19 1.558e-19 -18.746 -18.808 -0.061 (0) - FeCl3 1.852e-20 1.862e-20 -19.732 -19.730 0.002 (0) - FeHSO4+2 7.506e-22 4.264e-22 -21.125 -21.370 -0.246 (0) + FeSO4+ 1.933e-15 1.685e-15 -14.714 -14.773 -0.060 (0) + Fe2(OH)2+4 9.637e-16 1.005e-16 -15.016 -15.998 -0.982 (0) + FeCl2+ 6.933e-17 6.041e-17 -16.159 -16.219 -0.060 (0) + Fe3(OH)4+5 8.143e-18 2.380e-19 -17.089 -18.623 -1.534 (0) + Fe(SO4)2- 1.796e-19 1.559e-19 -18.746 -18.807 -0.061 (0) + FeCl3 1.853e-20 1.863e-20 -19.732 -19.730 0.002 (0) + FeHSO4+2 7.508e-22 4.266e-22 -21.124 -21.370 -0.245 (0) H(0) 1.351e-25 H2 6.753e-26 6.788e-26 -25.171 -25.168 0.002 28.62 K 2.894e-04 K+ 2.883e-04 2.492e-04 -3.540 -3.603 -0.063 8.56 - KHCO3 1.092e-06 1.093e-06 -5.962 -5.962 0.000 40.93 + KHCO3 1.092e-06 1.093e-06 -5.962 -5.961 0.000 40.93 KHPO4- 2.447e-08 2.137e-08 -7.611 -7.670 -0.059 39.38 - KSO4- 1.855e-08 1.636e-08 -7.732 -7.786 -0.055 12.65 + KSO4- 1.856e-08 1.637e-08 -7.731 -7.786 -0.055 12.65 Mg 7.332e-04 - Mg+2 6.584e-04 3.874e-04 -3.182 -3.412 -0.230 -21.00 - MgHCO3+ 6.218e-05 5.388e-05 -4.206 -4.269 -0.062 5.05 - MgHPO4 9.623e-06 9.673e-06 -5.017 -5.014 0.002 (0) - MgCO3 1.369e-06 1.376e-06 -5.864 -5.861 0.002 -17.07 - MgH2PO4+ 7.686e-07 6.711e-07 -6.114 -6.173 -0.059 (0) - MgF+ 3.676e-07 3.194e-07 -6.435 -6.496 -0.061 -10.53 - MgSO4 3.155e-07 3.188e-07 -6.501 -6.497 0.004 -13.74 - MgPO4- 2.191e-07 1.913e-07 -6.659 -6.718 -0.059 (0) - MgOH+ 4.839e-09 4.248e-09 -8.315 -8.372 -0.057 (0) - Mg(SO4)2-2 1.018e-11 6.123e-12 -10.992 -11.213 -0.221 8.27 + Mg+2 6.583e-04 3.875e-04 -3.182 -3.412 -0.230 -21.00 + MgHCO3+ 6.220e-05 5.390e-05 -4.206 -4.268 -0.062 5.05 + MgHPO4 9.627e-06 9.676e-06 -5.017 -5.014 0.002 (0) + MgCO3 1.370e-06 1.377e-06 -5.863 -5.861 0.002 -17.07 + MgH2PO4+ 7.688e-07 6.713e-07 -6.114 -6.173 -0.059 (0) + MgF+ 3.677e-07 3.195e-07 -6.435 -6.496 -0.061 -10.53 + MgSO4 3.158e-07 3.190e-07 -6.501 -6.496 0.004 -13.74 + MgPO4- 2.191e-07 1.914e-07 -6.659 -6.718 -0.059 (0) + MgOH+ 4.840e-09 4.250e-09 -8.315 -8.372 -0.056 (0) + Mg(SO4)2-2 1.019e-11 6.131e-12 -10.992 -11.212 -0.221 8.27 Mn(2) 1.692e-05 - Mn+2 8.599e-06 5.060e-06 -5.066 -5.296 -0.230 -19.74 - MnHCO3+ 6.405e-06 5.580e-06 -5.194 -5.253 -0.060 (0) - MnCO3 1.835e-06 1.844e-06 -5.736 -5.734 0.002 (0) - MnCl+ 7.294e-08 6.355e-08 -7.137 -7.197 -0.060 -7.45 - MnSO4 3.048e-09 3.064e-09 -8.516 -8.514 0.002 30.00 - MnF+ 6.492e-10 5.657e-10 -9.188 -9.247 -0.060 (0) - MnOH+ 5.111e-10 4.453e-10 -9.292 -9.351 -0.060 (0) - MnCl2 8.509e-11 8.553e-11 -10.070 -10.068 0.002 106.58 - MnCl3- 8.335e-14 7.262e-14 -13.079 -13.139 -0.060 43.96 - Mn(NO3)2 4.782e-17 4.807e-17 -16.320 -16.318 0.002 45.44 - Mn(OH)3- 1.211e-19 1.055e-19 -18.917 -18.977 -0.060 (0) -Mn(3) 5.682e-28 - Mn+3 5.682e-28 1.945e-28 -27.245 -27.711 -0.466 (0) + Mn+2 8.598e-06 5.061e-06 -5.066 -5.296 -0.230 -19.74 + MnHCO3+ 6.406e-06 5.582e-06 -5.193 -5.253 -0.060 (0) + MnCO3 1.836e-06 1.845e-06 -5.736 -5.734 0.002 (0) + MnCl+ 7.295e-08 6.357e-08 -7.137 -7.197 -0.060 -7.45 + MnSO4 3.050e-09 3.066e-09 -8.516 -8.513 0.002 30.00 + MnF+ 6.493e-10 5.658e-10 -9.188 -9.247 -0.060 (0) + MnOH+ 5.111e-10 4.454e-10 -9.291 -9.351 -0.060 (0) + MnCl2 8.512e-11 8.555e-11 -10.070 -10.068 0.002 106.58 + MnCl3- 8.338e-14 7.265e-14 -13.079 -13.139 -0.060 43.95 + Mn(NO3)2 4.784e-17 4.808e-17 -16.320 -16.318 0.002 45.44 + Mn(OH)3- 1.211e-19 1.056e-19 -18.917 -18.977 -0.060 (0) +Mn(3) 5.680e-28 + Mn+3 5.680e-28 1.945e-28 -27.246 -27.711 -0.465 (0) N(5) 1.765e-06 NO3- 1.765e-06 1.520e-06 -5.753 -5.818 -0.065 27.97 - Mn(NO3)2 4.782e-17 4.807e-17 -16.320 -16.318 0.002 45.44 + Mn(NO3)2 4.784e-17 4.808e-17 -16.320 -16.318 0.002 45.44 Na 6.273e-03 - Na+ 6.233e-03 5.426e-03 -2.205 -2.266 -0.060 -2.19 - NaHCO3 3.858e-05 3.898e-05 -4.414 -4.409 0.004 31.85 + Na+ 6.233e-03 5.426e-03 -2.205 -2.265 -0.060 -2.19 + NaHCO3 3.859e-05 3.899e-05 -4.414 -4.409 0.004 31.85 NaHPO4- 5.328e-07 4.652e-07 -6.273 -6.332 -0.059 35.16 - NaSO4- 3.927e-07 3.431e-07 -6.406 -6.465 -0.059 -15.20 - NaF 5.019e-08 5.045e-08 -7.299 -7.297 0.002 6.63 - NaOH 1.966e-20 1.976e-20 -19.707 -19.704 0.002 (0) + NaSO4- 3.929e-07 3.433e-07 -6.406 -6.464 -0.059 -15.20 + NaF 5.020e-08 5.046e-08 -7.299 -7.297 0.002 6.63 + NaOH 1.966e-20 1.976e-20 -19.706 -19.704 0.002 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -46.652 -46.650 0.002 29.11 P 2.345e-04 H2PO4- 8.013e-05 6.997e-05 -4.096 -4.155 -0.059 33.61 - HPO4-2 7.629e-05 4.397e-05 -4.118 -4.357 -0.239 7.39 - CaHPO4 3.953e-05 3.973e-05 -4.403 -4.401 0.002 (0) - FeHPO4 1.878e-05 1.887e-05 -4.726 -4.724 0.002 (0) - MgHPO4 9.623e-06 9.673e-06 -5.017 -5.014 0.002 (0) - FeH2PO4+ 4.330e-06 3.781e-06 -5.364 -5.422 -0.059 (0) - CaH2PO4+ 3.352e-06 2.926e-06 -5.475 -5.534 -0.059 (0) - CaPO4- 9.019e-07 7.875e-07 -6.045 -6.104 -0.059 (0) - MgH2PO4+ 7.686e-07 6.711e-07 -6.114 -6.173 -0.059 (0) + HPO4-2 7.627e-05 4.397e-05 -4.118 -4.357 -0.239 7.39 + CaHPO4 3.954e-05 3.974e-05 -4.403 -4.401 0.002 (0) + FeHPO4 1.878e-05 1.888e-05 -4.726 -4.724 0.002 (0) + MgHPO4 9.627e-06 9.676e-06 -5.017 -5.014 0.002 (0) + FeH2PO4+ 4.331e-06 3.782e-06 -5.363 -5.422 -0.059 (0) + CaH2PO4+ 3.352e-06 2.928e-06 -5.475 -5.534 -0.059 (0) + CaPO4- 9.022e-07 7.878e-07 -6.045 -6.104 -0.059 (0) + MgH2PO4+ 7.688e-07 6.713e-07 -6.114 -6.173 -0.059 (0) NaHPO4- 5.328e-07 4.652e-07 -6.273 -6.332 -0.059 35.16 - MgPO4- 2.191e-07 1.913e-07 -6.659 -6.718 -0.059 (0) + MgPO4- 2.191e-07 1.914e-07 -6.659 -6.718 -0.059 (0) KHPO4- 2.447e-08 2.137e-08 -7.611 -7.670 -0.059 39.38 H3PO4 7.885e-10 7.925e-10 -9.103 -9.101 0.002 46.49 - PO4-3 5.939e-10 1.634e-10 -9.226 -9.787 -0.560 -21.30 - FeH2PO4+2 1.526e-12 8.870e-13 -11.816 -12.052 -0.236 (0) - FeHPO4+ 4.017e-13 3.500e-13 -12.396 -12.456 -0.060 (0) + PO4-3 5.934e-10 1.634e-10 -9.227 -9.787 -0.560 -21.30 + FeH2PO4+2 1.526e-12 8.872e-13 -11.816 -12.052 -0.235 (0) + FeHPO4+ 4.018e-13 3.501e-13 -12.396 -12.456 -0.060 (0) S(6) 1.015e-05 - SO4-2 7.773e-06 4.471e-06 -5.109 -5.350 -0.240 17.01 - CaSO4 1.529e-06 1.537e-06 -5.816 -5.813 0.002 6.87 - NaSO4- 3.927e-07 3.431e-07 -6.406 -6.465 -0.059 -15.20 - MgSO4 3.155e-07 3.188e-07 -6.501 -6.497 0.004 -13.74 - FeSO4 6.569e-08 6.603e-08 -7.182 -7.180 0.002 36.65 - AmmHSO4- 4.867e-08 4.257e-08 -7.313 -7.371 -0.058 -12.21 - KSO4- 1.855e-08 1.636e-08 -7.732 -7.786 -0.055 12.65 - MnSO4 3.048e-09 3.064e-09 -8.516 -8.514 0.002 30.00 - HSO4- 3.452e-11 2.997e-11 -10.462 -10.523 -0.061 39.16 - Mg(SO4)2-2 1.018e-11 6.123e-12 -10.992 -11.213 -0.221 8.27 - CaHSO4+ 8.930e-13 7.753e-13 -12.049 -12.111 -0.061 (0) - FeHSO4+ 4.475e-14 3.885e-14 -13.349 -13.411 -0.061 (0) - FeSO4+ 1.932e-15 1.684e-15 -14.714 -14.774 -0.060 (0) - Fe(SO4)2- 1.794e-19 1.558e-19 -18.746 -18.808 -0.061 (0) - FeHSO4+2 7.506e-22 4.264e-22 -21.125 -21.370 -0.246 (0) + SO4-2 7.774e-06 4.473e-06 -5.109 -5.349 -0.240 17.01 + CaSO4 1.530e-06 1.538e-06 -5.815 -5.813 0.002 6.87 + NaSO4- 3.929e-07 3.433e-07 -6.406 -6.464 -0.059 -15.20 + MgSO4 3.158e-07 3.190e-07 -6.501 -6.496 0.004 -13.74 + FeSO4 6.574e-08 6.607e-08 -7.182 -7.180 0.002 36.65 + AmmHSO4- 4.598e-08 4.021e-08 -7.337 -7.396 -0.058 -12.21 + KSO4- 1.856e-08 1.637e-08 -7.731 -7.786 -0.055 12.65 + MnSO4 3.050e-09 3.066e-09 -8.516 -8.513 0.002 30.00 + HSO4- 3.454e-11 2.999e-11 -10.462 -10.523 -0.061 39.16 + Mg(SO4)2-2 1.019e-11 6.131e-12 -10.992 -11.212 -0.221 8.27 + CaHSO4+ 8.937e-13 7.759e-13 -12.049 -12.110 -0.061 (0) + FeHSO4+ 4.478e-14 3.888e-14 -13.349 -13.410 -0.061 (0) + FeSO4+ 1.933e-15 1.685e-15 -14.714 -14.773 -0.060 (0) + Fe(SO4)2- 1.796e-19 1.559e-19 -18.746 -18.807 -0.061 (0) + FeHSO4+2 7.508e-22 4.266e-22 -21.124 -21.370 -0.245 (0) Si 7.205e-04 H4SiO4 7.197e-04 7.234e-04 -3.143 -3.141 0.002 53.49 - H3SiO4- 8.035e-07 6.962e-07 -6.095 -6.157 -0.062 27.56 - H2SiO4-2 3.413e-13 1.984e-13 -12.467 -12.703 -0.236 (0) - SiF6-2 8.721e-30 5.026e-30 -29.059 -29.299 -0.239 41.75 + H3SiO4- 8.034e-07 6.962e-07 -6.095 -6.157 -0.062 27.56 + H2SiO4-2 3.411e-13 1.984e-13 -12.467 -12.703 -0.235 (0) + SiF6-2 8.723e-30 5.029e-30 -29.059 -29.299 -0.239 41.75 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(284 K, 1 atm) - Amm(g) -7.72 -5.62 2.10 Amm + Amm(g) -7.74 -5.64 2.10 Amm Anhydrite -3.88 -8.02 -4.14 CaSO4 Aragonite 0.26 -8.01 -8.26 CaCO3 Arcanite -10.47 -12.56 -2.09 K2SO4 @@ -5995,12 +5995,12 @@ Si 7.205e-04 Gypsum -3.42 -8.02 -4.60 CaSO4:2H2O H2(g) -22.11 -25.17 -3.06 H2 H2O(g) -1.87 -0.00 1.87 H2O - Halite -6.34 -4.78 1.56 NaCl + Halite -6.33 -4.78 1.56 NaCl Hausmannite -16.13 48.43 64.56 Mn3O4 Hematite 18.51 15.59 -2.93 Fe2O3 Hexahydrite -7.18 -8.76 -1.59 MgSO4:6H2O Hydroxyapatite 3.91 1.75 -2.15 Ca5(PO4)3OH - Jarosite-K -3.93 -12.05 -8.11 KFe3(SO4)2(OH)6 + Jarosite-K -3.93 -12.04 -8.11 KFe3(SO4)2(OH)6 Kieserite -7.47 -8.76 -1.29 MgSO4:H2O Manganite -5.52 19.82 25.34 MnOOH Melanterite -6.93 -9.32 -2.39 FeSO4:7H2O @@ -6016,7 +6016,7 @@ Si 7.205e-04 SiO2(a) -0.31 -3.14 -2.83 SiO2 Sylvite -6.94 -6.11 0.83 KCl Talc -3.58 19.44 23.03 Mg3Si4O10(OH)2 - Thenardite -9.65 -9.88 -0.24 Na2SO4 + Thenardite -9.64 -9.88 -0.24 Na2SO4 Vivianite 4.52 -31.48 -36.00 Fe3(PO4)2:8H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -6033,7 +6033,7 @@ Initial solution 23. Elements Molality Moles Alkalinity 9.433e-03 9.433e-03 - Amm 9.536e-04 9.536e-04 + Amm 9.003e-04 9.003e-04 Ca 2.448e-03 2.448e-03 Cl 5.942e-03 5.942e-03 F 2.190e-05 2.190e-05 @@ -6052,20 +6052,20 @@ Initial solution 23. pH = 6.970 pe = 4.000 - Specific Conductance (µS/cm, 11°C) = 1081 + Specific Conductance (µS/cm, 11°C) = 1078 Density (g/cm³) = 1.00052 Volume (L) = 1.00076 - Viscosity (mPa s) = 1.28223 + Viscosity (mPa s) = 1.28224 Activity of water = 0.999 - Ionic strength (mol/kgw) = 1.849e-02 + Ionic strength (mol/kgw) = 1.847e-02 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 1.175e-02 Total CO2 (mol/kg) = 1.175e-02 Temperature (°C) = 10.90 - Electrical balance (eq) = -4.060e-04 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -1.33 + Electrical balance (eq) = -4.593e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -1.51 Iterations = 10 (245 overall) - Total H = 1.110250e+02 + Total H = 1.110249e+02 Total O = 5.554209e+01 ---------------------------------Redox couples--------------------------------- @@ -6082,179 +6082,179 @@ Initial solution 23. H+ 1.198e-07 1.072e-07 -6.922 -6.970 -0.048 0.00 OH- 3.401e-08 2.971e-08 -7.468 -7.527 -0.059 -4.83 H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.02 -Amm 9.536e-04 - AmmH+ 9.519e-04 8.271e-04 -3.021 -3.082 -0.061 17.24 - Amm 1.537e-06 1.543e-06 -5.813 -5.812 0.002 23.58 - AmmHSO4- 1.585e-07 1.399e-07 -6.800 -6.854 -0.054 -13.44 +Amm 9.003e-04 + AmmH+ 8.987e-04 7.809e-04 -3.046 -3.107 -0.061 17.24 + Amm 1.451e-06 1.457e-06 -5.838 -5.836 0.002 23.58 + AmmHSO4- 1.497e-07 1.322e-07 -6.825 -6.879 -0.054 -13.45 C(4) 1.175e-02 HCO3- 9.120e-03 8.041e-03 -2.040 -2.095 -0.055 23.10 CO2 2.449e-03 2.456e-03 -2.611 -2.610 0.001 33.71 - FeHCO3+ 6.186e-05 5.426e-05 -4.209 -4.266 -0.057 (0) - MgHCO3+ 4.262e-05 3.733e-05 -4.370 -4.428 -0.058 5.02 - NaHCO3 2.938e-05 2.963e-05 -4.532 -4.528 0.004 31.85 - CaHCO3+ 2.630e-05 2.325e-05 -4.580 -4.634 -0.054 122.02 - CaCO3 4.938e-06 4.960e-06 -5.306 -5.305 0.002 -14.65 - CO3-2 4.144e-06 2.504e-06 -5.383 -5.601 -0.219 -5.68 - FeCO3 4.036e-06 4.053e-06 -5.394 -5.392 0.002 (0) + FeHCO3+ 6.186e-05 5.427e-05 -4.209 -4.265 -0.057 (0) + MgHCO3+ 4.263e-05 3.734e-05 -4.370 -4.428 -0.058 5.02 + NaHCO3 2.938e-05 2.964e-05 -4.532 -4.528 0.004 31.85 + CaHCO3+ 2.631e-05 2.326e-05 -4.580 -4.633 -0.054 122.02 + CaCO3 4.940e-06 4.961e-06 -5.306 -5.304 0.002 -14.65 + CO3-2 4.143e-06 2.504e-06 -5.383 -5.601 -0.219 -5.68 + FeCO3 4.037e-06 4.054e-06 -5.394 -5.392 0.002 (0) MnHCO3+ 3.227e-06 2.840e-06 -5.491 -5.547 -0.055 (0) - MgCO3 7.919e-07 7.953e-07 -6.101 -6.099 0.002 -17.07 - MnCO3 7.848e-07 7.881e-07 -6.105 -6.103 0.002 (0) - KHCO3 5.589e-07 5.592e-07 -6.253 -6.252 0.000 40.92 - (CO2)2 6.653e-08 6.681e-08 -7.177 -7.175 0.002 67.42 + MgCO3 7.922e-07 7.956e-07 -6.101 -6.099 0.002 -17.07 + MnCO3 7.850e-07 7.883e-07 -6.105 -6.103 0.002 (0) + KHCO3 5.590e-07 5.593e-07 -6.253 -6.252 0.000 40.92 + (CO2)2 6.654e-08 6.682e-08 -7.177 -7.175 0.002 67.42 Ca 2.448e-03 - Ca+2 2.385e-03 1.440e-03 -2.623 -2.841 -0.219 -18.14 - CaHCO3+ 2.630e-05 2.325e-05 -4.580 -4.634 -0.054 122.02 - CaHPO4 2.489e-05 2.500e-05 -4.604 -4.602 0.002 (0) - CaCO3 4.938e-06 4.960e-06 -5.306 -5.305 0.002 -14.65 - CaSO4 4.338e-06 4.356e-06 -5.363 -5.361 0.002 6.84 - CaH2PO4+ 2.460e-06 2.169e-06 -5.609 -5.664 -0.055 (0) - CaPO4- 4.736e-07 4.176e-07 -6.325 -6.379 -0.055 (0) - CaOH+ 2.542e-09 2.230e-09 -8.595 -8.652 -0.057 (0) - CaHSO4+ 2.928e-12 2.568e-12 -11.533 -11.590 -0.057 (0) + Ca+2 2.384e-03 1.441e-03 -2.623 -2.841 -0.219 -18.14 + CaHCO3+ 2.631e-05 2.326e-05 -4.580 -4.633 -0.054 122.02 + CaHPO4 2.490e-05 2.501e-05 -4.604 -4.602 0.002 (0) + CaCO3 4.940e-06 4.961e-06 -5.306 -5.304 0.002 -14.65 + CaSO4 4.341e-06 4.359e-06 -5.362 -5.361 0.002 6.84 + CaH2PO4+ 2.461e-06 2.170e-06 -5.609 -5.664 -0.055 (0) + CaPO4- 4.738e-07 4.177e-07 -6.324 -6.379 -0.055 (0) + CaOH+ 2.543e-09 2.231e-09 -8.595 -8.652 -0.057 (0) + CaHSO4+ 2.930e-12 2.570e-12 -11.533 -11.590 -0.057 (0) Cl 5.942e-03 Cl- 5.941e-03 5.198e-03 -2.226 -2.284 -0.058 17.52 - FeCl+ 5.519e-07 4.842e-07 -6.258 -6.315 -0.057 (0) - MnCl+ 9.534e-08 8.390e-08 -7.021 -7.076 -0.055 -7.67 + FeCl+ 5.520e-07 4.843e-07 -6.258 -6.315 -0.057 (0) + MnCl+ 9.535e-08 8.392e-08 -7.021 -7.076 -0.055 -7.67 HCl 2.057e-10 2.094e-10 -9.687 -9.679 0.008 (0) MnCl2 1.896e-10 1.904e-10 -9.722 -9.720 0.002 107.49 - MnCl3- 3.097e-13 2.725e-13 -12.509 -12.565 -0.055 43.95 - FeCl+2 4.688e-15 2.812e-15 -14.329 -14.551 -0.222 (0) + MnCl3- 3.098e-13 2.726e-13 -12.509 -12.564 -0.055 43.95 + FeCl+2 4.687e-15 2.813e-15 -14.329 -14.551 -0.222 (0) FeCl2+ 1.186e-16 1.044e-16 -15.926 -15.981 -0.055 (0) - FeCl3 5.402e-20 5.425e-20 -19.267 -19.266 0.002 (0) + FeCl3 5.404e-20 5.427e-20 -19.267 -19.265 0.002 (0) F 2.190e-05 F- 2.137e-05 1.867e-05 -4.670 -4.729 -0.059 -1.56 - MgF+ 4.441e-07 3.899e-07 -6.353 -6.409 -0.057 -10.54 - NaF 6.892e-08 6.922e-08 -7.162 -7.160 0.002 6.60 + MgF+ 4.442e-07 3.901e-07 -6.352 -6.409 -0.056 -10.54 + NaF 6.893e-08 6.923e-08 -7.162 -7.160 0.002 6.60 FeF+ 1.436e-08 1.260e-08 -7.843 -7.900 -0.057 (0) HF 2.336e-09 2.346e-09 -8.632 -8.630 0.002 11.70 - MnF+ 5.815e-10 5.118e-10 -9.235 -9.291 -0.055 (0) - FeF+2 1.127e-12 6.759e-13 -11.948 -12.170 -0.222 (0) - FeF2+ 4.787e-13 4.213e-13 -12.320 -12.375 -0.055 (0) - HF2- 1.673e-13 1.468e-13 -12.776 -12.833 -0.057 21.25 - FeF3 1.180e-14 1.185e-14 -13.928 -13.926 0.002 (0) - SiF6-2 2.760e-29 1.656e-29 -28.559 -28.781 -0.222 41.64 + MnF+ 5.816e-10 5.119e-10 -9.235 -9.291 -0.055 (0) + FeF+2 1.127e-12 6.760e-13 -11.948 -12.170 -0.222 (0) + FeF2+ 4.788e-13 4.214e-13 -12.320 -12.375 -0.055 (0) + HF2- 1.674e-13 1.468e-13 -12.776 -12.833 -0.057 21.25 + FeF3 1.181e-14 1.186e-14 -13.928 -13.926 0.002 (0) + SiF6-2 2.761e-29 1.657e-29 -28.559 -28.781 -0.222 41.64 Fe(2) 1.914e-04 - Fe+2 1.105e-04 6.748e-05 -3.957 -4.171 -0.214 -22.96 - FeHCO3+ 6.186e-05 5.426e-05 -4.209 -4.266 -0.057 (0) - FeHPO4 1.116e-05 1.121e-05 -4.952 -4.950 0.002 (0) - FeCO3 4.036e-06 4.053e-06 -5.394 -5.392 0.002 (0) - FeH2PO4+ 3.001e-06 2.646e-06 -5.523 -5.577 -0.055 (0) - FeCl+ 5.519e-07 4.842e-07 -6.258 -6.315 -0.057 (0) - FeSO4 1.732e-07 1.740e-07 -6.761 -6.760 0.002 37.42 - FeOH+ 7.484e-08 6.587e-08 -7.126 -7.181 -0.055 (0) + Fe+2 1.105e-04 6.749e-05 -3.957 -4.171 -0.214 -22.96 + FeHCO3+ 6.186e-05 5.427e-05 -4.209 -4.265 -0.057 (0) + FeHPO4 1.117e-05 1.121e-05 -4.952 -4.950 0.002 (0) + FeCO3 4.037e-06 4.054e-06 -5.394 -5.392 0.002 (0) + FeH2PO4+ 3.002e-06 2.647e-06 -5.523 -5.577 -0.055 (0) + FeCl+ 5.520e-07 4.843e-07 -6.258 -6.315 -0.057 (0) + FeSO4 1.733e-07 1.741e-07 -6.761 -6.759 0.002 37.42 + FeOH+ 7.485e-08 6.588e-08 -7.126 -7.181 -0.055 (0) FeF+ 1.436e-08 1.260e-08 -7.843 -7.900 -0.057 (0) - Fe(OH)2 1.437e-12 1.443e-12 -11.842 -11.841 0.002 (0) - FeHSO4+ 1.372e-13 1.203e-13 -12.863 -12.920 -0.057 (0) + Fe(OH)2 1.438e-12 1.444e-12 -11.842 -11.841 0.002 (0) + FeHSO4+ 1.372e-13 1.204e-13 -12.863 -12.919 -0.057 (0) Fe(OH)3- 4.915e-16 4.326e-16 -15.308 -15.364 -0.055 (0) Fe(3) 2.246e-06 Fe(OH)2+ 1.442e-06 1.272e-06 -5.841 -5.896 -0.055 (0) - Fe(OH)3 7.982e-07 8.016e-07 -6.098 -6.096 0.002 (0) + Fe(OH)3 7.983e-07 8.017e-07 -6.098 -6.096 0.002 (0) Fe(OH)4- 4.267e-09 3.762e-09 -8.370 -8.425 -0.055 (0) - FeOH+2 1.203e-09 7.217e-10 -8.920 -9.142 -0.222 (0) - FeF+2 1.127e-12 6.759e-13 -11.948 -12.170 -0.222 (0) - FeH2PO4+2 9.982e-13 6.032e-13 -12.001 -12.220 -0.219 (0) - FeF2+ 4.787e-13 4.213e-13 -12.320 -12.375 -0.055 (0) - FeHPO4+ 2.256e-13 1.985e-13 -12.647 -12.702 -0.055 (0) - Fe+3 7.816e-14 2.864e-14 -13.107 -13.543 -0.436 (0) - FeF3 1.180e-14 1.185e-14 -13.928 -13.926 0.002 (0) - FeSO4+ 4.886e-15 4.300e-15 -14.311 -14.367 -0.055 (0) - FeCl+2 4.688e-15 2.812e-15 -14.329 -14.551 -0.222 (0) - Fe2(OH)2+4 2.103e-16 2.584e-17 -15.677 -16.588 -0.911 (0) + FeOH+2 1.203e-09 7.218e-10 -8.920 -9.142 -0.222 (0) + FeF+2 1.127e-12 6.760e-13 -11.948 -12.170 -0.222 (0) + FeH2PO4+2 9.981e-13 6.033e-13 -12.001 -12.219 -0.219 (0) + FeF2+ 4.788e-13 4.214e-13 -12.320 -12.375 -0.055 (0) + FeHPO4+ 2.256e-13 1.986e-13 -12.647 -12.702 -0.055 (0) + Fe+3 7.813e-14 2.864e-14 -13.107 -13.543 -0.436 (0) + FeF3 1.181e-14 1.186e-14 -13.928 -13.926 0.002 (0) + FeSO4+ 4.889e-15 4.303e-15 -14.311 -14.366 -0.055 (0) + FeCl+2 4.687e-15 2.813e-15 -14.329 -14.551 -0.222 (0) + Fe2(OH)2+4 2.101e-16 2.585e-17 -15.678 -16.588 -0.910 (0) FeCl2+ 1.186e-16 1.044e-16 -15.926 -15.981 -0.055 (0) - Fe(SO4)2- 1.924e-18 1.687e-18 -17.716 -17.773 -0.057 (0) - Fe3(OH)4+5 7.121e-19 2.690e-20 -18.147 -19.570 -1.423 (0) - FeCl3 5.402e-20 5.425e-20 -19.267 -19.266 0.002 (0) + Fe(SO4)2- 1.925e-18 1.689e-18 -17.715 -17.772 -0.057 (0) + Fe3(OH)4+5 7.110e-19 2.691e-20 -18.148 -19.570 -1.422 (0) + FeCl3 5.404e-20 5.427e-20 -19.267 -19.265 0.002 (0) FeHSO4+2 2.167e-21 1.283e-21 -20.664 -20.892 -0.228 (0) H(0) 1.876e-25 H2 9.379e-26 9.419e-26 -25.028 -25.026 0.002 28.62 K 2.271e-04 K+ 2.265e-04 1.980e-04 -3.645 -3.703 -0.058 8.52 - KHCO3 5.589e-07 5.592e-07 -6.253 -6.252 0.000 40.92 - KSO4- 6.211e-08 5.521e-08 -7.207 -7.258 -0.051 12.57 + KHCO3 5.590e-07 5.593e-07 -6.253 -6.252 0.000 40.92 + KSO4- 6.214e-08 5.523e-08 -7.207 -7.258 -0.051 12.57 KHPO4- 1.827e-08 1.611e-08 -7.738 -7.793 -0.055 39.41 Mg 7.330e-04 - Mg+2 6.770e-04 4.133e-04 -3.169 -3.384 -0.214 -21.01 - MgHCO3+ 4.262e-05 3.733e-05 -4.370 -4.428 -0.058 5.02 - MgHPO4 9.657e-06 9.698e-06 -5.015 -5.013 0.002 (0) - MgSO4 1.415e-06 1.427e-06 -5.849 -5.845 0.004 -14.00 - MgH2PO4+ 8.990e-07 7.926e-07 -6.046 -6.101 -0.055 (0) - MgCO3 7.919e-07 7.953e-07 -6.101 -6.099 0.002 -17.07 - MgF+ 4.441e-07 3.899e-07 -6.353 -6.409 -0.057 -10.54 - MgPO4- 1.833e-07 1.616e-07 -6.737 -6.791 -0.055 (0) - MgOH+ 4.152e-09 3.678e-09 -8.382 -8.434 -0.053 (0) - Mg(SO4)2-2 1.892e-10 1.177e-10 -9.723 -9.929 -0.206 7.17 + Mg+2 6.770e-04 4.134e-04 -3.169 -3.384 -0.214 -21.01 + MgHCO3+ 4.263e-05 3.734e-05 -4.370 -4.428 -0.058 5.02 + MgHPO4 9.660e-06 9.701e-06 -5.015 -5.013 0.002 (0) + MgSO4 1.416e-06 1.428e-06 -5.849 -5.845 0.004 -14.00 + MgH2PO4+ 8.992e-07 7.929e-07 -6.046 -6.101 -0.055 (0) + MgCO3 7.922e-07 7.956e-07 -6.101 -6.099 0.002 -17.07 + MgF+ 4.442e-07 3.901e-07 -6.352 -6.409 -0.056 -10.54 + MgPO4- 1.834e-07 1.617e-07 -6.737 -6.791 -0.055 (0) + MgOH+ 4.153e-09 3.679e-09 -8.382 -8.434 -0.053 (0) + Mg(SO4)2-2 1.893e-10 1.178e-10 -9.723 -9.929 -0.206 7.16 Mn(2) 1.061e-05 - Mn+2 6.488e-06 3.962e-06 -5.188 -5.402 -0.214 -19.89 + Mn+2 6.487e-06 3.963e-06 -5.188 -5.402 -0.214 -19.89 MnHCO3+ 3.227e-06 2.840e-06 -5.491 -5.547 -0.055 (0) - MnCO3 7.848e-07 7.881e-07 -6.105 -6.103 0.002 (0) - MnCl+ 9.534e-08 8.390e-08 -7.021 -7.076 -0.055 -7.67 - MnSO4 1.005e-08 1.010e-08 -7.998 -7.996 0.002 30.33 - MnF+ 5.815e-10 5.118e-10 -9.235 -9.291 -0.055 (0) - MnOH+ 3.231e-10 2.843e-10 -9.491 -9.546 -0.055 (0) + MnCO3 7.850e-07 7.883e-07 -6.105 -6.103 0.002 (0) + MnCl+ 9.535e-08 8.392e-08 -7.021 -7.076 -0.055 -7.67 + MnSO4 1.006e-08 1.010e-08 -7.997 -7.996 0.002 30.33 + MnF+ 5.816e-10 5.119e-10 -9.235 -9.291 -0.055 (0) + MnOH+ 3.231e-10 2.844e-10 -9.491 -9.546 -0.055 (0) MnCl2 1.896e-10 1.904e-10 -9.722 -9.720 0.002 107.49 - MnCl3- 3.097e-13 2.725e-13 -12.509 -12.565 -0.055 43.95 - Mn(NO3)2 5.756e-15 5.781e-15 -14.240 -14.238 0.002 45.63 - Mn(OH)3- 5.791e-20 5.097e-20 -19.237 -19.293 -0.055 (0) -Mn(3) 3.848e-28 - Mn+3 3.848e-28 1.410e-28 -27.415 -27.851 -0.436 (0) + MnCl3- 3.098e-13 2.726e-13 -12.509 -12.564 -0.055 43.95 + Mn(NO3)2 5.758e-15 5.783e-15 -14.240 -14.238 0.002 45.63 + Mn(OH)3- 5.792e-20 5.098e-20 -19.237 -19.293 -0.055 (0) +Mn(3) 3.847e-28 + Mn+3 3.847e-28 1.410e-28 -27.415 -27.851 -0.436 (0) N(3) 4.037e-06 NO2- 4.037e-06 3.517e-06 -5.394 -5.454 -0.060 24.06 N(5) 2.161e-05 NO3- 2.161e-05 1.883e-05 -4.665 -4.725 -0.060 27.88 - Mn(NO3)2 5.756e-15 5.781e-15 -14.240 -14.238 0.002 45.63 + Mn(NO3)2 5.758e-15 5.783e-15 -14.240 -14.238 0.002 45.63 Na 7.360e-03 Na+ 7.328e-03 6.443e-03 -2.135 -2.191 -0.056 -2.25 - NaHCO3 2.938e-05 2.963e-05 -4.532 -4.528 0.004 31.85 + NaHCO3 2.938e-05 2.964e-05 -4.532 -4.528 0.004 31.85 NaSO4- 1.951e-06 1.721e-06 -5.710 -5.764 -0.054 -16.07 - NaHPO4- 5.946e-07 5.242e-07 -6.226 -6.280 -0.055 34.94 - NaF 6.892e-08 6.922e-08 -7.162 -7.160 0.002 6.60 + NaHPO4- 5.946e-07 5.243e-07 -6.226 -6.280 -0.055 34.94 + NaF 6.893e-08 6.923e-08 -7.162 -7.160 0.002 6.60 NaOH 1.906e-20 1.914e-20 -19.720 -19.718 0.002 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -47.107 -47.105 0.002 29.06 P 2.117e-04 - H2PO4- 8.875e-05 7.825e-05 -4.052 -4.107 -0.055 33.61 - HPO4-2 6.957e-05 4.173e-05 -4.158 -4.380 -0.222 7.35 - CaHPO4 2.489e-05 2.500e-05 -4.604 -4.602 0.002 (0) - FeHPO4 1.116e-05 1.121e-05 -4.952 -4.950 0.002 (0) - MgHPO4 9.657e-06 9.698e-06 -5.015 -5.013 0.002 (0) - FeH2PO4+ 3.001e-06 2.646e-06 -5.523 -5.577 -0.055 (0) - CaH2PO4+ 2.460e-06 2.169e-06 -5.609 -5.664 -0.055 (0) - MgH2PO4+ 8.990e-07 7.926e-07 -6.046 -6.101 -0.055 (0) - NaHPO4- 5.946e-07 5.242e-07 -6.226 -6.280 -0.055 34.94 - CaPO4- 4.736e-07 4.176e-07 -6.325 -6.379 -0.055 (0) - MgPO4- 1.833e-07 1.616e-07 -6.737 -6.791 -0.055 (0) + H2PO4- 8.875e-05 7.825e-05 -4.052 -4.106 -0.055 33.61 + HPO4-2 6.955e-05 4.173e-05 -4.158 -4.380 -0.222 7.35 + CaHPO4 2.490e-05 2.501e-05 -4.604 -4.602 0.002 (0) + FeHPO4 1.117e-05 1.121e-05 -4.952 -4.950 0.002 (0) + MgHPO4 9.660e-06 9.701e-06 -5.015 -5.013 0.002 (0) + FeH2PO4+ 3.002e-06 2.647e-06 -5.523 -5.577 -0.055 (0) + CaH2PO4+ 2.461e-06 2.170e-06 -5.609 -5.664 -0.055 (0) + MgH2PO4+ 8.992e-07 7.929e-07 -6.046 -6.101 -0.055 (0) + NaHPO4- 5.946e-07 5.243e-07 -6.226 -6.280 -0.055 34.94 + CaPO4- 4.738e-07 4.177e-07 -6.324 -6.379 -0.055 (0) + MgPO4- 1.834e-07 1.617e-07 -6.737 -6.791 -0.055 (0) KHPO4- 1.827e-08 1.611e-08 -7.738 -7.793 -0.055 39.41 H3PO4 1.030e-09 1.035e-09 -8.987 -8.985 0.002 46.45 - PO4-3 4.307e-10 1.306e-10 -9.366 -9.884 -0.518 -21.36 - FeH2PO4+2 9.982e-13 6.032e-13 -12.001 -12.220 -0.219 (0) - FeHPO4+ 2.256e-13 1.985e-13 -12.647 -12.702 -0.055 (0) + PO4-3 4.305e-10 1.306e-10 -9.366 -9.884 -0.518 -21.36 + FeH2PO4+2 9.981e-13 6.033e-13 -12.001 -12.219 -0.219 (0) + FeHPO4+ 2.256e-13 1.986e-13 -12.647 -12.702 -0.055 (0) S(6) 3.984e-05 - SO4-2 3.173e-05 1.900e-05 -4.499 -4.721 -0.223 16.48 - CaSO4 4.338e-06 4.356e-06 -5.363 -5.361 0.002 6.84 + SO4-2 3.173e-05 1.901e-05 -4.498 -4.721 -0.223 16.48 + CaSO4 4.341e-06 4.359e-06 -5.362 -5.361 0.002 6.84 NaSO4- 1.951e-06 1.721e-06 -5.710 -5.764 -0.054 -16.07 - MgSO4 1.415e-06 1.427e-06 -5.849 -5.845 0.004 -14.00 - FeSO4 1.732e-07 1.740e-07 -6.761 -6.760 0.002 37.42 - AmmHSO4- 1.585e-07 1.399e-07 -6.800 -6.854 -0.054 -13.44 - KSO4- 6.211e-08 5.521e-08 -7.207 -7.258 -0.051 12.57 - MnSO4 1.005e-08 1.010e-08 -7.998 -7.996 0.002 30.33 - Mg(SO4)2-2 1.892e-10 1.177e-10 -9.723 -9.929 -0.206 7.17 - HSO4- 1.691e-10 1.483e-10 -9.772 -9.829 -0.057 39.09 - CaHSO4+ 2.928e-12 2.568e-12 -11.533 -11.590 -0.057 (0) - FeHSO4+ 1.372e-13 1.203e-13 -12.863 -12.920 -0.057 (0) - FeSO4+ 4.886e-15 4.300e-15 -14.311 -14.367 -0.055 (0) - Fe(SO4)2- 1.924e-18 1.687e-18 -17.716 -17.773 -0.057 (0) + MgSO4 1.416e-06 1.428e-06 -5.849 -5.845 0.004 -14.00 + FeSO4 1.733e-07 1.741e-07 -6.761 -6.759 0.002 37.42 + AmmHSO4- 1.497e-07 1.322e-07 -6.825 -6.879 -0.054 -13.45 + KSO4- 6.214e-08 5.523e-08 -7.207 -7.258 -0.051 12.57 + MnSO4 1.006e-08 1.010e-08 -7.997 -7.996 0.002 30.33 + Mg(SO4)2-2 1.893e-10 1.178e-10 -9.723 -9.929 -0.206 7.16 + HSO4- 1.691e-10 1.484e-10 -9.772 -9.829 -0.057 39.09 + CaHSO4+ 2.930e-12 2.570e-12 -11.533 -11.590 -0.057 (0) + FeHSO4+ 1.372e-13 1.204e-13 -12.863 -12.919 -0.057 (0) + FeSO4+ 4.889e-15 4.303e-15 -14.311 -14.366 -0.055 (0) + Fe(SO4)2- 1.925e-18 1.689e-18 -17.715 -17.772 -0.057 (0) FeHSO4+2 2.167e-21 1.283e-21 -20.664 -20.892 -0.228 (0) Si 4.992e-04 H4SiO4 4.987e-04 5.009e-04 -3.302 -3.300 0.002 53.55 H3SiO4- 4.591e-07 4.021e-07 -6.338 -6.396 -0.058 27.52 - H2SiO4-2 1.556e-13 9.400e-14 -12.808 -13.027 -0.219 (0) - SiF6-2 2.760e-29 1.656e-29 -28.559 -28.781 -0.222 41.64 + H2SiO4-2 1.555e-13 9.400e-14 -12.808 -13.027 -0.219 (0) + SiF6-2 2.761e-29 1.657e-29 -28.559 -28.781 -0.222 41.64 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(284 K, 1 atm) - Amm(g) -7.92 -5.81 2.11 Amm + Amm(g) -7.94 -5.84 2.11 Amm Anhydrite -3.43 -7.56 -4.13 CaSO4 Aragonite -0.18 -8.44 -8.26 CaCO3 Arcanite -10.03 -12.13 -2.09 K2SO4 @@ -6276,7 +6276,7 @@ Si 4.992e-04 Hexahydrite -6.52 -8.11 -1.59 MgSO4:6H2O Hydroxyapatite 2.64 0.53 -2.11 Ca5(PO4)3OH Jarosite-K -3.88 -11.96 -8.07 KFe3(SO4)2(OH)6 - Kieserite -6.80 -8.11 -1.30 MgSO4:H2O + Kieserite -6.80 -8.10 -1.30 MgSO4:H2O Manganite -5.83 19.51 25.34 MnOOH Melanterite -6.50 -8.89 -2.40 FeSO4:7H2O Mirabilite -7.19 -9.11 -1.92 Na2SO4:10H2O @@ -6308,7 +6308,7 @@ Initial solution 24. Elements Molality Moles Alkalinity 5.484e-03 5.484e-03 - Amm 2.759e-04 2.759e-04 + Amm 2.605e-04 2.605e-04 Ca 9.812e-04 9.812e-04 Cl 3.859e-03 3.859e-03 F 2.950e-05 2.950e-05 @@ -6327,7 +6327,7 @@ Initial solution 24. pH = 7.330 pe = 4.000 - Specific Conductance (µS/cm, 11°C) = 674 + Specific Conductance (µS/cm, 11°C) = 673 Density (g/cm³) = 1.00013 Volume (L) = 1.00061 Viscosity (mPa s) = 1.27146 @@ -6337,8 +6337,8 @@ Initial solution 24. Total carbon (mol/kg) = 6.022e-03 Total CO2 (mol/kg) = 6.022e-03 Temperature (°C) = 11.10 - Electrical balance (eq) = -9.478e-04 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -5.18 + Electrical balance (eq) = -9.633e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -5.27 Iterations = 10 (255 overall) Total H = 1.110194e+02 Total O = 5.552589e+01 @@ -6354,182 +6354,182 @@ Initial solution 24. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 7.704e-08 6.929e-08 -7.113 -7.159 -0.046 -4.85 + OH- 7.703e-08 6.929e-08 -7.113 -7.159 -0.046 -4.85 H+ 5.122e-08 4.677e-08 -7.291 -7.330 -0.039 0.00 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.02 -Amm 2.759e-04 - AmmH+ 2.747e-04 2.463e-04 -3.561 -3.609 -0.047 17.21 - Amm 1.067e-06 1.069e-06 -5.972 -5.971 0.001 23.60 - AmmHSO4- 1.528e-07 1.384e-07 -6.816 -6.859 -0.043 -15.46 +Amm 2.605e-04 + AmmH+ 2.593e-04 2.325e-04 -3.586 -3.634 -0.047 17.21 + Amm 1.007e-06 1.010e-06 -5.997 -5.996 0.001 23.60 + AmmHSO4- 1.443e-07 1.307e-07 -6.841 -6.884 -0.043 -15.46 C(4) 6.022e-03 HCO3- 5.323e-03 4.816e-03 -2.274 -2.317 -0.044 23.10 CO2 6.382e-04 6.392e-04 -3.195 -3.194 0.001 33.72 NaHCO3 1.383e-05 1.390e-05 -4.859 -4.857 0.002 31.85 FeHCO3+ 1.375e-05 1.239e-05 -4.862 -4.907 -0.045 (0) MgHCO3+ 1.329e-05 1.197e-05 -4.876 -4.922 -0.045 5.01 - CaHCO3+ 6.871e-06 6.227e-06 -5.163 -5.206 -0.043 122.01 - CO3-2 5.158e-06 3.455e-06 -5.287 -5.462 -0.174 -5.76 - CaCO3 3.028e-06 3.035e-06 -5.519 -5.518 0.001 -14.65 + CaHCO3+ 6.872e-06 6.228e-06 -5.163 -5.206 -0.043 122.01 + CO3-2 5.158e-06 3.455e-06 -5.288 -5.462 -0.174 -5.76 + CaCO3 3.029e-06 3.036e-06 -5.519 -5.518 0.001 -14.65 FeCO3 2.128e-06 2.133e-06 -5.672 -5.671 0.001 (0) MnHCO3+ 8.168e-07 7.381e-07 -6.088 -6.132 -0.044 (0) - MgCO3 5.879e-07 5.893e-07 -6.231 -6.230 0.001 -17.07 - MnCO3 4.708e-07 4.719e-07 -6.327 -6.326 0.001 (0) + MgCO3 5.880e-07 5.894e-07 -6.231 -6.230 0.001 -17.07 + MnCO3 4.708e-07 4.720e-07 -6.327 -6.326 0.001 (0) KHCO3 2.519e-07 2.519e-07 -6.599 -6.599 0.000 40.92 (CO2)2 4.550e-09 4.561e-09 -8.342 -8.341 0.001 67.44 Ca 9.812e-04 - Ca+2 9.531e-04 6.380e-04 -3.021 -3.195 -0.174 -18.21 - CaHPO4 1.095e-05 1.097e-05 -4.961 -4.960 0.001 (0) - CaHCO3+ 6.871e-06 6.227e-06 -5.163 -5.206 -0.043 122.01 - CaSO4 6.370e-06 6.386e-06 -5.196 -5.195 0.001 6.85 - CaCO3 3.028e-06 3.035e-06 -5.519 -5.518 0.001 -14.65 - CaPO4- 4.662e-07 4.217e-07 -6.331 -6.375 -0.044 (0) - CaH2PO4+ 4.590e-07 4.152e-07 -6.338 -6.382 -0.044 (0) + Ca+2 9.531e-04 6.381e-04 -3.021 -3.195 -0.174 -18.21 + CaHPO4 1.095e-05 1.098e-05 -4.961 -4.960 0.001 (0) + CaHCO3+ 6.872e-06 6.228e-06 -5.163 -5.206 -0.043 122.01 + CaSO4 6.372e-06 6.387e-06 -5.196 -5.195 0.001 6.85 + CaCO3 3.029e-06 3.036e-06 -5.519 -5.518 0.001 -14.65 + CaPO4- 4.663e-07 4.218e-07 -6.331 -6.375 -0.044 (0) + CaH2PO4+ 4.591e-07 4.153e-07 -6.338 -6.382 -0.044 (0) CaOH+ 2.510e-09 2.263e-09 -8.600 -8.645 -0.045 (0) CaHSO4+ 1.827e-12 1.647e-12 -11.738 -11.783 -0.045 (0) Cl 3.859e-03 - Cl- 3.858e-03 3.473e-03 -2.414 -2.459 -0.046 17.50 + Cl- 3.858e-03 3.474e-03 -2.414 -2.459 -0.046 17.50 FeCl+ 1.369e-07 1.234e-07 -6.864 -6.909 -0.045 (0) MnCl+ 2.693e-08 2.433e-08 -7.570 -7.614 -0.044 -7.60 HCl 6.038e-11 6.101e-11 -10.219 -10.215 0.005 (0) - MnCl2 3.680e-11 3.689e-11 -10.434 -10.433 0.001 107.11 - MnCl3- 3.906e-14 3.529e-14 -13.408 -13.452 -0.044 43.90 - FeCl+2 1.096e-15 7.304e-16 -14.960 -15.136 -0.176 (0) + MnCl2 3.681e-11 3.690e-11 -10.434 -10.433 0.001 107.11 + MnCl3- 3.906e-14 3.530e-14 -13.408 -13.452 -0.044 43.90 + FeCl+2 1.095e-15 7.305e-16 -14.960 -15.136 -0.176 (0) FeCl2+ 1.991e-17 1.799e-17 -16.701 -16.745 -0.044 (0) - FeCl3 6.233e-21 6.249e-21 -20.205 -20.204 0.001 (0) + FeCl3 6.234e-21 6.250e-21 -20.205 -20.204 0.001 (0) F 2.950e-05 F- 2.909e-05 2.617e-05 -4.536 -4.582 -0.046 -1.58 MgF+ 3.256e-07 2.938e-07 -6.487 -6.532 -0.045 -10.56 - NaF 7.531e-08 7.549e-08 -7.123 -7.122 0.001 6.62 - FeF+ 7.469e-09 6.734e-09 -8.127 -8.172 -0.045 (0) + NaF 7.531e-08 7.550e-08 -7.123 -7.122 0.001 6.62 + FeF+ 7.470e-09 6.734e-09 -8.127 -8.172 -0.045 (0) HF 1.437e-09 1.440e-09 -8.843 -8.842 0.001 11.72 MnF+ 3.445e-10 3.113e-10 -9.463 -9.507 -0.044 (0) FeF+2 5.503e-13 3.669e-13 -12.259 -12.435 -0.176 (0) - FeF2+ 3.556e-13 3.214e-13 -12.449 -12.493 -0.044 (0) + FeF2+ 3.557e-13 3.214e-13 -12.449 -12.493 -0.044 (0) HF2- 1.404e-13 1.266e-13 -12.853 -12.898 -0.045 21.24 - FeF3 1.265e-14 1.268e-14 -13.898 -13.897 0.001 (0) + FeF3 1.266e-14 1.269e-14 -13.898 -13.897 0.001 (0) SiF6-2 3.946e-30 2.631e-30 -29.404 -29.580 -0.176 41.56 Fe(2) 5.915e-05 - Fe+2 3.816e-05 2.573e-05 -4.418 -4.590 -0.171 -23.02 + Fe+2 3.816e-05 2.573e-05 -4.418 -4.589 -0.171 -23.02 FeHCO3+ 1.375e-05 1.239e-05 -4.862 -4.907 -0.045 (0) - FeHPO4 4.210e-06 4.220e-06 -5.376 -5.375 0.001 (0) + FeHPO4 4.211e-06 4.221e-06 -5.376 -5.375 0.001 (0) FeCO3 2.128e-06 2.133e-06 -5.672 -5.671 0.001 (0) - FeH2PO4+ 4.801e-07 4.344e-07 -6.319 -6.362 -0.044 (0) - FeSO4 2.195e-07 2.201e-07 -6.658 -6.657 0.001 37.10 + FeH2PO4+ 4.802e-07 4.344e-07 -6.319 -6.362 -0.044 (0) + FeSO4 2.196e-07 2.201e-07 -6.658 -6.657 0.001 37.10 FeCl+ 1.369e-07 1.234e-07 -6.864 -6.909 -0.045 (0) FeOH+ 6.475e-08 5.851e-08 -7.189 -7.233 -0.044 (0) - FeF+ 7.469e-09 6.734e-09 -8.127 -8.172 -0.045 (0) - Fe(OH)2 2.987e-12 2.995e-12 -11.525 -11.524 0.001 (0) - FeHSO4+ 7.369e-14 6.643e-14 -13.133 -13.178 -0.045 (0) + FeF+ 7.470e-09 6.734e-09 -8.127 -8.172 -0.045 (0) + Fe(OH)2 2.988e-12 2.995e-12 -11.525 -11.524 0.001 (0) + FeHSO4+ 7.370e-14 6.645e-14 -13.133 -13.178 -0.045 (0) Fe(OH)3- 2.281e-15 2.061e-15 -14.642 -14.686 -0.044 (0) -Fe(3) 6.786e-06 +Fe(3) 6.787e-06 Fe(OH)3 3.830e-06 3.839e-06 -5.417 -5.416 0.001 (0) Fe(OH)2+ 2.910e-06 2.632e-06 -5.536 -5.580 -0.044 (0) Fe(OH)4- 4.604e-08 4.165e-08 -7.337 -7.380 -0.044 (0) FeOH+2 9.698e-10 6.466e-10 -9.013 -9.189 -0.176 (0) FeF+2 5.503e-13 3.669e-13 -12.259 -12.435 -0.176 (0) - FeF2+ 3.556e-13 3.214e-13 -12.449 -12.493 -0.044 (0) + FeF2+ 3.557e-13 3.214e-13 -12.449 -12.493 -0.044 (0) FeH2PO4+2 1.496e-13 1.002e-13 -12.825 -12.999 -0.174 (0) - FeHPO4+ 8.432e-14 7.620e-14 -13.074 -13.118 -0.044 (0) - Fe+3 2.505e-14 1.105e-14 -13.601 -13.956 -0.355 (0) - FeF3 1.265e-14 1.268e-14 -13.898 -13.897 0.001 (0) - FeSO4+ 6.099e-15 5.511e-15 -14.215 -14.259 -0.044 (0) - FeCl+2 1.096e-15 7.304e-16 -14.960 -15.136 -0.176 (0) - Fe2(OH)2+4 1.080e-16 2.055e-17 -15.967 -16.687 -0.720 (0) + FeHPO4+ 8.433e-14 7.621e-14 -13.074 -13.118 -0.044 (0) + Fe+3 2.504e-14 1.105e-14 -13.601 -13.956 -0.355 (0) + FeF3 1.266e-14 1.269e-14 -13.898 -13.897 0.001 (0) + FeSO4+ 6.100e-15 5.513e-15 -14.215 -14.259 -0.044 (0) + FeCl+2 1.095e-15 7.305e-16 -14.960 -15.136 -0.176 (0) + Fe2(OH)2+4 1.079e-16 2.056e-17 -15.967 -16.687 -0.720 (0) FeCl2+ 1.991e-17 1.799e-17 -16.701 -16.745 -0.044 (0) - Fe(SO4)2- 7.933e-18 7.151e-18 -17.101 -17.146 -0.045 (0) - Fe3(OH)4+5 5.796e-19 4.340e-20 -18.237 -19.363 -1.126 (0) - FeCl3 6.233e-21 6.249e-21 -20.205 -20.204 0.001 (0) - FeHSO4+2 1.085e-21 7.168e-22 -20.964 -21.145 -0.180 (0) + Fe(SO4)2- 7.936e-18 7.154e-18 -17.100 -17.145 -0.045 (0) + Fe3(OH)4+5 5.792e-19 4.341e-20 -18.237 -19.362 -1.125 (0) + FeCl3 6.234e-21 6.250e-21 -20.205 -20.204 0.001 (0) + FeHSO4+2 1.085e-21 7.170e-22 -20.964 -21.144 -0.180 (0) H(0) 3.573e-26 H2 1.786e-26 1.791e-26 -25.748 -25.747 0.001 28.62 K 1.653e-04 K+ 1.649e-04 1.484e-04 -3.783 -3.829 -0.046 8.51 KHCO3 2.519e-07 2.519e-07 -6.599 -6.599 0.000 40.92 - KSO4- 1.505e-07 1.368e-07 -6.823 -6.864 -0.041 12.59 + KSO4- 1.505e-07 1.368e-07 -6.822 -6.864 -0.041 12.59 KHPO4- 1.318e-08 1.192e-08 -7.880 -7.924 -0.044 39.36 Mg 3.507e-04 Mg+2 3.284e-04 2.213e-04 -3.484 -3.655 -0.171 -21.09 MgHCO3+ 1.329e-05 1.197e-05 -4.876 -4.922 -0.045 5.01 - MgHPO4 5.134e-06 5.147e-06 -5.290 -5.288 0.001 (0) - MgSO4 2.526e-06 2.538e-06 -5.598 -5.595 0.002 -13.89 - MgCO3 5.879e-07 5.893e-07 -6.231 -6.230 0.001 -17.07 + MgHPO4 5.135e-06 5.148e-06 -5.289 -5.288 0.001 (0) + MgSO4 2.527e-06 2.539e-06 -5.597 -5.595 0.002 -13.89 + MgCO3 5.880e-07 5.894e-07 -6.231 -6.230 0.001 -17.07 MgF+ 3.256e-07 2.938e-07 -6.487 -6.532 -0.045 -10.56 - MgPO4- 2.181e-07 1.973e-07 -6.661 -6.705 -0.044 (0) - MgH2PO4+ 2.028e-07 1.834e-07 -6.693 -6.737 -0.044 (0) - MgOH+ 5.073e-09 4.603e-09 -8.295 -8.337 -0.042 (0) - Mg(SO4)2-2 1.009e-09 6.888e-10 -8.996 -9.162 -0.166 4.28 + MgPO4- 2.182e-07 1.974e-07 -6.661 -6.705 -0.044 (0) + MgH2PO4+ 2.028e-07 1.835e-07 -6.693 -6.736 -0.044 (0) + MgOH+ 5.073e-09 4.604e-09 -8.295 -8.337 -0.042 (0) + Mg(SO4)2-2 1.010e-09 6.891e-10 -8.996 -9.162 -0.166 4.27 Mn(2) 3.880e-06 Mn+2 2.550e-06 1.720e-06 -5.593 -5.765 -0.171 -20.24 MnHCO3+ 8.168e-07 7.381e-07 -6.088 -6.132 -0.044 (0) - MnCO3 4.708e-07 4.719e-07 -6.327 -6.326 0.001 (0) + MnCO3 4.708e-07 4.720e-07 -6.327 -6.326 0.001 (0) MnCl+ 2.693e-08 2.433e-08 -7.570 -7.614 -0.044 -7.60 - MnSO4 1.450e-08 1.454e-08 -7.839 -7.837 0.001 30.19 + MnSO4 1.451e-08 1.454e-08 -7.838 -7.837 0.001 30.19 MnF+ 3.445e-10 3.113e-10 -9.463 -9.507 -0.044 (0) - MnOH+ 3.185e-10 2.878e-10 -9.497 -9.541 -0.044 (0) - MnCl2 3.680e-11 3.689e-11 -10.434 -10.433 0.001 107.11 - MnCl3- 3.906e-14 3.529e-14 -13.408 -13.452 -0.044 43.90 - Mn(NO3)2 9.135e-15 9.157e-15 -14.039 -14.038 0.001 45.55 + MnOH+ 3.186e-10 2.879e-10 -9.497 -9.541 -0.044 (0) + MnCl2 3.681e-11 3.690e-11 -10.434 -10.433 0.001 107.11 + MnCl3- 3.906e-14 3.530e-14 -13.408 -13.452 -0.044 43.90 + Mn(NO3)2 9.136e-15 9.159e-15 -14.039 -14.038 0.001 45.55 Mn(OH)3- 2.945e-19 2.661e-19 -18.531 -18.575 -0.044 (0) Mn(3) 1.432e-28 - Mn+3 1.432e-28 6.319e-29 -27.844 -28.199 -0.355 (0) + Mn+3 1.432e-28 6.320e-29 -27.844 -28.199 -0.355 (0) N(3) 5.942e-06 - NO2- 5.942e-06 5.336e-06 -5.226 -5.273 -0.047 24.06 + NO2- 5.942e-06 5.337e-06 -5.226 -5.273 -0.047 24.06 N(5) 4.007e-05 NO3- 4.007e-05 3.598e-05 -4.397 -4.444 -0.047 27.88 - Mn(NO3)2 9.135e-15 9.157e-15 -14.039 -14.038 0.001 45.55 + Mn(NO3)2 9.136e-15 9.159e-15 -14.039 -14.038 0.001 45.55 Na 5.572e-03 - Na+ 5.552e-03 5.013e-03 -2.256 -2.300 -0.044 -2.29 + Na+ 5.552e-03 5.014e-03 -2.256 -2.300 -0.044 -2.29 NaHCO3 1.383e-05 1.390e-05 -4.859 -4.857 0.002 31.85 - NaSO4- 4.902e-06 4.436e-06 -5.310 -5.353 -0.043 -18.04 - NaHPO4- 4.452e-07 4.027e-07 -6.351 -6.395 -0.044 34.47 - NaF 7.531e-08 7.549e-08 -7.123 -7.122 0.001 6.62 + NaSO4- 4.903e-06 4.437e-06 -5.310 -5.353 -0.043 -18.05 + NaHPO4- 4.452e-07 4.028e-07 -6.351 -6.395 -0.044 34.47 + NaF 7.531e-08 7.550e-08 -7.123 -7.122 0.001 6.62 NaOH 3.465e-20 3.474e-20 -19.460 -19.459 0.001 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -45.593 -45.592 0.001 29.08 P 1.216e-04 HPO4-2 6.179e-05 4.120e-05 -4.209 -4.385 -0.176 7.24 H2PO4- 3.723e-05 3.368e-05 -4.429 -4.473 -0.044 33.57 - CaHPO4 1.095e-05 1.097e-05 -4.961 -4.960 0.001 (0) - MgHPO4 5.134e-06 5.147e-06 -5.290 -5.288 0.001 (0) - FeHPO4 4.210e-06 4.220e-06 -5.376 -5.375 0.001 (0) - FeH2PO4+ 4.801e-07 4.344e-07 -6.319 -6.362 -0.044 (0) - CaPO4- 4.662e-07 4.217e-07 -6.331 -6.375 -0.044 (0) - CaH2PO4+ 4.590e-07 4.152e-07 -6.338 -6.382 -0.044 (0) - NaHPO4- 4.452e-07 4.027e-07 -6.351 -6.395 -0.044 34.47 - MgPO4- 2.181e-07 1.973e-07 -6.661 -6.705 -0.044 (0) - MgH2PO4+ 2.028e-07 1.834e-07 -6.693 -6.737 -0.044 (0) + CaHPO4 1.095e-05 1.098e-05 -4.961 -4.960 0.001 (0) + MgHPO4 5.135e-06 5.148e-06 -5.289 -5.288 0.001 (0) + FeHPO4 4.211e-06 4.221e-06 -5.376 -5.375 0.001 (0) + FeH2PO4+ 4.802e-07 4.344e-07 -6.319 -6.362 -0.044 (0) + CaPO4- 4.663e-07 4.218e-07 -6.331 -6.375 -0.044 (0) + CaH2PO4+ 4.591e-07 4.153e-07 -6.338 -6.382 -0.044 (0) + NaHPO4- 4.452e-07 4.028e-07 -6.351 -6.395 -0.044 34.47 + MgPO4- 2.182e-07 1.974e-07 -6.661 -6.705 -0.044 (0) + MgH2PO4+ 2.028e-07 1.835e-07 -6.693 -6.736 -0.044 (0) KHPO4- 1.318e-08 1.192e-08 -7.880 -7.924 -0.044 39.36 - PO4-3 7.590e-10 2.967e-10 -9.120 -9.528 -0.408 -21.61 + PO4-3 7.588e-10 2.967e-10 -9.120 -9.528 -0.408 -21.62 H3PO4 1.945e-10 1.949e-10 -9.711 -9.710 0.001 46.47 FeH2PO4+2 1.496e-13 1.002e-13 -12.825 -12.999 -0.174 (0) - FeHPO4+ 8.432e-14 7.620e-14 -13.074 -13.118 -0.044 (0) + FeHPO4+ 8.433e-14 7.621e-14 -13.074 -13.118 -0.044 (0) S(6) 1.086e-04 - SO4-2 9.427e-05 6.279e-05 -4.026 -4.202 -0.176 15.50 - CaSO4 6.370e-06 6.386e-06 -5.196 -5.195 0.001 6.85 - NaSO4- 4.902e-06 4.436e-06 -5.310 -5.353 -0.043 -18.04 - MgSO4 2.526e-06 2.538e-06 -5.598 -5.595 0.002 -13.89 - FeSO4 2.195e-07 2.201e-07 -6.658 -6.657 0.001 37.10 - AmmHSO4- 1.528e-07 1.384e-07 -6.816 -6.859 -0.043 -15.46 - KSO4- 1.505e-07 1.368e-07 -6.823 -6.864 -0.041 12.59 - MnSO4 1.450e-08 1.454e-08 -7.839 -7.837 0.001 30.19 - Mg(SO4)2-2 1.009e-09 6.888e-10 -8.996 -9.162 -0.166 4.28 - HSO4- 2.382e-10 2.147e-10 -9.623 -9.668 -0.045 39.09 + SO4-2 9.427e-05 6.280e-05 -4.026 -4.202 -0.176 15.50 + CaSO4 6.372e-06 6.387e-06 -5.196 -5.195 0.001 6.85 + NaSO4- 4.903e-06 4.437e-06 -5.310 -5.353 -0.043 -18.05 + MgSO4 2.527e-06 2.539e-06 -5.597 -5.595 0.002 -13.89 + FeSO4 2.196e-07 2.201e-07 -6.658 -6.657 0.001 37.10 + KSO4- 1.505e-07 1.368e-07 -6.822 -6.864 -0.041 12.59 + AmmHSO4- 1.443e-07 1.307e-07 -6.841 -6.884 -0.043 -15.46 + MnSO4 1.451e-08 1.454e-08 -7.838 -7.837 0.001 30.19 + Mg(SO4)2-2 1.010e-09 6.891e-10 -8.996 -9.162 -0.166 4.27 + HSO4- 2.382e-10 2.148e-10 -9.623 -9.668 -0.045 39.09 CaHSO4+ 1.827e-12 1.647e-12 -11.738 -11.783 -0.045 (0) - FeHSO4+ 7.369e-14 6.643e-14 -13.133 -13.178 -0.045 (0) - FeSO4+ 6.099e-15 5.511e-15 -14.215 -14.259 -0.044 (0) - Fe(SO4)2- 7.933e-18 7.151e-18 -17.101 -17.146 -0.045 (0) - FeHSO4+2 1.085e-21 7.168e-22 -20.964 -21.145 -0.180 (0) + FeHSO4+ 7.370e-14 6.645e-14 -13.133 -13.178 -0.045 (0) + FeSO4+ 6.100e-15 5.513e-15 -14.215 -14.259 -0.044 (0) + Fe(SO4)2- 7.936e-18 7.154e-18 -17.100 -17.145 -0.045 (0) + FeHSO4+2 1.085e-21 7.170e-22 -20.964 -21.144 -0.180 (0) Si 2.951e-04 H4SiO4 2.945e-04 2.952e-04 -3.531 -3.530 0.001 53.52 - H3SiO4- 6.078e-07 5.475e-07 -6.216 -6.262 -0.045 27.51 - H2SiO4-2 4.445e-13 2.978e-13 -12.352 -12.526 -0.174 (0) + H3SiO4- 6.077e-07 5.475e-07 -6.216 -6.262 -0.045 27.51 + H2SiO4-2 4.445e-13 2.977e-13 -12.352 -12.526 -0.174 (0) SiF6-2 3.946e-30 2.631e-30 -29.404 -29.580 -0.176 41.56 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(284 K, 1 atm) - Amm(g) -8.07 -5.97 2.10 Amm + Amm(g) -8.10 -6.00 2.10 Amm Anhydrite -3.26 -7.40 -4.13 CaSO4 Aragonite -0.40 -8.66 -8.26 CaCO3 Arcanite -9.77 -11.86 -2.09 K2SO4 @@ -6564,7 +6564,7 @@ Si 2.951e-04 Sepiolite(d) -7.24 11.42 18.66 Mg2Si3O7.5OH:3H2O Siderite 0.75 -10.05 -10.80 FeCO3 SiO2(a) -0.70 -3.53 -2.83 SiO2 - Sylvite -7.12 -6.29 0.83 KCl + Sylvite -7.11 -6.29 0.83 KCl Talc -4.16 18.90 23.06 Mg3Si4O10(OH)2 Thenardite -8.57 -8.80 -0.23 Na2SO4 Vivianite 3.18 -32.82 -36.00 Fe3(PO4)2:8H2O @@ -6583,7 +6583,7 @@ Initial solution 25. Elements Molality Moles Alkalinity 1.496e-02 1.496e-02 - Amm 7.060e-04 7.060e-04 + Amm 6.665e-04 6.665e-04 Ca 4.076e-03 4.076e-03 Cl 1.926e-02 1.926e-02 F 1.709e-05 1.709e-05 @@ -6600,20 +6600,20 @@ Initial solution 25. pH = 6.960 pe = 4.000 - Specific Conductance (µS/cm, 11°C) = 2383 + Specific Conductance (µS/cm, 11°C) = 2382 Density (g/cm³) = 1.00140 Volume (L) = 1.00111 Viscosity (mPa s) = 1.28525 Activity of water = 0.999 - Ionic strength (mol/kgw) = 3.864e-02 + Ionic strength (mol/kgw) = 3.862e-02 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 1.862e-02 Total CO2 (mol/kg) = 1.862e-02 Temperature (°C) = 11.03 - Electrical balance (eq) = -2.077e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -3.15 + Electrical balance (eq) = -2.117e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -3.21 Iterations = 11 (266 overall) - Total H = 1.110303e+02 + Total H = 1.110302e+02 Total O = 5.556124e+01 ----------------------------Distribution of species---------------------------- @@ -6622,175 +6622,175 @@ Initial solution 25. Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.265e-07 1.096e-07 -6.898 -6.960 -0.062 0.00 - OH- 3.530e-08 2.935e-08 -7.452 -7.532 -0.080 -4.75 + OH- 3.529e-08 2.935e-08 -7.452 -7.532 -0.080 -4.75 H2O 5.551e+01 9.989e-01 1.744 -0.000 0.000 18.02 -Amm 7.060e-04 - AmmH+ 7.048e-04 5.802e-04 -3.152 -3.236 -0.084 17.32 - Amm 1.059e-06 1.069e-06 -5.975 -5.971 0.004 23.59 - AmmHSO4- 9.818e-08 8.316e-08 -7.008 -7.080 -0.072 -9.91 +Amm 6.665e-04 + AmmH+ 6.654e-04 5.478e-04 -3.177 -3.261 -0.084 17.32 + Amm 1.000e-06 1.009e-06 -6.000 -5.996 0.004 23.59 + AmmHSO4- 9.272e-08 7.853e-08 -7.033 -7.105 -0.072 -9.91 C(4) 1.862e-02 HCO3- 1.444e-02 1.221e-02 -1.840 -1.913 -0.073 23.20 CO2 3.786e-03 3.809e-03 -2.422 -2.419 0.003 33.72 MgHCO3+ 1.319e-04 1.102e-04 -3.880 -3.958 -0.078 5.06 NaHCO3 1.112e-04 1.132e-04 -3.954 -3.946 0.008 31.85 - CaHCO3+ 5.910e-05 5.021e-05 -4.228 -4.299 -0.071 122.06 - FeHCO3+ 5.884e-05 4.938e-05 -4.230 -4.306 -0.076 (0) + CaHCO3+ 5.911e-05 5.022e-05 -4.228 -4.299 -0.071 122.06 + FeHCO3+ 5.885e-05 4.938e-05 -4.230 -4.306 -0.076 (0) CaCO3 1.036e-05 1.045e-05 -4.985 -4.981 0.004 -14.65 CO3-2 7.293e-06 3.730e-06 -5.137 -5.428 -0.291 -5.42 - MnHCO3+ 5.363e-06 4.520e-06 -5.271 -5.345 -0.074 (0) - FeCO3 3.586e-06 3.618e-06 -5.445 -5.442 0.004 (0) + MnHCO3+ 5.363e-06 4.521e-06 -5.271 -5.345 -0.074 (0) + FeCO3 3.586e-06 3.618e-06 -5.445 -5.441 0.004 (0) MgCO3 2.287e-06 2.308e-06 -5.641 -5.637 0.004 -17.07 - KHCO3 2.119e-06 2.121e-06 -5.674 -5.673 0.000 40.92 + KHCO3 2.120e-06 2.121e-06 -5.674 -5.673 0.000 40.92 MnCO3 1.220e-06 1.231e-06 -5.914 -5.910 0.004 (0) (CO2)2 1.600e-07 1.615e-07 -6.796 -6.792 0.004 67.44 Ca 4.076e-03 Ca+2 3.974e-03 2.036e-03 -2.401 -2.691 -0.290 -18.01 - CaHCO3+ 5.910e-05 5.021e-05 -4.228 -4.299 -0.071 122.06 + CaHCO3+ 5.911e-05 5.022e-05 -4.228 -4.299 -0.071 122.06 CaHPO4 2.468e-05 2.490e-05 -4.608 -4.604 0.004 (0) CaCO3 1.036e-05 1.045e-05 -4.985 -4.981 0.004 -14.65 - CaSO4 5.156e-06 5.203e-06 -5.288 -5.284 0.004 6.85 - CaH2PO4+ 2.613e-06 2.209e-06 -5.583 -5.656 -0.073 (0) + CaSO4 5.158e-06 5.204e-06 -5.288 -5.284 0.004 6.85 + CaH2PO4+ 2.613e-06 2.210e-06 -5.583 -5.656 -0.073 (0) CaPO4- 4.820e-07 4.076e-07 -6.317 -6.390 -0.073 (0) CaOH+ 3.668e-09 3.078e-09 -8.436 -8.512 -0.076 (0) - CaHSO4+ 3.746e-12 3.143e-12 -11.426 -11.503 -0.076 (0) + CaHSO4+ 3.747e-12 3.144e-12 -11.426 -11.502 -0.076 (0) Cl 1.926e-02 - Cl- 1.926e-02 1.606e-02 -1.715 -1.794 -0.079 17.58 - FeCl+ 1.069e-06 8.967e-07 -5.971 -6.047 -0.076 (0) - MnCl+ 3.225e-07 2.718e-07 -6.492 -6.566 -0.074 -7.58 + Cl- 1.926e-02 1.607e-02 -1.715 -1.794 -0.079 17.58 + FeCl+ 1.069e-06 8.968e-07 -5.971 -6.047 -0.076 (0) + MnCl+ 3.225e-07 2.718e-07 -6.491 -6.566 -0.074 -7.58 MnCl2 1.889e-09 1.906e-09 -8.724 -8.720 0.004 107.24 HCl 6.372e-10 6.618e-10 -9.196 -9.179 0.016 (0) - MnCl3- 1.001e-11 8.434e-12 -11.000 -11.074 -0.074 44.04 - FeCl+2 1.045e-14 5.273e-15 -13.981 -14.278 -0.297 (0) - FeCl2+ 7.144e-16 6.022e-16 -15.146 -15.220 -0.074 (0) - FeCl3 9.588e-19 9.674e-19 -18.018 -18.014 0.004 (0) + MnCl3- 1.001e-11 8.435e-12 -11.000 -11.074 -0.074 44.04 + FeCl+2 1.045e-14 5.274e-15 -13.981 -14.278 -0.297 (0) + FeCl2+ 7.145e-16 6.022e-16 -15.146 -15.220 -0.074 (0) + FeCl3 9.590e-19 9.675e-19 -18.018 -18.014 0.004 (0) F 1.709e-05 F- 1.630e-05 1.356e-05 -4.788 -4.868 -0.080 -1.50 - MgF+ 6.576e-07 5.519e-07 -6.182 -6.258 -0.076 -10.51 + MgF+ 6.576e-07 5.520e-07 -6.182 -6.258 -0.076 -10.51 NaF 1.248e-07 1.259e-07 -6.904 -6.900 0.004 6.61 - FeF+ 6.533e-09 5.482e-09 -8.185 -8.261 -0.076 (0) + FeF+ 6.533e-09 5.483e-09 -8.185 -8.261 -0.076 (0) HF 1.732e-09 1.747e-09 -8.762 -8.758 0.004 11.71 MnF+ 4.622e-10 3.896e-10 -9.335 -9.409 -0.074 (0) FeF+2 5.885e-13 2.971e-13 -12.230 -12.527 -0.297 (0) FeF2+ 1.598e-13 1.347e-13 -12.796 -12.871 -0.074 (0) HF2- 9.476e-14 7.952e-14 -13.023 -13.100 -0.076 21.31 - FeF3 2.730e-15 2.754e-15 -14.564 -14.560 0.004 (0) - SiF6-2 5.438e-30 2.745e-30 -29.265 -29.561 -0.297 41.86 + FeF3 2.730e-15 2.755e-15 -14.564 -14.560 0.004 (0) + SiF6-2 5.438e-30 2.746e-30 -29.265 -29.561 -0.297 41.86 Fe(2) 1.473e-04 - Fe+2 7.761e-05 4.044e-05 -4.110 -4.393 -0.283 -22.82 - FeHCO3+ 5.884e-05 4.938e-05 -4.230 -4.306 -0.076 (0) - FeHPO4 4.680e-06 4.722e-06 -5.330 -5.326 0.004 (0) - FeCO3 3.586e-06 3.618e-06 -5.445 -5.442 0.004 (0) + Fe+2 7.760e-05 4.044e-05 -4.110 -4.393 -0.283 -22.82 + FeHCO3+ 5.885e-05 4.938e-05 -4.230 -4.306 -0.076 (0) + FeHPO4 4.681e-06 4.723e-06 -5.330 -5.326 0.004 (0) + FeCO3 3.586e-06 3.618e-06 -5.445 -5.441 0.004 (0) FeH2PO4+ 1.348e-06 1.140e-06 -5.870 -5.943 -0.073 (0) - FeCl+ 1.069e-06 8.967e-07 -5.971 -6.047 -0.076 (0) - FeSO4 8.745e-08 8.823e-08 -7.058 -7.054 0.004 37.21 - FeOH+ 4.622e-08 3.896e-08 -7.335 -7.409 -0.074 (0) - FeF+ 6.533e-09 5.482e-09 -8.185 -8.261 -0.076 (0) - Fe(OH)2 8.369e-13 8.444e-13 -12.077 -12.073 0.004 (0) - FeHSO4+ 7.440e-14 6.244e-14 -13.128 -13.205 -0.076 (0) + FeCl+ 1.069e-06 8.968e-07 -5.971 -6.047 -0.076 (0) + FeSO4 8.747e-08 8.825e-08 -7.058 -7.054 0.004 37.21 + FeOH+ 4.623e-08 3.897e-08 -7.335 -7.409 -0.074 (0) + FeF+ 6.533e-09 5.483e-09 -8.185 -8.261 -0.076 (0) + Fe(OH)2 8.370e-13 8.444e-13 -12.077 -12.073 0.004 (0) + FeHSO4+ 7.442e-14 6.245e-14 -13.128 -13.204 -0.076 (0) Fe(OH)3- 2.936e-16 2.475e-16 -15.532 -15.606 -0.074 (0) Fe(3) 1.338e-06 - Fe(OH)2+ 8.783e-07 7.428e-07 -6.056 -6.129 -0.073 (0) + Fe(OH)2+ 8.784e-07 7.428e-07 -6.056 -6.129 -0.073 (0) Fe(OH)3 4.561e-07 4.602e-07 -6.341 -6.337 0.004 (0) Fe(OH)4- 2.509e-09 2.121e-09 -8.601 -8.673 -0.073 (0) - FeOH+2 8.504e-10 4.293e-10 -9.070 -9.367 -0.297 (0) + FeOH+2 8.503e-10 4.293e-10 -9.070 -9.367 -0.297 (0) FeF+2 5.885e-13 2.971e-13 -12.230 -12.527 -0.297 (0) - FeH2PO4+2 5.120e-13 2.618e-13 -12.291 -12.582 -0.291 (0) + FeH2PO4+2 5.119e-13 2.619e-13 -12.291 -12.582 -0.291 (0) FeF2+ 1.598e-13 1.347e-13 -12.796 -12.871 -0.074 (0) - FeHPO4+ 1.005e-13 8.468e-14 -12.998 -13.072 -0.074 (0) - Fe+3 6.270e-14 1.730e-14 -13.203 -13.762 -0.559 (0) - FeCl+2 1.045e-14 5.273e-15 -13.981 -14.278 -0.297 (0) - FeF3 2.730e-15 2.754e-15 -14.564 -14.560 0.004 (0) - FeSO4+ 2.609e-15 2.199e-15 -14.583 -14.658 -0.074 (0) - FeCl2+ 7.144e-16 6.022e-16 -15.146 -15.220 -0.074 (0) - Fe2(OH)2+4 1.502e-16 9.090e-18 -15.823 -17.041 -1.218 (0) - FeCl3 9.588e-19 9.674e-19 -18.018 -18.014 0.004 (0) - Fe(SO4)2- 8.686e-19 7.289e-19 -18.061 -18.137 -0.076 (0) - Fe3(OH)4+5 4.367e-19 5.454e-21 -18.360 -20.263 -1.903 (0) - FeHSO4+2 1.353e-21 6.709e-22 -20.869 -21.173 -0.305 (0) + FeHPO4+ 1.005e-13 8.469e-14 -12.998 -13.072 -0.074 (0) + Fe+3 6.269e-14 1.730e-14 -13.203 -13.762 -0.559 (0) + FeCl+2 1.045e-14 5.274e-15 -13.981 -14.278 -0.297 (0) + FeF3 2.730e-15 2.755e-15 -14.564 -14.560 0.004 (0) + FeSO4+ 2.610e-15 2.200e-15 -14.583 -14.658 -0.074 (0) + FeCl2+ 7.145e-16 6.022e-16 -15.146 -15.220 -0.074 (0) + Fe2(OH)2+4 1.502e-16 9.091e-18 -15.823 -17.041 -1.218 (0) + FeCl3 9.590e-19 9.675e-19 -18.018 -18.014 0.004 (0) + Fe(SO4)2- 8.690e-19 7.293e-19 -18.061 -18.137 -0.076 (0) + Fe3(OH)4+5 4.364e-19 5.455e-21 -18.360 -20.263 -1.903 (0) + FeHSO4+2 1.353e-21 6.710e-22 -20.869 -21.173 -0.304 (0) H(0) 1.952e-25 H2 9.762e-26 9.849e-26 -25.010 -25.007 0.004 28.62 K 5.947e-04 - K+ 5.924e-04 4.933e-04 -3.227 -3.307 -0.079 8.57 - KHCO3 2.119e-06 2.121e-06 -5.674 -5.673 0.000 40.92 - KSO4- 1.350e-07 1.162e-07 -6.870 -6.935 -0.065 12.61 + K+ 5.924e-04 4.934e-04 -3.227 -3.307 -0.079 8.57 + KHCO3 2.120e-06 2.121e-06 -5.674 -5.673 0.000 40.92 + KSO4- 1.351e-07 1.162e-07 -6.869 -6.935 -0.065 12.61 KHPO4- 3.337e-08 2.822e-08 -7.477 -7.549 -0.073 39.47 Mg 1.690e-03 - Mg+2 1.538e-03 8.035e-04 -2.813 -3.095 -0.282 -20.89 + Mg+2 1.538e-03 8.036e-04 -2.813 -3.095 -0.282 -20.89 MgHCO3+ 1.319e-04 1.102e-04 -3.880 -3.958 -0.078 5.06 MgHPO4 1.317e-05 1.329e-05 -4.880 -4.877 0.004 (0) - MgSO4 2.309e-06 2.350e-06 -5.637 -5.629 0.008 -13.92 + MgSO4 2.310e-06 2.351e-06 -5.636 -5.629 0.008 -13.92 MgCO3 2.287e-06 2.308e-06 -5.641 -5.637 0.004 -17.07 - MgH2PO4+ 1.313e-06 1.110e-06 -5.882 -5.954 -0.073 (0) - MgF+ 6.576e-07 5.519e-07 -6.182 -6.258 -0.076 -10.51 - MgPO4- 2.566e-07 2.170e-07 -6.591 -6.664 -0.073 (0) - MgOH+ 8.296e-09 7.074e-09 -8.081 -8.150 -0.069 (0) - Mg(SO4)2-2 3.030e-10 1.632e-10 -9.519 -9.787 -0.269 11.26 + MgH2PO4+ 1.313e-06 1.111e-06 -5.882 -5.954 -0.073 (0) + MgF+ 6.576e-07 5.520e-07 -6.182 -6.258 -0.076 -10.51 + MgPO4- 2.566e-07 2.170e-07 -6.591 -6.663 -0.073 (0) + MgOH+ 8.297e-09 7.075e-09 -8.081 -8.150 -0.069 (0) + Mg(SO4)2-2 3.031e-10 1.633e-10 -9.518 -9.787 -0.269 11.26 Mn(2) 1.489e-05 - Mn+2 7.971e-06 4.153e-06 -5.098 -5.382 -0.283 -19.36 - MnHCO3+ 5.363e-06 4.520e-06 -5.271 -5.345 -0.074 (0) + Mn+2 7.971e-06 4.154e-06 -5.099 -5.382 -0.283 -19.36 + MnHCO3+ 5.363e-06 4.521e-06 -5.271 -5.345 -0.074 (0) MnCO3 1.220e-06 1.231e-06 -5.914 -5.910 0.004 (0) - MnCl+ 3.225e-07 2.718e-07 -6.492 -6.566 -0.074 -7.58 - MnSO4 8.878e-09 8.958e-09 -8.052 -8.048 0.004 30.24 + MnCl+ 3.225e-07 2.718e-07 -6.491 -6.566 -0.074 -7.58 + MnSO4 8.881e-09 8.960e-09 -8.052 -8.048 0.004 30.24 MnCl2 1.889e-09 1.906e-09 -8.724 -8.720 0.004 107.24 MnF+ 4.622e-10 3.896e-10 -9.335 -9.409 -0.074 (0) MnOH+ 3.494e-10 2.945e-10 -9.457 -9.531 -0.074 (0) - MnCl3- 1.001e-11 8.434e-12 -11.000 -11.074 -0.074 44.04 - Mn(OH)3- 5.904e-20 4.977e-20 -19.229 -19.303 -0.074 (0) -Mn(3) 5.471e-28 - Mn+3 5.471e-28 1.509e-28 -27.262 -27.821 -0.559 (0) + MnCl3- 1.001e-11 8.435e-12 -11.000 -11.074 -0.074 44.04 + Mn(OH)3- 5.905e-20 4.977e-20 -19.229 -19.303 -0.074 (0) +Mn(3) 5.470e-28 + Mn+3 5.470e-28 1.509e-28 -27.262 -27.821 -0.559 (0) Na 1.927e-02 Na+ 1.915e-02 1.613e-02 -1.718 -1.792 -0.075 -2.15 NaHCO3 1.112e-04 1.132e-04 -3.954 -3.946 0.008 31.85 - NaSO4- 4.305e-06 3.644e-06 -5.366 -5.438 -0.072 -12.88 - NaHPO4- 1.091e-06 9.228e-07 -5.962 -6.035 -0.073 36.12 + NaSO4- 4.306e-06 3.644e-06 -5.366 -5.438 -0.072 -12.89 + NaHPO4- 1.091e-06 9.229e-07 -5.962 -6.035 -0.073 36.12 NaF 1.248e-07 1.259e-07 -6.904 -6.900 0.004 6.61 NaOH 4.694e-20 4.736e-20 -19.328 -19.325 0.004 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -47.102 -47.098 0.004 29.07 P 1.743e-04 H2PO4- 6.650e-05 5.624e-05 -4.177 -4.250 -0.073 33.67 - HPO4-2 5.811e-05 2.933e-05 -4.236 -4.533 -0.297 7.55 + HPO4-2 5.810e-05 2.933e-05 -4.236 -4.533 -0.297 7.55 CaHPO4 2.468e-05 2.490e-05 -4.608 -4.604 0.004 (0) MgHPO4 1.317e-05 1.329e-05 -4.880 -4.877 0.004 (0) - FeHPO4 4.680e-06 4.722e-06 -5.330 -5.326 0.004 (0) - CaH2PO4+ 2.613e-06 2.209e-06 -5.583 -5.656 -0.073 (0) + FeHPO4 4.681e-06 4.723e-06 -5.330 -5.326 0.004 (0) + CaH2PO4+ 2.613e-06 2.210e-06 -5.583 -5.656 -0.073 (0) FeH2PO4+ 1.348e-06 1.140e-06 -5.870 -5.943 -0.073 (0) - MgH2PO4+ 1.313e-06 1.110e-06 -5.882 -5.954 -0.073 (0) - NaHPO4- 1.091e-06 9.228e-07 -5.962 -6.035 -0.073 36.12 + MgH2PO4+ 1.313e-06 1.111e-06 -5.882 -5.954 -0.073 (0) + NaHPO4- 1.091e-06 9.229e-07 -5.962 -6.035 -0.073 36.12 CaPO4- 4.820e-07 4.076e-07 -6.317 -6.390 -0.073 (0) - MgPO4- 2.566e-07 2.170e-07 -6.591 -6.664 -0.073 (0) + MgPO4- 2.566e-07 2.170e-07 -6.591 -6.663 -0.073 (0) KHPO4- 3.337e-08 2.822e-08 -7.477 -7.549 -0.073 39.47 H3PO4 7.556e-10 7.624e-10 -9.122 -9.118 0.004 46.47 - PO4-3 4.532e-10 8.999e-11 -9.344 -10.046 -0.702 -20.93 - FeH2PO4+2 5.120e-13 2.618e-13 -12.291 -12.582 -0.291 (0) - FeHPO4+ 1.005e-13 8.468e-14 -12.998 -13.072 -0.074 (0) + PO4-3 4.530e-10 8.999e-11 -9.344 -10.046 -0.702 -20.94 + FeH2PO4+2 5.119e-13 2.619e-13 -12.291 -12.582 -0.291 (0) + FeHPO4+ 1.005e-13 8.469e-14 -12.998 -13.072 -0.074 (0) S(6) 4.399e-05 SO4-2 3.189e-05 1.604e-05 -4.496 -4.795 -0.298 18.36 - CaSO4 5.156e-06 5.203e-06 -5.288 -5.284 0.004 6.85 - NaSO4- 4.305e-06 3.644e-06 -5.366 -5.438 -0.072 -12.88 - MgSO4 2.309e-06 2.350e-06 -5.637 -5.629 0.008 -13.92 - KSO4- 1.350e-07 1.162e-07 -6.870 -6.935 -0.065 12.61 - AmmHSO4- 9.818e-08 8.316e-08 -7.008 -7.080 -0.072 -9.91 - FeSO4 8.745e-08 8.823e-08 -7.058 -7.054 0.004 37.21 - MnSO4 8.878e-09 8.958e-09 -8.052 -8.048 0.004 30.24 - Mg(SO4)2-2 3.030e-10 1.632e-10 -9.519 -9.787 -0.269 11.26 - HSO4- 1.530e-10 1.284e-10 -9.815 -9.891 -0.076 39.15 - CaHSO4+ 3.746e-12 3.143e-12 -11.426 -11.503 -0.076 (0) - FeHSO4+ 7.440e-14 6.244e-14 -13.128 -13.205 -0.076 (0) - FeSO4+ 2.609e-15 2.199e-15 -14.583 -14.658 -0.074 (0) - Fe(SO4)2- 8.686e-19 7.289e-19 -18.061 -18.137 -0.076 (0) - FeHSO4+2 1.353e-21 6.709e-22 -20.869 -21.173 -0.305 (0) + CaSO4 5.158e-06 5.204e-06 -5.288 -5.284 0.004 6.85 + NaSO4- 4.306e-06 3.644e-06 -5.366 -5.438 -0.072 -12.89 + MgSO4 2.310e-06 2.351e-06 -5.636 -5.629 0.008 -13.92 + KSO4- 1.351e-07 1.162e-07 -6.869 -6.935 -0.065 12.61 + AmmHSO4- 9.272e-08 7.853e-08 -7.033 -7.105 -0.072 -9.91 + FeSO4 8.747e-08 8.825e-08 -7.058 -7.054 0.004 37.21 + MnSO4 8.881e-09 8.960e-09 -8.052 -8.048 0.004 30.24 + Mg(SO4)2-2 3.031e-10 1.633e-10 -9.518 -9.787 -0.269 11.26 + HSO4- 1.531e-10 1.285e-10 -9.815 -9.891 -0.076 39.15 + CaHSO4+ 3.747e-12 3.144e-12 -11.426 -11.502 -0.076 (0) + FeHSO4+ 7.442e-14 6.245e-14 -13.128 -13.204 -0.076 (0) + FeSO4+ 2.610e-15 2.200e-15 -14.583 -14.658 -0.074 (0) + Fe(SO4)2- 8.690e-19 7.293e-19 -18.061 -18.137 -0.076 (0) + FeHSO4+2 1.353e-21 6.710e-22 -20.869 -21.173 -0.304 (0) Si 5.176e-04 H4SiO4 5.172e-04 5.218e-04 -3.286 -3.283 0.004 53.53 H3SiO4- 4.926e-07 4.116e-07 -6.308 -6.386 -0.078 27.58 H2SiO4-2 1.857e-13 9.497e-14 -12.731 -13.022 -0.291 (0) - SiF6-2 5.438e-30 2.745e-30 -29.265 -29.561 -0.297 41.86 + SiF6-2 5.438e-30 2.746e-30 -29.265 -29.561 -0.297 41.86 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(284 K, 1 atm) - Amm(g) -8.08 -5.97 2.10 Amm + Amm(g) -8.10 -6.00 2.10 Amm Anhydrite -3.35 -7.49 -4.13 CaSO4 Aragonite 0.14 -8.12 -8.26 CaCO3 Arcanite -9.32 -11.41 -2.09 K2SO4 @@ -6844,7 +6844,7 @@ Initial solution 26. Elements Molality Moles Alkalinity 1.639e-07 1.639e-07 - Amm 5.109e-05 5.109e-05 + Amm 4.824e-05 4.824e-05 Ca 2.081e-05 2.081e-05 Cl 9.220e-05 9.220e-05 F 1.305e-06 1.305e-06 @@ -6868,13 +6868,13 @@ Initial solution 26. Volume (L) = 1.00106 Viscosity (mPa s) = 1.42733 Activity of water = 1.000 - Ionic strength (mol/kgw) = 3.458e-04 + Ionic strength (mol/kgw) = 3.444e-04 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 2.868e-02 Total CO2 (mol/kg) = 2.868e-02 Temperature (°C) = 7.00 - Electrical balance (eq) = 2.921e-05 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 5.02 + Electrical balance (eq) = 2.636e-05 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 4.55 Iterations = 11 (277 overall) Total H = 1.110127e+02 Total O = 5.556389e+01 @@ -6893,131 +6893,131 @@ Initial solution 26. H+ 9.744e-05 9.550e-05 -4.011 -4.020 -0.009 0.00 OH- 2.397e-11 2.348e-11 -10.620 -10.629 -0.009 -5.31 H2O 5.551e+01 9.995e-01 1.744 -0.000 0.000 18.02 -Amm 5.109e-05 - AmmH+ 5.108e-05 5.003e-05 -4.292 -4.301 -0.009 16.75 - AmmHSO4- 8.162e-09 7.996e-09 -8.088 -8.097 -0.009 -28.61 - Amm 7.690e-11 7.690e-11 -10.114 -10.114 0.000 23.23 +Amm 4.824e-05 + AmmH+ 4.823e-05 4.723e-05 -4.317 -4.326 -0.009 16.75 + AmmHSO4- 7.707e-09 7.551e-09 -8.113 -8.122 -0.009 -28.62 + Amm 7.260e-11 7.261e-11 -10.139 -10.139 0.000 23.23 C(4) 2.868e-02 CO2 2.857e-02 2.857e-02 -1.544 -1.544 0.000 33.49 HCO3- 9.784e-05 9.585e-05 -4.009 -4.018 -0.009 22.33 (CO2)2 7.743e-06 7.744e-06 -5.111 -5.111 0.000 66.98 - MgHCO3+ 1.204e-08 1.179e-08 -7.920 -7.929 -0.009 4.73 - FeHCO3+ 5.346e-09 5.236e-09 -8.272 -8.281 -0.009 (0) - NaHCO3 4.169e-09 4.170e-09 -8.380 -8.380 0.000 31.88 - CaHCO3+ 3.108e-09 3.045e-09 -8.507 -8.516 -0.009 121.68 - MnHCO3+ 5.774e-10 5.656e-10 -9.239 -9.247 -0.009 (0) + MgHCO3+ 1.204e-08 1.179e-08 -7.919 -7.928 -0.009 4.73 + FeHCO3+ 5.347e-09 5.237e-09 -8.272 -8.281 -0.009 (0) + NaHCO3 4.170e-09 4.170e-09 -8.380 -8.380 0.000 31.88 + CaHCO3+ 3.109e-09 3.046e-09 -8.507 -8.516 -0.009 121.68 + MnHCO3+ 5.775e-10 5.657e-10 -9.238 -9.247 -0.009 (0) KHCO3 7.172e-11 7.172e-11 -10.144 -10.144 0.000 40.90 - CO3-2 3.239e-11 2.983e-11 -10.490 -10.525 -0.036 -7.03 - CaCO3 7.683e-13 7.683e-13 -12.114 -12.114 0.000 -14.67 - FeCO3 3.909e-13 3.909e-13 -12.408 -12.408 0.000 (0) - MgCO3 2.371e-13 2.371e-13 -12.625 -12.625 0.000 -17.07 + CO3-2 3.238e-11 2.983e-11 -10.490 -10.525 -0.036 -7.03 + CaCO3 7.684e-13 7.684e-13 -12.114 -12.114 0.000 -14.67 + FeCO3 3.910e-13 3.910e-13 -12.408 -12.408 0.000 (0) + MgCO3 2.371e-13 2.372e-13 -12.625 -12.625 0.000 -17.07 MnCO3 1.569e-13 1.569e-13 -12.804 -12.804 0.000 (0) Ca 2.081e-05 Ca+2 2.075e-05 1.911e-05 -4.683 -4.719 -0.036 -18.59 - CaSO4 5.874e-08 5.875e-08 -7.231 -7.231 0.000 6.59 - CaHCO3+ 3.108e-09 3.045e-09 -8.507 -8.516 -0.009 121.68 - CaH2PO4+ 1.610e-10 1.577e-10 -9.793 -9.802 -0.009 (0) - CaHSO4+ 3.028e-11 2.966e-11 -10.519 -10.528 -0.009 (0) - CaHPO4 1.995e-12 1.995e-12 -11.700 -11.700 0.000 (0) - CaCO3 7.683e-13 7.683e-13 -12.114 -12.114 0.000 -14.67 - CaOH+ 3.388e-14 3.319e-14 -13.470 -13.479 -0.009 (0) - CaPO4- 3.517e-17 3.445e-17 -16.454 -16.463 -0.009 (0) + CaSO4 5.877e-08 5.877e-08 -7.231 -7.231 0.000 6.59 + CaHCO3+ 3.109e-09 3.046e-09 -8.507 -8.516 -0.009 121.68 + CaH2PO4+ 1.610e-10 1.578e-10 -9.793 -9.802 -0.009 (0) + CaHSO4+ 3.029e-11 2.967e-11 -10.519 -10.528 -0.009 (0) + CaHPO4 1.996e-12 1.996e-12 -11.700 -11.700 0.000 (0) + CaCO3 7.684e-13 7.684e-13 -12.114 -12.114 0.000 -14.67 + CaOH+ 3.389e-14 3.320e-14 -13.470 -13.479 -0.009 (0) + CaPO4- 3.517e-17 3.446e-17 -16.454 -16.463 -0.009 (0) Cl 9.220e-05 Cl- 9.219e-05 9.030e-05 -4.035 -4.044 -0.009 17.13 HCl 3.321e-09 3.322e-09 -8.479 -8.479 0.000 (0) - FeCl+ 6.952e-11 6.810e-11 -10.158 -10.167 -0.009 (0) - MnCl+ 2.486e-11 2.436e-11 -10.604 -10.613 -0.009 -9.59 - MnCl2 9.600e-16 9.600e-16 -15.018 -15.018 0.000 115.53 - FeCl+2 2.946e-19 2.713e-19 -18.531 -18.566 -0.036 (0) - MnCl3- 2.437e-20 2.388e-20 -19.613 -19.622 -0.009 43.93 + FeCl+ 6.953e-11 6.811e-11 -10.158 -10.167 -0.009 (0) + MnCl+ 2.487e-11 2.436e-11 -10.604 -10.613 -0.009 -9.59 + MnCl2 9.602e-16 9.603e-16 -15.018 -15.018 0.000 115.53 + FeCl+2 2.947e-19 2.714e-19 -18.531 -18.566 -0.036 (0) + MnCl3- 2.438e-20 2.388e-20 -19.613 -19.622 -0.009 43.92 FeCl2+ 2.051e-22 2.009e-22 -21.688 -21.697 -0.009 (0) FeCl3 1.814e-27 1.814e-27 -26.741 -26.741 0.000 (0) F 1.305e-06 F- 1.183e-06 1.159e-06 -5.927 -5.936 -0.009 -1.83 HF 1.216e-07 1.216e-07 -6.915 -6.915 0.000 11.40 - MgF+ 6.067e-10 5.943e-10 -9.217 -9.226 -0.009 -10.66 - NaF 5.740e-11 5.740e-11 -10.241 -10.241 0.000 6.36 - FeF+ 6.463e-12 6.331e-12 -11.190 -11.199 -0.009 (0) - MnF+ 5.419e-13 5.308e-13 -12.266 -12.275 -0.009 (0) - HF2- 4.600e-13 4.505e-13 -12.337 -12.346 -0.009 20.78 + MgF+ 6.068e-10 5.944e-10 -9.217 -9.226 -0.009 -10.66 + NaF 5.740e-11 5.741e-11 -10.241 -10.241 0.000 6.36 + FeF+ 6.464e-12 6.332e-12 -11.189 -11.198 -0.009 (0) + MnF+ 5.419e-13 5.309e-13 -12.266 -12.275 -0.009 (0) + HF2- 4.600e-13 4.506e-13 -12.337 -12.346 -0.009 20.78 FeF+2 2.718e-16 2.503e-16 -15.566 -15.602 -0.036 (0) - FeF2+ 9.386e-18 9.194e-18 -17.028 -17.036 -0.009 (0) - FeF3 1.582e-20 1.582e-20 -19.801 -19.801 0.000 (0) - SiF6-2 1.557e-27 1.434e-27 -26.808 -26.844 -0.036 40.70 + FeF2+ 9.388e-18 9.196e-18 -17.027 -17.036 -0.009 (0) + FeF3 1.583e-20 1.583e-20 -19.801 -19.801 0.000 (0) + SiF6-2 1.557e-27 1.434e-27 -26.808 -26.843 -0.036 40.70 Fe(2) 5.999e-07 - Fe+2 5.929e-07 5.463e-07 -6.227 -6.263 -0.036 -23.68 - FeHCO3+ 5.346e-09 5.236e-09 -8.272 -8.281 -0.009 (0) - FeSO4 1.366e-09 1.366e-09 -8.865 -8.864 0.000 44.29 - FeH2PO4+ 1.304e-10 1.277e-10 -9.885 -9.894 -0.009 (0) - FeCl+ 6.952e-11 6.810e-11 -10.158 -10.167 -0.009 (0) - FeF+ 6.463e-12 6.331e-12 -11.190 -11.199 -0.009 (0) - FeHSO4+ 8.658e-13 8.481e-13 -12.063 -12.072 -0.009 (0) - FeHPO4 5.924e-13 5.925e-13 -12.227 -12.227 0.000 (0) + Fe+2 5.929e-07 5.464e-07 -6.227 -6.262 -0.036 -23.68 + FeHCO3+ 5.347e-09 5.237e-09 -8.272 -8.281 -0.009 (0) + FeSO4 1.367e-09 1.367e-09 -8.864 -8.864 0.000 44.29 + FeH2PO4+ 1.304e-10 1.278e-10 -9.885 -9.894 -0.009 (0) + FeCl+ 6.953e-11 6.811e-11 -10.158 -10.167 -0.009 (0) + FeF+ 6.464e-12 6.332e-12 -11.189 -11.198 -0.009 (0) + FeHSO4+ 8.661e-13 8.484e-13 -12.062 -12.071 -0.009 (0) + FeHPO4 5.925e-13 5.926e-13 -12.227 -12.227 0.000 (0) FeOH+ 4.411e-13 4.321e-13 -12.355 -12.364 -0.009 (0) - FeCO3 3.909e-13 3.909e-13 -12.408 -12.408 0.000 (0) - Fe(OH)2 7.273e-21 7.273e-21 -20.138 -20.138 0.000 (0) - Fe(OH)3- 2.392e-27 2.343e-27 -26.621 -26.630 -0.009 (0) + FeCO3 3.910e-13 3.910e-13 -12.408 -12.408 0.000 (0) + Fe(OH)2 7.274e-21 7.274e-21 -20.138 -20.138 0.000 (0) + Fe(OH)3- 2.392e-27 2.344e-27 -26.621 -26.630 -0.009 (0) Fe(3) 1.173e-14 - Fe(OH)2+ 6.835e-15 6.696e-15 -14.165 -14.174 -0.009 (0) - FeOH+2 4.338e-15 3.995e-15 -14.363 -14.398 -0.036 (0) + Fe(OH)2+ 6.836e-15 6.697e-15 -14.165 -14.174 -0.009 (0) + FeOH+2 4.338e-15 3.996e-15 -14.363 -14.398 -0.036 (0) FeF+2 2.718e-16 2.503e-16 -15.566 -15.602 -0.036 (0) - Fe+3 2.189e-16 1.826e-16 -15.660 -15.738 -0.079 (0) - FeSO4+ 2.670e-17 2.616e-17 -16.573 -16.582 -0.009 (0) - FeH2PO4+2 2.489e-17 2.293e-17 -16.604 -16.640 -0.036 (0) - FeF2+ 9.386e-18 9.194e-18 -17.028 -17.036 -0.009 (0) - Fe(OH)3 3.917e-18 3.917e-18 -17.407 -17.407 0.000 (0) - FeCl+2 2.946e-19 2.713e-19 -18.531 -18.566 -0.036 (0) - FeF3 1.582e-20 1.582e-20 -19.801 -19.801 0.000 (0) - Fe(SO4)2- 1.082e-20 1.060e-20 -19.966 -19.975 -0.009 (0) - FeHSO4+2 7.737e-21 7.121e-21 -20.111 -20.147 -0.036 (0) - FeHPO4+ 7.319e-21 7.170e-21 -20.136 -20.144 -0.009 (0) + Fe+3 2.188e-16 1.827e-16 -15.660 -15.738 -0.079 (0) + FeSO4+ 2.671e-17 2.617e-17 -16.573 -16.582 -0.009 (0) + FeH2PO4+2 2.490e-17 2.293e-17 -16.604 -16.640 -0.036 (0) + FeF2+ 9.388e-18 9.196e-18 -17.027 -17.036 -0.009 (0) + Fe(OH)3 3.917e-18 3.918e-18 -17.407 -17.407 0.000 (0) + FeCl+2 2.947e-19 2.714e-19 -18.531 -18.566 -0.036 (0) + FeF3 1.583e-20 1.583e-20 -19.801 -19.801 0.000 (0) + Fe(SO4)2- 1.083e-20 1.061e-20 -19.966 -19.974 -0.009 (0) + FeHSO4+2 7.738e-21 7.124e-21 -20.111 -20.147 -0.036 (0) + FeHPO4+ 7.320e-21 7.171e-21 -20.135 -20.144 -0.009 (0) FeCl2+ 2.051e-22 2.009e-22 -21.688 -21.697 -0.009 (0) - Fe(OH)4- 1.767e-23 1.731e-23 -22.753 -22.762 -0.009 (0) + Fe(OH)4- 1.767e-23 1.732e-23 -22.753 -22.762 -0.009 (0) FeCl3 1.814e-27 1.814e-27 -26.741 -26.741 0.000 (0) - Fe2(OH)2+4 1.321e-27 9.482e-28 -26.879 -27.023 -0.144 (0) - Fe3(OH)4+5 1.304e-38 7.768e-39 -37.885 -38.110 -0.225 (0) + Fe2(OH)2+4 1.320e-27 9.485e-28 -26.879 -27.023 -0.144 (0) + Fe3(OH)4+5 1.303e-38 7.772e-39 -37.885 -38.109 -0.224 (0) H(0) 1.563e-19 H2 7.813e-20 7.813e-20 -19.107 -19.107 0.000 28.63 K 2.335e-06 K+ 2.334e-06 2.286e-06 -5.632 -5.641 -0.009 8.22 - KSO4- 6.820e-10 6.682e-10 -9.166 -9.175 -0.009 11.83 + KSO4- 6.821e-10 6.684e-10 -9.166 -9.175 -0.009 11.83 KHCO3 7.172e-11 7.172e-11 -10.144 -10.144 0.000 40.90 KHPO4- 1.240e-15 1.214e-15 -14.907 -14.916 -0.009 39.73 Mg 1.197e-05 Mg+2 1.192e-05 1.098e-05 -4.924 -4.959 -0.036 -21.15 - MgSO4 3.598e-08 3.598e-08 -7.444 -7.444 0.000 -16.29 - MgHCO3+ 1.204e-08 1.179e-08 -7.920 -7.929 -0.009 4.73 - MgF+ 6.067e-10 5.943e-10 -9.217 -9.226 -0.009 -10.66 - MgH2PO4+ 1.179e-10 1.155e-10 -9.929 -9.938 -0.009 (0) - Mg(SO4)2-2 3.672e-12 3.385e-12 -11.435 -11.470 -0.035 -13.07 - MgHPO4 1.551e-12 1.551e-12 -11.810 -11.809 0.000 (0) - MgCO3 2.371e-13 2.371e-13 -12.625 -12.625 0.000 -17.07 - MgOH+ 7.552e-14 7.400e-14 -13.122 -13.131 -0.009 (0) - MgPO4- 2.727e-17 2.671e-17 -16.564 -16.573 -0.009 (0) + MgSO4 3.599e-08 3.599e-08 -7.444 -7.444 0.000 -16.29 + MgHCO3+ 1.204e-08 1.179e-08 -7.919 -7.928 -0.009 4.73 + MgF+ 6.068e-10 5.944e-10 -9.217 -9.226 -0.009 -10.66 + MgH2PO4+ 1.179e-10 1.155e-10 -9.929 -9.937 -0.009 (0) + Mg(SO4)2-2 3.673e-12 3.386e-12 -11.435 -11.470 -0.035 -13.08 + MgHPO4 1.551e-12 1.551e-12 -11.809 -11.809 0.000 (0) + MgCO3 2.371e-13 2.372e-13 -12.625 -12.625 0.000 -17.07 + MgOH+ 7.553e-14 7.401e-14 -13.122 -13.131 -0.009 (0) + MgPO4- 2.727e-17 2.672e-17 -16.564 -16.573 -0.009 (0) Mn(2) 7.263e-08 - Mn+2 7.186e-08 6.621e-08 -7.143 -7.179 -0.036 -22.09 - MnHCO3+ 5.774e-10 5.656e-10 -9.239 -9.247 -0.009 (0) - MnSO4 1.631e-10 1.631e-10 -9.788 -9.788 0.000 33.23 - MnCl+ 2.486e-11 2.436e-11 -10.604 -10.613 -0.009 -9.59 - MnF+ 5.419e-13 5.308e-13 -12.266 -12.275 -0.009 (0) + Mn+2 7.186e-08 6.622e-08 -7.144 -7.179 -0.036 -22.09 + MnHCO3+ 5.775e-10 5.657e-10 -9.238 -9.247 -0.009 (0) + MnSO4 1.631e-10 1.631e-10 -9.787 -9.787 0.000 33.23 + MnCl+ 2.487e-11 2.436e-11 -10.604 -10.613 -0.009 -9.59 + MnF+ 5.419e-13 5.309e-13 -12.266 -12.275 -0.009 (0) MnCO3 1.569e-13 1.569e-13 -12.804 -12.804 0.000 (0) - MnOH+ 3.815e-15 3.737e-15 -14.419 -14.427 -0.009 (0) - MnCl2 9.600e-16 9.600e-16 -15.018 -15.018 0.000 115.53 - Mn(NO3)2 4.190e-16 4.190e-16 -15.378 -15.378 0.000 47.31 - MnCl3- 2.437e-20 2.388e-20 -19.613 -19.622 -0.009 43.93 + MnOH+ 3.815e-15 3.738e-15 -14.418 -14.427 -0.009 (0) + MnCl2 9.602e-16 9.603e-16 -15.018 -15.018 0.000 115.53 + Mn(NO3)2 4.191e-16 4.191e-16 -15.378 -15.378 0.000 47.31 + MnCl3- 2.438e-20 2.388e-20 -19.613 -19.622 -0.009 43.92 Mn(OH)3- 1.228e-30 1.203e-30 -29.911 -29.920 -0.009 (0) -Mn(3) 1.495e-30 - Mn+3 1.495e-30 1.247e-30 -29.825 -29.904 -0.079 (0) +Mn(3) 1.494e-30 + Mn+3 1.494e-30 1.247e-30 -29.826 -29.904 -0.079 (0) N(3) 1.163e-06 - NO2- 1.163e-06 1.139e-06 -5.934 -5.944 -0.009 23.56 + NO2- 1.163e-06 1.139e-06 -5.934 -5.943 -0.009 23.56 N(5) 3.984e-05 NO3- 3.984e-05 3.902e-05 -4.400 -4.409 -0.009 27.14 - Mn(NO3)2 4.190e-16 4.190e-16 -15.378 -15.378 0.000 47.31 + Mn(NO3)2 4.191e-16 4.191e-16 -15.378 -15.378 0.000 47.31 Na 8.791e-05 Na+ 8.788e-05 8.609e-05 -4.056 -4.065 -0.009 -2.78 - NaSO4- 2.334e-08 2.287e-08 -7.632 -7.641 -0.009 -27.55 - NaHCO3 4.169e-09 4.170e-09 -8.380 -8.380 0.000 31.88 - NaF 5.740e-11 5.740e-11 -10.241 -10.241 0.000 6.36 + NaSO4- 2.335e-08 2.287e-08 -7.632 -7.641 -0.009 -27.56 + NaHCO3 4.170e-09 4.170e-09 -8.380 -8.380 0.000 31.88 + NaF 5.740e-11 5.741e-11 -10.241 -10.241 0.000 6.36 NaHPO4- 4.668e-14 4.573e-14 -13.331 -13.340 -0.009 33.95 NaOH 2.021e-25 2.021e-25 -24.694 -24.694 0.000 (0) O(0) 0.000e+00 @@ -7026,46 +7026,46 @@ P 4.821e-07 H2PO4- 4.762e-07 4.665e-07 -6.322 -6.331 -0.009 33.56 H3PO4 5.220e-09 5.220e-09 -8.282 -8.282 0.000 46.10 HPO4-2 2.958e-10 2.724e-10 -9.529 -9.565 -0.036 6.97 - CaH2PO4+ 1.610e-10 1.577e-10 -9.793 -9.802 -0.009 (0) - FeH2PO4+ 1.304e-10 1.277e-10 -9.885 -9.894 -0.009 (0) - MgH2PO4+ 1.179e-10 1.155e-10 -9.929 -9.938 -0.009 (0) - CaHPO4 1.995e-12 1.995e-12 -11.700 -11.700 0.000 (0) - MgHPO4 1.551e-12 1.551e-12 -11.810 -11.809 0.000 (0) - FeHPO4 5.924e-13 5.925e-13 -12.227 -12.227 0.000 (0) + CaH2PO4+ 1.610e-10 1.578e-10 -9.793 -9.802 -0.009 (0) + FeH2PO4+ 1.304e-10 1.278e-10 -9.885 -9.894 -0.009 (0) + MgH2PO4+ 1.179e-10 1.155e-10 -9.929 -9.937 -0.009 (0) + CaHPO4 1.996e-12 1.996e-12 -11.700 -11.700 0.000 (0) + MgHPO4 1.551e-12 1.551e-12 -11.809 -11.809 0.000 (0) + FeHPO4 5.925e-13 5.926e-13 -12.227 -12.227 0.000 (0) NaHPO4- 4.668e-14 4.573e-14 -13.331 -13.340 -0.009 33.95 KHPO4- 1.240e-15 1.214e-15 -14.907 -14.916 -0.009 39.73 - CaPO4- 3.517e-17 3.445e-17 -16.454 -16.463 -0.009 (0) - MgPO4- 2.727e-17 2.671e-17 -16.564 -16.573 -0.009 (0) - FeH2PO4+2 2.489e-17 2.293e-17 -16.604 -16.640 -0.036 (0) - PO4-3 1.057e-18 8.770e-19 -17.976 -18.057 -0.081 -21.97 - FeHPO4+ 7.319e-21 7.170e-21 -20.136 -20.144 -0.009 (0) + CaPO4- 3.517e-17 3.446e-17 -16.454 -16.463 -0.009 (0) + MgPO4- 2.727e-17 2.672e-17 -16.564 -16.573 -0.009 (0) + FeH2PO4+2 2.490e-17 2.293e-17 -16.604 -16.640 -0.036 (0) + PO4-3 1.056e-18 8.770e-19 -17.976 -18.057 -0.081 -21.97 + FeHPO4+ 7.320e-21 7.171e-21 -20.135 -20.144 -0.009 (0) S(6) 2.194e-05 SO4-2 2.168e-05 1.996e-05 -4.664 -4.700 -0.036 11.56 HSO4- 1.318e-07 1.291e-07 -6.880 -6.889 -0.009 38.48 - CaSO4 5.874e-08 5.875e-08 -7.231 -7.231 0.000 6.59 - MgSO4 3.598e-08 3.598e-08 -7.444 -7.444 0.000 -16.29 - NaSO4- 2.334e-08 2.287e-08 -7.632 -7.641 -0.009 -27.55 - AmmHSO4- 8.162e-09 7.996e-09 -8.088 -8.097 -0.009 -28.61 - FeSO4 1.366e-09 1.366e-09 -8.865 -8.864 0.000 44.29 - KSO4- 6.820e-10 6.682e-10 -9.166 -9.175 -0.009 11.83 - MnSO4 1.631e-10 1.631e-10 -9.788 -9.788 0.000 33.23 - CaHSO4+ 3.028e-11 2.966e-11 -10.519 -10.528 -0.009 (0) - Mg(SO4)2-2 3.672e-12 3.385e-12 -11.435 -11.470 -0.035 -13.07 - FeHSO4+ 8.658e-13 8.481e-13 -12.063 -12.072 -0.009 (0) - FeSO4+ 2.670e-17 2.616e-17 -16.573 -16.582 -0.009 (0) - Fe(SO4)2- 1.082e-20 1.060e-20 -19.966 -19.975 -0.009 (0) - FeHSO4+2 7.737e-21 7.121e-21 -20.111 -20.147 -0.036 (0) + CaSO4 5.877e-08 5.877e-08 -7.231 -7.231 0.000 6.59 + MgSO4 3.599e-08 3.599e-08 -7.444 -7.444 0.000 -16.29 + NaSO4- 2.335e-08 2.287e-08 -7.632 -7.641 -0.009 -27.56 + AmmHSO4- 7.707e-09 7.551e-09 -8.113 -8.122 -0.009 -28.62 + FeSO4 1.367e-09 1.367e-09 -8.864 -8.864 0.000 44.29 + KSO4- 6.821e-10 6.684e-10 -9.166 -9.175 -0.009 11.83 + MnSO4 1.631e-10 1.631e-10 -9.787 -9.787 0.000 33.23 + CaHSO4+ 3.029e-11 2.967e-11 -10.519 -10.528 -0.009 (0) + Mg(SO4)2-2 3.673e-12 3.386e-12 -11.435 -11.470 -0.035 -13.08 + FeHSO4+ 8.661e-13 8.484e-13 -12.062 -12.071 -0.009 (0) + FeSO4+ 2.671e-17 2.617e-17 -16.573 -16.582 -0.009 (0) + Fe(SO4)2- 1.083e-20 1.061e-20 -19.966 -19.974 -0.009 (0) + FeHSO4+2 7.738e-21 7.124e-21 -20.111 -20.147 -0.036 (0) Si 8.049e-07 H4SiO4 8.049e-07 8.050e-07 -6.094 -6.094 0.000 54.09 H3SiO4- 6.259e-13 6.130e-13 -12.204 -12.213 -0.009 27.18 - H2SiO4-2 1.285e-22 1.183e-22 -21.891 -21.927 -0.036 (0) - SiF6-2 1.557e-27 1.434e-27 -26.808 -26.844 -0.036 40.70 + H2SiO4-2 1.284e-22 1.183e-22 -21.891 -21.927 -0.036 (0) + SiF6-2 1.557e-27 1.434e-27 -26.808 -26.843 -0.036 40.70 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(280 K, 1 atm) - Amm(g) -12.31 -10.11 2.20 Amm + Amm(g) -12.34 -10.14 2.20 Amm Anhydrite -5.33 -9.42 -4.09 CaSO4 Aragonite -7.00 -15.24 -8.24 CaCO3 Arcanite -13.82 -15.98 -2.16 K2SO4 @@ -7096,7 +7096,7 @@ Si 8.049e-07 Pyrolusite -27.55 16.90 44.45 MnO2:H2O Quartz -1.83 -6.09 -4.26 SiO2 Rhodochrosite -6.64 -17.70 -11.06 MnCO3 - Sepiolite -28.39 -12.12 16.26 Mg2Si3O7.5OH:3H2O + Sepiolite -28.38 -12.12 16.26 Mg2Si3O7.5OH:3H2O Sepiolite(d) -30.78 -12.12 18.66 Mg2Si3O7.5OH:3H2O Siderite -6.01 -16.79 -10.77 FeCO3 SiO2(a) -3.22 -6.09 -2.87 SiO2 @@ -7119,7 +7119,7 @@ Initial solution 27. Elements Molality Moles Alkalinity 4.853e-04 4.853e-04 - Amm 2.942e-07 2.942e-07 + Amm 2.777e-07 2.777e-07 Ca 1.370e-04 1.370e-04 Cl 2.007e-04 2.007e-04 F 2.037e-06 2.037e-06 @@ -7168,10 +7168,10 @@ Initial solution 27. H+ 6.970e-08 6.761e-08 -7.157 -7.170 -0.013 0.00 OH- 3.426e-08 3.318e-08 -7.465 -7.479 -0.014 -5.30 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.02 -Amm 2.942e-07 - AmmH+ 2.935e-07 2.842e-07 -6.532 -6.546 -0.014 16.77 - Amm 6.169e-10 6.171e-10 -9.210 -9.210 0.000 23.23 - AmmHSO4- 5.353e-11 5.188e-11 -10.271 -10.285 -0.014 -26.92 +Amm 2.777e-07 + AmmH+ 2.771e-07 2.683e-07 -6.557 -6.571 -0.014 16.77 + Amm 5.825e-10 5.826e-10 -9.235 -9.235 0.000 23.23 + AmmHSO4- 5.054e-11 4.898e-11 -10.296 -10.310 -0.014 -26.92 C(4) 5.812e-04 HCO3- 4.821e-04 4.672e-04 -3.317 -3.331 -0.014 22.34 CO2 9.851e-05 9.852e-05 -4.007 -4.006 0.000 33.49 @@ -7323,7 +7323,7 @@ S(6) 2.643e-05 FeSO4 1.651e-09 1.651e-09 -8.782 -8.782 0.000 44.29 MnSO4 1.138e-10 1.139e-10 -9.944 -9.944 0.000 33.23 HSO4- 1.078e-10 1.044e-10 -9.967 -9.981 -0.014 38.49 - AmmHSO4- 5.353e-11 5.188e-11 -10.271 -10.285 -0.014 -26.92 + AmmHSO4- 5.054e-11 4.898e-11 -10.296 -10.310 -0.014 -26.92 Mg(SO4)2-2 9.311e-12 8.225e-12 -11.031 -11.085 -0.054 -9.04 CaHSO4+ 1.558e-13 1.509e-13 -12.808 -12.821 -0.014 (0) FeHSO4+ 7.490e-16 7.255e-16 -15.126 -15.139 -0.014 (0) @@ -7340,7 +7340,7 @@ Si 9.011e-06 Phase SI** log IAP log K(280 K, 1 atm) - Amm(g) -11.41 -9.21 2.20 Amm + Amm(g) -11.43 -9.23 2.20 Amm Anhydrite -4.47 -8.56 -4.09 CaSO4 Aragonite -2.36 -10.61 -8.24 CaCO3 Arcanite -12.47 -14.64 -2.16 K2SO4 @@ -7394,7 +7394,7 @@ Initial solution 28. Elements Molality Moles Alkalinity 6.015e-03 6.015e-03 - Amm 6.514e-04 6.514e-04 + Amm 6.150e-04 6.150e-04 Ca 1.505e-03 1.505e-03 Cl 1.491e-03 1.491e-03 F 1.738e-05 1.738e-05 @@ -7413,20 +7413,20 @@ Initial solution 28. pH = 7.100 pe = 4.000 - Specific Conductance (µS/cm, 10°C) = 520 + Specific Conductance (µS/cm, 10°C) = 518 Density (g/cm³) = 1.00018 Volume (L) = 1.00052 Viscosity (mPa s) = 1.30383 Activity of water = 1.000 - Ionic strength (mol/kgw) = 9.594e-03 + Ionic strength (mol/kgw) = 9.576e-03 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 7.094e-03 Total CO2 (mol/kg) = 7.094e-03 Temperature (°C) = 10.20 - Electrical balance (eq) = -5.792e-05 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.38 + Electrical balance (eq) = -9.432e-05 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.62 Iterations = 11 (297 overall) - Total H = 1.110212e+02 + Total H = 1.110211e+02 Total O = 5.552934e+01 ---------------------------------Redox couples--------------------------------- @@ -7443,179 +7443,179 @@ Initial solution 28. H+ 8.667e-08 7.943e-08 -7.062 -7.100 -0.038 0.00 OH- 4.169e-08 3.769e-08 -7.380 -7.424 -0.044 -4.93 H2O 5.551e+01 9.997e-01 1.744 -0.000 0.000 18.02 -Amm 6.514e-04 - AmmH+ 6.498e-04 5.856e-04 -3.187 -3.232 -0.045 17.14 - Amm 1.392e-06 1.395e-06 -5.856 -5.855 0.001 23.52 - AmmHSO4- 1.758e-07 1.600e-07 -6.755 -6.796 -0.041 -16.69 +Amm 6.150e-04 + AmmH+ 6.135e-04 5.529e-04 -3.212 -3.257 -0.045 17.14 + Amm 1.315e-06 1.318e-06 -5.881 -5.880 0.001 23.52 + AmmHSO4- 1.661e-07 1.511e-07 -6.780 -6.821 -0.041 -16.70 C(4) 7.094e-03 - HCO3- 5.805e-03 5.274e-03 -2.236 -2.278 -0.042 22.95 + HCO3- 5.805e-03 5.275e-03 -2.236 -2.278 -0.042 22.95 CO2 1.211e-03 1.213e-03 -2.917 -2.916 0.001 33.67 - FeHCO3+ 3.527e-05 3.195e-05 -4.453 -4.496 -0.043 (0) - MgHCO3+ 1.155e-05 1.045e-05 -4.938 -4.981 -0.043 4.96 - CaHCO3+ 1.121e-05 1.020e-05 -4.950 -4.991 -0.041 121.95 - NaHCO3 8.372e-06 8.409e-06 -5.077 -5.075 0.002 31.85 - CO3-2 3.186e-06 2.172e-06 -5.497 -5.663 -0.166 -5.97 - FeCO3 3.148e-06 3.155e-06 -5.502 -5.501 0.001 (0) - CaCO3 2.955e-06 2.962e-06 -5.529 -5.528 0.001 -14.65 - MnHCO3+ 1.674e-06 1.519e-06 -5.776 -5.818 -0.042 (0) - MnCO3 5.563e-07 5.576e-07 -6.255 -6.254 0.001 (0) - MgCO3 2.909e-07 2.915e-07 -6.536 -6.535 0.001 -17.07 - KHCO3 2.319e-07 2.319e-07 -6.635 -6.635 0.000 40.92 + FeHCO3+ 3.528e-05 3.195e-05 -4.453 -4.495 -0.043 (0) + MgHCO3+ 1.155e-05 1.046e-05 -4.937 -4.981 -0.043 4.96 + CaHCO3+ 1.122e-05 1.021e-05 -4.950 -4.991 -0.041 121.95 + NaHCO3 8.373e-06 8.410e-06 -5.077 -5.075 0.002 31.85 + CO3-2 3.185e-06 2.172e-06 -5.497 -5.663 -0.166 -5.97 + FeCO3 3.149e-06 3.156e-06 -5.502 -5.501 0.001 (0) + CaCO3 2.956e-06 2.963e-06 -5.529 -5.528 0.001 -14.65 + MnHCO3+ 1.674e-06 1.520e-06 -5.776 -5.818 -0.042 (0) + MnCO3 5.565e-07 5.577e-07 -6.255 -6.254 0.001 (0) + MgCO3 2.910e-07 2.916e-07 -6.536 -6.535 0.001 -17.07 + KHCO3 2.319e-07 2.320e-07 -6.635 -6.635 0.000 40.92 (CO2)2 1.581e-08 1.585e-08 -7.801 -7.800 0.001 67.34 Ca 1.505e-03 - Ca+2 1.463e-03 9.967e-04 -2.835 -3.001 -0.167 -18.25 - CaHPO4 2.142e-05 2.147e-05 -4.669 -4.668 0.001 (0) - CaHCO3+ 1.121e-05 1.020e-05 -4.950 -4.991 -0.041 121.95 - CaSO4 4.919e-06 4.930e-06 -5.308 -5.307 0.001 6.80 - CaCO3 2.955e-06 2.962e-06 -5.529 -5.528 0.001 -14.65 - CaH2PO4+ 1.526e-06 1.386e-06 -5.817 -5.858 -0.042 (0) - CaPO4- 5.247e-07 4.767e-07 -6.280 -6.322 -0.042 (0) - CaOH+ 2.298e-09 2.082e-09 -8.639 -8.682 -0.043 (0) - CaHSO4+ 2.361e-12 2.139e-12 -11.627 -11.670 -0.043 (0) + Ca+2 1.463e-03 9.970e-04 -2.835 -3.001 -0.167 -18.25 + CaHPO4 2.143e-05 2.148e-05 -4.669 -4.668 0.001 (0) + CaHCO3+ 1.122e-05 1.021e-05 -4.950 -4.991 -0.041 121.95 + CaSO4 4.923e-06 4.933e-06 -5.308 -5.307 0.001 6.80 + CaCO3 2.956e-06 2.963e-06 -5.529 -5.528 0.001 -14.65 + CaH2PO4+ 1.526e-06 1.387e-06 -5.816 -5.858 -0.042 (0) + CaPO4- 5.248e-07 4.769e-07 -6.280 -6.322 -0.042 (0) + CaOH+ 2.299e-09 2.082e-09 -8.638 -8.681 -0.043 (0) + CaHSO4+ 2.363e-12 2.140e-12 -11.627 -11.670 -0.043 (0) Cl 1.491e-03 Cl- 1.491e-03 1.348e-03 -2.827 -2.870 -0.044 17.44 - FeCl+ 1.245e-07 1.127e-07 -6.905 -6.948 -0.043 (0) - MnCl+ 1.956e-08 1.775e-08 -7.709 -7.751 -0.042 -8.00 + FeCl+ 1.245e-07 1.128e-07 -6.905 -6.948 -0.043 (0) + MnCl+ 1.956e-08 1.776e-08 -7.709 -7.751 -0.042 -8.00 HCl 4.007e-11 4.045e-11 -10.397 -10.393 0.004 (0) MnCl2 1.043e-11 1.045e-11 -10.982 -10.981 0.001 108.85 - MnCl3- 4.275e-15 3.880e-15 -14.369 -14.411 -0.042 43.92 - FeCl+2 9.021e-16 6.124e-16 -15.045 -15.213 -0.168 (0) - FeCl2+ 6.657e-18 6.043e-18 -17.177 -17.219 -0.042 (0) - FeCl3 8.130e-22 8.148e-22 -21.090 -21.089 0.001 (0) + MnCl3- 4.277e-15 3.882e-15 -14.369 -14.411 -0.042 43.92 + FeCl+2 9.021e-16 6.126e-16 -15.045 -15.213 -0.168 (0) + FeCl2+ 6.659e-18 6.045e-18 -17.177 -17.219 -0.042 (0) + FeCl3 8.133e-22 8.151e-22 -21.090 -21.089 0.001 (0) F 1.738e-05 F- 1.719e-05 1.554e-05 -4.765 -4.809 -0.044 -1.62 - MgF+ 1.508e-07 1.367e-07 -6.821 -6.864 -0.043 -10.57 - NaF 2.542e-08 2.548e-08 -7.595 -7.594 0.001 6.56 - FeF+ 1.039e-08 9.412e-09 -7.983 -8.026 -0.043 (0) - HF 1.427e-09 1.430e-09 -8.845 -8.845 0.001 11.65 - MnF+ 3.828e-10 3.475e-10 -9.417 -9.459 -0.042 (0) - FeF+2 7.046e-13 4.783e-13 -12.152 -12.320 -0.168 (0) - FeF2+ 2.709e-13 2.459e-13 -12.567 -12.609 -0.042 (0) - HF2- 8.161e-14 7.391e-14 -13.088 -13.131 -0.043 21.16 - FeF3 5.732e-15 5.745e-15 -14.242 -14.241 0.001 (0) - SiF6-2 2.527e-30 1.716e-30 -29.597 -29.766 -0.168 41.42 + MgF+ 1.509e-07 1.368e-07 -6.821 -6.864 -0.043 -10.57 + NaF 2.543e-08 2.548e-08 -7.595 -7.594 0.001 6.56 + FeF+ 1.039e-08 9.415e-09 -7.983 -8.026 -0.043 (0) + HF 1.427e-09 1.431e-09 -8.845 -8.844 0.001 11.65 + MnF+ 3.829e-10 3.476e-10 -9.417 -9.459 -0.042 (0) + FeF+2 7.046e-13 4.785e-13 -12.152 -12.320 -0.168 (0) + FeF2+ 2.710e-13 2.460e-13 -12.567 -12.609 -0.042 (0) + HF2- 8.161e-14 7.393e-14 -13.088 -13.131 -0.043 21.16 + FeF3 5.735e-15 5.747e-15 -14.241 -14.241 0.001 (0) + SiF6-2 2.528e-30 1.717e-30 -29.597 -29.765 -0.168 41.42 Fe(2) 1.423e-04 - Fe+2 8.830e-05 6.057e-05 -4.054 -4.218 -0.164 -23.12 - FeHCO3+ 3.527e-05 3.195e-05 -4.453 -4.496 -0.043 (0) - FeHPO4 1.264e-05 1.267e-05 -4.898 -4.897 0.001 (0) - FeCO3 3.148e-06 3.155e-06 -5.502 -5.501 0.001 (0) - FeH2PO4+ 2.451e-06 2.227e-06 -5.611 -5.652 -0.042 (0) - FeSO4 2.527e-07 2.533e-07 -6.597 -6.596 0.001 38.59 - FeCl+ 1.245e-07 1.127e-07 -6.905 -6.948 -0.043 (0) - FeOH+ 8.295e-08 7.529e-08 -7.081 -7.123 -0.042 (0) - FeF+ 1.039e-08 9.412e-09 -7.983 -8.026 -0.043 (0) - Fe(OH)2 2.077e-12 2.082e-12 -11.683 -11.682 0.001 (0) - FeHSO4+ 1.435e-13 1.300e-13 -12.843 -12.886 -0.043 (0) - Fe(OH)3- 9.203e-16 8.353e-16 -15.036 -15.078 -0.042 (0) + Fe+2 8.829e-05 6.058e-05 -4.054 -4.218 -0.164 -23.12 + FeHCO3+ 3.528e-05 3.195e-05 -4.453 -4.495 -0.043 (0) + FeHPO4 1.265e-05 1.267e-05 -4.898 -4.897 0.001 (0) + FeCO3 3.149e-06 3.156e-06 -5.502 -5.501 0.001 (0) + FeH2PO4+ 2.451e-06 2.228e-06 -5.611 -5.652 -0.042 (0) + FeSO4 2.529e-07 2.534e-07 -6.597 -6.596 0.001 38.59 + FeCl+ 1.245e-07 1.128e-07 -6.905 -6.948 -0.043 (0) + FeOH+ 8.296e-08 7.531e-08 -7.081 -7.123 -0.042 (0) + FeF+ 1.039e-08 9.415e-09 -7.983 -8.026 -0.043 (0) + Fe(OH)2 2.077e-12 2.082e-12 -11.682 -11.682 0.001 (0) + FeHSO4+ 1.436e-13 1.300e-13 -12.843 -12.886 -0.043 (0) + Fe(OH)3- 9.204e-16 8.355e-16 -15.036 -15.078 -0.042 (0) Fe(3) 3.562e-06 Fe(OH)2+ 2.034e-06 1.848e-06 -5.692 -5.733 -0.042 (0) Fe(OH)3 1.517e-06 1.520e-06 -5.819 -5.818 0.001 (0) - Fe(OH)4- 1.027e-08 9.330e-09 -7.989 -8.030 -0.042 (0) - FeOH+2 1.179e-09 8.005e-10 -8.928 -9.097 -0.168 (0) - FeH2PO4+2 7.137e-13 4.865e-13 -12.146 -12.313 -0.166 (0) - FeF+2 7.046e-13 4.783e-13 -12.152 -12.320 -0.168 (0) - FeF2+ 2.709e-13 2.459e-13 -12.567 -12.609 -0.042 (0) - FeHPO4+ 2.311e-13 2.097e-13 -12.636 -12.678 -0.042 (0) - Fe+3 5.403e-14 2.464e-14 -13.267 -13.608 -0.341 (0) - FeSO4+ 6.592e-15 5.983e-15 -14.181 -14.223 -0.042 (0) - FeF3 5.732e-15 5.745e-15 -14.242 -14.241 0.001 (0) - FeCl+2 9.021e-16 6.124e-16 -15.045 -15.213 -0.168 (0) - Fe2(OH)2+4 1.600e-16 3.282e-17 -15.796 -16.484 -0.688 (0) - FeCl2+ 6.657e-18 6.043e-18 -17.177 -17.219 -0.042 (0) - Fe(SO4)2- 4.251e-18 3.851e-18 -17.371 -17.414 -0.043 (0) - Fe3(OH)4+5 6.336e-19 5.333e-20 -18.198 -19.273 -1.075 (0) - FeHSO4+2 1.973e-21 1.328e-21 -20.705 -20.877 -0.172 (0) - FeCl3 8.130e-22 8.148e-22 -21.090 -21.089 0.001 (0) + Fe(OH)4- 1.027e-08 9.332e-09 -7.988 -8.030 -0.042 (0) + FeOH+2 1.179e-09 8.006e-10 -8.928 -9.097 -0.168 (0) + FeH2PO4+2 7.137e-13 4.867e-13 -12.146 -12.313 -0.166 (0) + FeF+2 7.046e-13 4.785e-13 -12.152 -12.320 -0.168 (0) + FeF2+ 2.710e-13 2.460e-13 -12.567 -12.609 -0.042 (0) + FeHPO4+ 2.311e-13 2.098e-13 -12.636 -12.678 -0.042 (0) + Fe+3 5.400e-14 2.464e-14 -13.268 -13.608 -0.341 (0) + FeSO4+ 6.595e-15 5.987e-15 -14.181 -14.223 -0.042 (0) + FeF3 5.735e-15 5.747e-15 -14.241 -14.241 0.001 (0) + FeCl+2 9.021e-16 6.126e-16 -15.045 -15.213 -0.168 (0) + Fe2(OH)2+4 1.598e-16 3.284e-17 -15.796 -16.484 -0.687 (0) + FeCl2+ 6.659e-18 6.045e-18 -17.177 -17.219 -0.042 (0) + Fe(SO4)2- 4.255e-18 3.855e-18 -17.371 -17.414 -0.043 (0) + Fe3(OH)4+5 6.327e-19 5.336e-20 -18.199 -19.273 -1.074 (0) + FeHSO4+2 1.974e-21 1.329e-21 -20.705 -20.877 -0.172 (0) + FeCl3 8.133e-22 8.151e-22 -21.090 -21.089 0.001 (0) H(0) 1.041e-25 H2 5.205e-26 5.216e-26 -25.284 -25.283 0.001 28.63 K 1.405e-04 K+ 1.402e-04 1.268e-04 -3.853 -3.897 -0.044 8.46 - KHCO3 2.319e-07 2.319e-07 -6.635 -6.635 0.000 40.92 - KSO4- 6.369e-08 5.811e-08 -7.196 -7.236 -0.040 12.44 + KHCO3 2.319e-07 2.320e-07 -6.635 -6.635 0.000 40.92 + KSO4- 6.371e-08 5.814e-08 -7.196 -7.236 -0.040 12.44 KHPO4- 1.429e-08 1.299e-08 -7.845 -7.886 -0.042 39.45 Mg 2.762e-04 Mg+2 2.576e-04 1.766e-04 -3.589 -3.753 -0.164 -21.07 - MgHCO3+ 1.155e-05 1.045e-05 -4.938 -4.981 -0.043 4.96 - MgHPO4 5.131e-06 5.142e-06 -5.290 -5.289 0.001 (0) - MgSO4 9.807e-07 9.850e-07 -6.008 -6.007 0.002 -14.38 - MgH2PO4+ 3.442e-07 3.128e-07 -6.463 -6.505 -0.042 (0) - MgCO3 2.909e-07 2.915e-07 -6.536 -6.535 0.001 -17.07 - MgF+ 1.508e-07 1.367e-07 -6.821 -6.864 -0.043 -10.57 - MgPO4- 1.254e-07 1.139e-07 -6.902 -6.943 -0.042 (0) - MgOH+ 2.170e-09 1.977e-09 -8.664 -8.704 -0.040 (0) - Mg(SO4)2-2 1.955e-10 1.356e-10 -9.709 -9.868 -0.159 3.55 + MgHCO3+ 1.155e-05 1.046e-05 -4.937 -4.981 -0.043 4.96 + MgHPO4 5.133e-06 5.144e-06 -5.290 -5.289 0.001 (0) + MgSO4 9.814e-07 9.857e-07 -6.008 -6.006 0.002 -14.38 + MgH2PO4+ 3.443e-07 3.129e-07 -6.463 -6.505 -0.042 (0) + MgCO3 2.910e-07 2.916e-07 -6.536 -6.535 0.001 -17.07 + MgF+ 1.509e-07 1.368e-07 -6.821 -6.864 -0.043 -10.57 + MgPO4- 1.254e-07 1.140e-07 -6.902 -6.943 -0.042 (0) + MgOH+ 2.170e-09 1.978e-09 -8.663 -8.704 -0.040 (0) + Mg(SO4)2-2 1.957e-10 1.357e-10 -9.708 -9.867 -0.159 3.54 Mn(2) 6.976e-06 - Mn+2 4.712e-06 3.232e-06 -5.327 -5.491 -0.164 -20.34 - MnHCO3+ 1.674e-06 1.519e-06 -5.776 -5.818 -0.042 (0) - MnCO3 5.563e-07 5.576e-07 -6.255 -6.254 0.001 (0) - MnCl+ 1.956e-08 1.775e-08 -7.709 -7.751 -0.042 -8.00 - MnSO4 1.332e-08 1.335e-08 -7.875 -7.875 0.001 30.82 - MnF+ 3.828e-10 3.475e-10 -9.417 -9.459 -0.042 (0) - MnOH+ 3.237e-10 2.938e-10 -9.490 -9.532 -0.042 (0) + Mn+2 4.712e-06 3.233e-06 -5.327 -5.490 -0.164 -20.34 + MnHCO3+ 1.674e-06 1.520e-06 -5.776 -5.818 -0.042 (0) + MnCO3 5.565e-07 5.577e-07 -6.255 -6.254 0.001 (0) + MnCl+ 1.956e-08 1.776e-08 -7.709 -7.751 -0.042 -8.00 + MnSO4 1.333e-08 1.336e-08 -7.875 -7.874 0.001 30.82 + MnF+ 3.829e-10 3.476e-10 -9.417 -9.459 -0.042 (0) + MnOH+ 3.237e-10 2.939e-10 -9.490 -9.532 -0.042 (0) MnCl2 1.043e-11 1.045e-11 -10.982 -10.981 0.001 108.85 - Mn(NO3)2 9.534e-15 9.555e-15 -14.021 -14.020 0.001 45.92 - MnCl3- 4.275e-15 3.880e-15 -14.369 -14.411 -0.042 43.92 + Mn(NO3)2 9.537e-15 9.558e-15 -14.021 -14.020 0.001 45.92 + MnCl3- 4.277e-15 3.882e-15 -14.369 -14.411 -0.042 43.92 Mn(OH)3- 1.125e-19 1.021e-19 -18.949 -18.991 -0.042 (0) -Mn(3) 2.253e-28 - Mn+3 2.253e-28 1.027e-28 -27.647 -27.988 -0.341 (0) +Mn(3) 2.252e-28 + Mn+3 2.252e-28 1.028e-28 -27.647 -27.988 -0.341 (0) N(3) 3.167e-06 - NO2- 3.167e-06 2.858e-06 -5.499 -5.544 -0.045 23.96 + NO2- 3.167e-06 2.859e-06 -5.499 -5.544 -0.044 23.96 N(5) 2.967e-05 - NO3- 2.967e-05 2.678e-05 -4.528 -4.572 -0.045 27.74 - Mn(NO3)2 9.534e-15 9.555e-15 -14.021 -14.020 0.001 45.92 + NO3- 2.967e-05 2.678e-05 -4.528 -4.572 -0.044 27.74 + Mn(NO3)2 9.537e-15 9.558e-15 -14.021 -14.020 0.001 45.92 Na 3.151e-03 Na+ 3.141e-03 2.849e-03 -2.503 -2.545 -0.042 -2.37 - NaHCO3 8.372e-06 8.409e-06 -5.077 -5.075 0.002 31.85 - NaSO4- 1.365e-06 1.240e-06 -5.865 -5.906 -0.041 -18.66 - NaHPO4- 3.213e-07 2.919e-07 -6.493 -6.535 -0.042 34.42 - NaF 2.542e-08 2.548e-08 -7.595 -7.594 0.001 6.56 + NaHCO3 8.373e-06 8.410e-06 -5.077 -5.075 0.002 31.85 + NaSO4- 1.365e-06 1.241e-06 -5.865 -5.906 -0.041 -18.66 + NaHPO4- 3.213e-07 2.920e-07 -6.493 -6.535 -0.042 34.42 + NaF 2.543e-08 2.548e-08 -7.595 -7.594 0.001 6.56 NaOH 1.071e-20 1.074e-20 -19.970 -19.969 0.001 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -46.842 -46.841 0.001 28.97 P 2.027e-04 - H2PO4- 8.074e-05 7.336e-05 -4.093 -4.135 -0.042 33.58 - HPO4-2 7.741e-05 5.255e-05 -4.111 -4.279 -0.168 7.23 - CaHPO4 2.142e-05 2.147e-05 -4.669 -4.668 0.001 (0) - FeHPO4 1.264e-05 1.267e-05 -4.898 -4.897 0.001 (0) - MgHPO4 5.131e-06 5.142e-06 -5.290 -5.289 0.001 (0) - FeH2PO4+ 2.451e-06 2.227e-06 -5.611 -5.652 -0.042 (0) - CaH2PO4+ 1.526e-06 1.386e-06 -5.817 -5.858 -0.042 (0) - CaPO4- 5.247e-07 4.767e-07 -6.280 -6.322 -0.042 (0) - MgH2PO4+ 3.442e-07 3.128e-07 -6.463 -6.505 -0.042 (0) - NaHPO4- 3.213e-07 2.919e-07 -6.493 -6.535 -0.042 34.42 - MgPO4- 1.254e-07 1.139e-07 -6.902 -6.943 -0.042 (0) + H2PO4- 8.074e-05 7.337e-05 -4.093 -4.134 -0.042 33.58 + HPO4-2 7.740e-05 5.256e-05 -4.111 -4.279 -0.168 7.22 + CaHPO4 2.143e-05 2.148e-05 -4.669 -4.668 0.001 (0) + FeHPO4 1.265e-05 1.267e-05 -4.898 -4.897 0.001 (0) + MgHPO4 5.133e-06 5.144e-06 -5.290 -5.289 0.001 (0) + FeH2PO4+ 2.451e-06 2.228e-06 -5.611 -5.652 -0.042 (0) + CaH2PO4+ 1.526e-06 1.387e-06 -5.816 -5.858 -0.042 (0) + CaPO4- 5.248e-07 4.769e-07 -6.280 -6.322 -0.042 (0) + MgH2PO4+ 3.443e-07 3.129e-07 -6.463 -6.505 -0.042 (0) + NaHPO4- 3.213e-07 2.920e-07 -6.493 -6.535 -0.042 34.42 + MgPO4- 1.254e-07 1.140e-07 -6.902 -6.943 -0.042 (0) KHPO4- 1.429e-08 1.299e-08 -7.845 -7.886 -0.042 39.45 - H3PO4 7.110e-10 7.126e-10 -9.148 -9.147 0.001 46.39 - PO4-3 5.354e-10 2.185e-10 -9.271 -9.661 -0.389 -21.60 - FeH2PO4+2 7.137e-13 4.865e-13 -12.146 -12.313 -0.166 (0) - FeHPO4+ 2.311e-13 2.097e-13 -12.636 -12.678 -0.042 (0) + H3PO4 7.111e-10 7.127e-10 -9.148 -9.147 0.001 46.39 + PO4-3 5.351e-10 2.185e-10 -9.272 -9.661 -0.389 -21.60 + FeH2PO4+2 7.137e-13 4.867e-13 -12.146 -12.313 -0.166 (0) + FeHPO4+ 2.311e-13 2.098e-13 -12.636 -12.678 -0.042 (0) S(6) 5.386e-05 - SO4-2 4.609e-05 3.126e-05 -4.336 -4.505 -0.169 15.11 - CaSO4 4.919e-06 4.930e-06 -5.308 -5.307 0.001 6.80 - NaSO4- 1.365e-06 1.240e-06 -5.865 -5.906 -0.041 -18.66 - MgSO4 9.807e-07 9.850e-07 -6.008 -6.007 0.002 -14.38 - FeSO4 2.527e-07 2.533e-07 -6.597 -6.596 0.001 38.59 - AmmHSO4- 1.758e-07 1.600e-07 -6.755 -6.796 -0.041 -16.69 - KSO4- 6.369e-08 5.811e-08 -7.196 -7.236 -0.040 12.44 - MnSO4 1.332e-08 1.335e-08 -7.875 -7.875 0.001 30.82 - HSO4- 1.971e-10 1.785e-10 -9.705 -9.748 -0.043 38.97 - Mg(SO4)2-2 1.955e-10 1.356e-10 -9.709 -9.868 -0.159 3.55 - CaHSO4+ 2.361e-12 2.139e-12 -11.627 -11.670 -0.043 (0) - FeHSO4+ 1.435e-13 1.300e-13 -12.843 -12.886 -0.043 (0) - FeSO4+ 6.592e-15 5.983e-15 -14.181 -14.223 -0.042 (0) - Fe(SO4)2- 4.251e-18 3.851e-18 -17.371 -17.414 -0.043 (0) - FeHSO4+2 1.973e-21 1.328e-21 -20.705 -20.877 -0.172 (0) + SO4-2 4.610e-05 3.127e-05 -4.336 -4.505 -0.168 15.11 + CaSO4 4.923e-06 4.933e-06 -5.308 -5.307 0.001 6.80 + NaSO4- 1.365e-06 1.241e-06 -5.865 -5.906 -0.041 -18.66 + MgSO4 9.814e-07 9.857e-07 -6.008 -6.006 0.002 -14.38 + FeSO4 2.529e-07 2.534e-07 -6.597 -6.596 0.001 38.59 + AmmHSO4- 1.661e-07 1.511e-07 -6.780 -6.821 -0.041 -16.70 + KSO4- 6.371e-08 5.814e-08 -7.196 -7.236 -0.040 12.44 + MnSO4 1.333e-08 1.336e-08 -7.875 -7.874 0.001 30.82 + HSO4- 1.971e-10 1.786e-10 -9.705 -9.748 -0.043 38.97 + Mg(SO4)2-2 1.957e-10 1.357e-10 -9.708 -9.867 -0.159 3.54 + CaHSO4+ 2.363e-12 2.140e-12 -11.627 -11.670 -0.043 (0) + FeHSO4+ 1.436e-13 1.300e-13 -12.843 -12.886 -0.043 (0) + FeSO4+ 6.595e-15 5.987e-15 -14.181 -14.223 -0.042 (0) + Fe(SO4)2- 4.255e-18 3.855e-18 -17.371 -17.414 -0.043 (0) + FeHSO4+2 1.974e-21 1.329e-21 -20.705 -20.877 -0.172 (0) Si 4.811e-04 H4SiO4 4.806e-04 4.816e-04 -3.318 -3.317 0.001 53.64 - H3SiO4- 5.595e-07 5.064e-07 -6.252 -6.295 -0.043 27.45 + H3SiO4- 5.594e-07 5.064e-07 -6.252 -6.295 -0.043 27.45 H2SiO4-2 2.219e-13 1.513e-13 -12.654 -12.820 -0.166 (0) - SiF6-2 2.527e-30 1.716e-30 -29.597 -29.766 -0.168 41.42 + SiF6-2 2.528e-30 1.717e-30 -29.597 -29.765 -0.168 41.42 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(283 K, 1 atm) - Amm(g) -7.98 -5.86 2.12 Amm + Amm(g) -8.00 -5.88 2.12 Amm Anhydrite -3.38 -7.51 -4.12 CaSO4 Aragonite -0.41 -8.66 -8.26 CaCO3 Arcanite -10.19 -12.30 -2.11 K2SO4 @@ -7632,10 +7632,10 @@ Si 4.811e-04 H2(g) -22.23 -25.28 -3.06 H2 H2O(g) -1.90 -0.00 1.90 H2O Halite -6.97 -5.42 1.56 NaCl - Hausmannite -16.56 48.33 64.88 Mn3O4 + Hausmannite -16.55 48.33 64.88 Mn3O4 Hematite 18.21 15.38 -2.83 Fe2O3 Hexahydrite -6.67 -8.26 -1.59 MgSO4:6H2O - Hydroxyapatite 2.59 0.55 -2.04 Ca5(PO4)3OH + Hydroxyapatite 2.59 0.56 -2.04 Ca5(PO4)3OH Jarosite-K -3.12 -11.13 -8.01 KFe3(SO4)2(OH)6 Kieserite -6.95 -8.26 -1.31 MgSO4:H2O Manganite -5.53 19.81 25.34 MnOOH @@ -7669,7 +7669,7 @@ Initial solution 29. Elements Molality Moles Alkalinity 2.836e-03 2.836e-03 - Amm 3.973e-04 3.973e-04 + Amm 3.751e-04 3.751e-04 Ca 6.290e-04 6.290e-04 Cl 1.422e-03 1.422e-03 F 2.107e-05 2.107e-05 @@ -7688,18 +7688,18 @@ Initial solution 29. pH = 7.140 pe = 4.000 - Specific Conductance (µS/cm, 10°C) = 312 + Specific Conductance (µS/cm, 10°C) = 311 Density (g/cm³) = 0.99997 Volume (L) = 1.00040 Viscosity (mPa s) = 1.31291 Activity of water = 1.000 - Ionic strength (mol/kgw) = 5.267e-03 + Ionic strength (mol/kgw) = 5.256e-03 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 3.312e-03 Total CO2 (mol/kg) = 3.312e-03 Temperature (°C) = 9.90 - Electrical balance (eq) = -2.757e-04 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -3.18 + Electrical balance (eq) = -2.979e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -3.44 Iterations = 9 (306 overall) Total H = 1.110166e+02 Total O = 5.551722e+01 @@ -7715,182 +7715,182 @@ Initial solution 29. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.759e-08 7.244e-08 -7.110 -7.140 -0.030 0.00 + H+ 7.758e-08 7.244e-08 -7.110 -7.140 -0.030 0.00 OH- 4.345e-08 4.024e-08 -7.362 -7.395 -0.033 -4.98 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.02 -Amm 3.973e-04 - AmmH+ 3.962e-04 3.663e-04 -3.402 -3.436 -0.034 17.08 - Amm 9.336e-07 9.348e-07 -6.030 -6.029 0.001 23.50 - AmmHSO4- 1.378e-07 1.281e-07 -6.861 -6.892 -0.032 -19.04 +Amm 3.751e-04 + AmmH+ 3.741e-04 3.459e-04 -3.427 -3.461 -0.034 17.08 + Amm 8.815e-07 8.826e-07 -6.055 -6.054 0.001 23.50 + AmmHSO4- 1.302e-07 1.210e-07 -6.886 -6.917 -0.032 -19.04 C(4) 3.312e-03 - HCO3- 2.753e-03 2.557e-03 -2.560 -2.592 -0.032 22.88 - CO2 5.393e-04 5.397e-04 -3.268 -3.268 0.000 33.66 - FeHCO3+ 6.390e-06 5.924e-06 -5.195 -5.227 -0.033 (0) - MgHCO3+ 4.132e-06 3.830e-06 -5.384 -5.417 -0.033 4.93 - NaHCO3 2.691e-06 2.698e-06 -5.570 -5.569 0.001 31.86 - CaHCO3+ 2.412e-06 2.243e-06 -5.618 -5.649 -0.032 121.92 + HCO3- 2.753e-03 2.558e-03 -2.560 -2.592 -0.032 22.88 + CO2 5.393e-04 5.398e-04 -3.268 -3.268 0.000 33.66 + FeHCO3+ 6.391e-06 5.925e-06 -5.194 -5.227 -0.033 (0) + MgHCO3+ 4.133e-06 3.831e-06 -5.384 -5.417 -0.033 4.93 + NaHCO3 2.692e-06 2.698e-06 -5.570 -5.569 0.001 31.86 + CaHCO3+ 2.413e-06 2.244e-06 -5.617 -5.649 -0.032 121.92 CO3-2 1.537e-06 1.145e-06 -5.813 -5.941 -0.128 -6.13 - CaCO3 7.156e-07 7.165e-07 -6.145 -6.145 0.001 -14.66 - FeCO3 6.352e-07 6.360e-07 -6.197 -6.197 0.001 (0) - MnHCO3+ 4.163e-07 3.865e-07 -6.381 -6.413 -0.032 (0) - MnCO3 1.540e-07 1.542e-07 -6.813 -6.812 0.001 (0) - MgCO3 1.155e-07 1.156e-07 -6.938 -6.937 0.001 -17.07 - KHCO3 6.534e-08 6.534e-08 -7.185 -7.185 0.000 40.92 - (CO2)2 3.099e-09 3.103e-09 -8.509 -8.508 0.001 67.31 + CaCO3 7.159e-07 7.167e-07 -6.145 -6.145 0.001 -14.66 + FeCO3 6.354e-07 6.362e-07 -6.197 -6.196 0.001 (0) + MnHCO3+ 4.164e-07 3.866e-07 -6.380 -6.413 -0.032 (0) + MnCO3 1.540e-07 1.542e-07 -6.812 -6.812 0.001 (0) + MgCO3 1.155e-07 1.156e-07 -6.937 -6.937 0.001 -17.07 + KHCO3 6.535e-08 6.535e-08 -7.185 -7.185 0.000 40.92 + (CO2)2 3.100e-09 3.103e-09 -8.509 -8.508 0.001 67.31 Ca 6.290e-04 - Ca+2 6.159e-04 4.584e-04 -3.210 -3.339 -0.128 -18.33 - CaHPO4 6.390e-06 6.398e-06 -5.195 -5.194 0.001 (0) - CaSO4 2.916e-06 2.919e-06 -5.535 -5.535 0.001 6.78 - CaHCO3+ 2.412e-06 2.243e-06 -5.618 -5.649 -0.032 121.92 - CaCO3 7.156e-07 7.165e-07 -6.145 -6.145 0.001 -14.66 - CaH2PO4+ 4.063e-07 3.774e-07 -6.391 -6.423 -0.032 (0) - CaPO4- 1.667e-07 1.548e-07 -6.778 -6.810 -0.032 (0) - CaOH+ 1.132e-09 1.050e-09 -8.946 -8.979 -0.033 (0) - CaHSO4+ 1.242e-12 1.151e-12 -11.906 -11.939 -0.033 (0) + Ca+2 6.159e-04 4.585e-04 -3.210 -3.339 -0.128 -18.33 + CaHPO4 6.392e-06 6.400e-06 -5.194 -5.194 0.001 (0) + CaSO4 2.918e-06 2.921e-06 -5.535 -5.534 0.001 6.78 + CaHCO3+ 2.413e-06 2.244e-06 -5.617 -5.649 -0.032 121.92 + CaCO3 7.159e-07 7.167e-07 -6.145 -6.145 0.001 -14.66 + CaH2PO4+ 4.064e-07 3.776e-07 -6.391 -6.423 -0.032 (0) + CaPO4- 1.667e-07 1.549e-07 -6.778 -6.810 -0.032 (0) + CaOH+ 1.133e-09 1.050e-09 -8.946 -8.979 -0.033 (0) + CaHSO4+ 1.243e-12 1.152e-12 -11.906 -11.939 -0.033 (0) Cl 1.422e-03 Cl- 1.422e-03 1.318e-03 -2.847 -2.880 -0.033 17.40 - FeCl+ 4.544e-08 4.213e-08 -7.343 -7.375 -0.033 (0) - MnCl+ 9.804e-09 9.101e-09 -8.009 -8.041 -0.032 -8.15 + FeCl+ 4.545e-08 4.214e-08 -7.342 -7.375 -0.033 (0) + MnCl+ 9.806e-09 9.104e-09 -8.009 -8.041 -0.032 -8.15 HCl 3.593e-11 3.611e-11 -10.445 -10.442 0.002 (0) - MnCl2 5.228e-12 5.234e-12 -11.282 -11.281 0.001 109.45 - MnCl3- 2.046e-15 1.899e-15 -14.689 -14.721 -0.032 43.90 + MnCl2 5.230e-12 5.236e-12 -11.282 -11.281 0.001 109.45 + MnCl3- 2.047e-15 1.900e-15 -14.689 -14.721 -0.032 43.90 FeCl+2 2.994e-16 2.224e-16 -15.524 -15.653 -0.129 (0) - FeCl2+ 2.334e-18 2.167e-18 -17.632 -17.664 -0.032 (0) - FeCl3 2.851e-22 2.855e-22 -21.545 -21.544 0.001 (0) + FeCl2+ 2.335e-18 2.167e-18 -17.632 -17.664 -0.032 (0) + FeCl3 2.852e-22 2.856e-22 -21.545 -21.544 0.001 (0) F 2.107e-05 F- 2.090e-05 1.936e-05 -4.680 -4.713 -0.033 -1.65 - MgF+ 1.379e-07 1.280e-07 -6.860 -6.893 -0.033 -10.59 + MgF+ 1.380e-07 1.280e-07 -6.860 -6.893 -0.033 -10.59 NaF 2.117e-08 2.120e-08 -7.674 -7.674 0.001 6.54 - FeF+ 4.836e-09 4.483e-09 -8.315 -8.348 -0.033 (0) + FeF+ 4.837e-09 4.485e-09 -8.315 -8.348 -0.033 (0) HF 1.615e-09 1.617e-09 -8.792 -8.791 0.001 11.63 - MnF+ 2.446e-10 2.271e-10 -9.612 -9.644 -0.032 (0) - FeF+2 2.997e-13 2.226e-13 -12.523 -12.652 -0.129 (0) - FeF2+ 1.529e-13 1.420e-13 -12.815 -12.848 -0.032 (0) + MnF+ 2.446e-10 2.271e-10 -9.611 -9.644 -0.032 (0) + FeF+2 2.997e-13 2.227e-13 -12.523 -12.652 -0.129 (0) + FeF2+ 1.530e-13 1.420e-13 -12.815 -12.848 -0.032 (0) HF2- 1.118e-13 1.037e-13 -12.951 -12.984 -0.033 21.11 - FeF3 4.121e-15 4.126e-15 -14.385 -14.384 0.001 (0) - SiF6-2 2.766e-30 2.054e-30 -29.558 -29.687 -0.129 41.30 + FeF3 4.123e-15 4.128e-15 -14.385 -14.384 0.001 (0) + SiF6-2 2.766e-30 2.055e-30 -29.558 -29.687 -0.129 41.30 Fe(2) 4.193e-05 - Fe+2 3.100e-05 2.316e-05 -4.509 -4.635 -0.127 -23.22 - FeHCO3+ 6.390e-06 5.924e-06 -5.195 -5.227 -0.033 (0) - FeHPO4 3.156e-06 3.160e-06 -5.501 -5.500 0.001 (0) - FeCO3 6.352e-07 6.360e-07 -6.197 -6.197 0.001 (0) - FeH2PO4+ 5.463e-07 5.074e-07 -6.263 -6.295 -0.032 (0) - FeSO4 1.241e-07 1.243e-07 -6.906 -6.906 0.001 39.09 - FeCl+ 4.544e-08 4.213e-08 -7.343 -7.375 -0.033 (0) - FeOH+ 3.318e-08 3.080e-08 -7.479 -7.511 -0.032 (0) - FeF+ 4.836e-09 4.483e-09 -8.315 -8.348 -0.033 (0) - Fe(OH)2 9.061e-13 9.072e-13 -12.043 -12.042 0.001 (0) - FeHSO4+ 6.276e-14 5.818e-14 -13.202 -13.235 -0.033 (0) - Fe(OH)3- 4.287e-16 3.979e-16 -15.368 -15.400 -0.032 (0) + Fe+2 3.100e-05 2.317e-05 -4.509 -4.635 -0.126 -23.22 + FeHCO3+ 6.391e-06 5.925e-06 -5.194 -5.227 -0.033 (0) + FeHPO4 3.157e-06 3.161e-06 -5.501 -5.500 0.001 (0) + FeCO3 6.354e-07 6.362e-07 -6.197 -6.196 0.001 (0) + FeH2PO4+ 5.464e-07 5.076e-07 -6.262 -6.294 -0.032 (0) + FeSO4 1.242e-07 1.243e-07 -6.906 -6.905 0.001 39.09 + FeCl+ 4.545e-08 4.214e-08 -7.342 -7.375 -0.033 (0) + FeOH+ 3.318e-08 3.081e-08 -7.479 -7.511 -0.032 (0) + FeF+ 4.837e-09 4.485e-09 -8.315 -8.348 -0.033 (0) + Fe(OH)2 9.063e-13 9.074e-13 -12.043 -12.042 0.001 (0) + FeHSO4+ 6.279e-14 5.822e-14 -13.202 -13.235 -0.033 (0) + Fe(OH)3- 4.287e-16 3.980e-16 -15.368 -15.400 -0.032 (0) Fe(3) 1.593e-06 - Fe(OH)2+ 8.700e-07 8.082e-07 -6.060 -6.092 -0.032 (0) - Fe(OH)3 7.175e-07 7.184e-07 -6.144 -6.144 0.001 (0) + Fe(OH)2+ 8.701e-07 8.083e-07 -6.060 -6.092 -0.032 (0) + Fe(OH)3 7.176e-07 7.185e-07 -6.144 -6.144 0.001 (0) Fe(OH)4- 5.137e-09 4.772e-09 -8.289 -8.321 -0.032 (0) - FeOH+2 4.353e-10 3.233e-10 -9.361 -9.490 -0.129 (0) - FeF+2 2.997e-13 2.226e-13 -12.523 -12.652 -0.129 (0) - FeF2+ 1.529e-13 1.420e-13 -12.815 -12.848 -0.032 (0) + FeOH+2 4.352e-10 3.233e-10 -9.361 -9.490 -0.129 (0) + FeF+2 2.997e-13 2.227e-13 -12.523 -12.652 -0.129 (0) + FeF2+ 1.530e-13 1.420e-13 -12.815 -12.848 -0.032 (0) FeH2PO4+2 1.462e-13 1.089e-13 -12.835 -12.963 -0.128 (0) - FeHPO4+ 5.473e-14 5.081e-14 -13.262 -13.294 -0.032 (0) - Fe+3 1.715e-14 9.253e-15 -13.766 -14.034 -0.268 (0) - FeF3 4.121e-15 4.126e-15 -14.385 -14.384 0.001 (0) - FeSO4+ 3.102e-15 2.879e-15 -14.508 -14.541 -0.032 (0) + FeHPO4+ 5.474e-14 5.082e-14 -13.262 -13.294 -0.032 (0) + Fe+3 1.715e-14 9.255e-15 -13.766 -14.034 -0.268 (0) + FeF3 4.123e-15 4.128e-15 -14.385 -14.384 0.001 (0) + FeSO4+ 3.103e-15 2.881e-15 -14.508 -14.540 -0.032 (0) FeCl+2 2.994e-16 2.224e-16 -15.524 -15.653 -0.129 (0) - Fe2(OH)2+4 1.823e-17 5.427e-18 -16.739 -17.265 -0.526 (0) - Fe(SO4)2- 2.577e-18 2.389e-18 -17.589 -17.622 -0.033 (0) - FeCl2+ 2.334e-18 2.167e-18 -17.632 -17.664 -0.032 (0) - Fe3(OH)4+5 2.641e-20 3.976e-21 -19.578 -20.401 -0.822 (0) - FeHSO4+2 7.904e-22 5.838e-22 -21.102 -21.234 -0.132 (0) - FeCl3 2.851e-22 2.855e-22 -21.545 -21.544 0.001 (0) + Fe2(OH)2+4 1.822e-17 5.429e-18 -16.739 -17.265 -0.526 (0) + Fe(SO4)2- 2.579e-18 2.391e-18 -17.589 -17.621 -0.033 (0) + FeCl2+ 2.335e-18 2.167e-18 -17.632 -17.664 -0.032 (0) + Fe3(OH)4+5 2.638e-20 3.978e-21 -19.579 -20.400 -0.822 (0) + FeHSO4+2 7.906e-22 5.842e-22 -21.102 -21.233 -0.131 (0) + FeCl3 2.852e-22 2.856e-22 -21.545 -21.544 0.001 (0) H(0) 8.695e-26 H2 4.348e-26 4.353e-26 -25.362 -25.361 0.001 28.63 K 8.007e-05 K+ 7.996e-05 7.406e-05 -4.097 -4.130 -0.033 8.42 - KHCO3 6.534e-08 6.534e-08 -7.185 -7.185 0.000 40.92 - KSO4- 4.706e-08 4.382e-08 -7.327 -7.358 -0.031 12.38 - KHPO4- 5.327e-09 4.948e-09 -8.274 -8.306 -0.032 39.45 + KHCO3 6.535e-08 6.535e-08 -7.185 -7.185 0.000 40.92 + KSO4- 4.708e-08 4.384e-08 -7.327 -7.358 -0.031 12.38 + KHPO4- 5.327e-09 4.949e-09 -8.273 -8.305 -0.032 39.45 Mg 1.868e-04 - Mg+2 1.787e-04 1.335e-04 -3.748 -3.875 -0.127 -21.12 - MgHCO3+ 4.132e-06 3.830e-06 -5.384 -5.417 -0.033 4.93 - MgHPO4 2.516e-06 2.519e-06 -5.599 -5.599 0.001 (0) - MgSO4 9.513e-07 9.537e-07 -6.022 -6.021 0.001 -14.55 + Mg+2 1.787e-04 1.335e-04 -3.748 -3.874 -0.127 -21.12 + MgHCO3+ 4.133e-06 3.831e-06 -5.384 -5.417 -0.033 4.93 + MgHPO4 2.517e-06 2.520e-06 -5.599 -5.599 0.001 (0) + MgSO4 9.519e-07 9.542e-07 -6.021 -6.020 0.001 -14.55 MgH2PO4+ 1.507e-07 1.400e-07 -6.822 -6.854 -0.032 (0) - MgF+ 1.379e-07 1.280e-07 -6.860 -6.893 -0.033 -10.59 - MgCO3 1.155e-07 1.156e-07 -6.938 -6.937 0.001 -17.07 - MgPO4- 6.547e-08 6.081e-08 -7.184 -7.216 -0.032 (0) + MgF+ 1.380e-07 1.280e-07 -6.860 -6.893 -0.033 -10.59 + MgCO3 1.155e-07 1.156e-07 -6.937 -6.937 0.001 -17.07 + MgPO4- 6.549e-08 6.084e-08 -7.184 -7.216 -0.032 (0) MgOH+ 1.710e-09 1.591e-09 -8.767 -8.798 -0.031 (0) - Mg(SO4)2-2 2.267e-10 1.705e-10 -9.645 -9.768 -0.124 0.42 + Mg(SO4)2-2 2.269e-10 1.707e-10 -9.644 -9.768 -0.124 0.41 Mn(2) 2.859e-06 - Mn+2 2.269e-06 1.696e-06 -5.644 -5.771 -0.127 -20.70 - MnHCO3+ 4.163e-07 3.865e-07 -6.381 -6.413 -0.032 (0) - MnCO3 1.540e-07 1.542e-07 -6.813 -6.812 0.001 (0) - MnCl+ 9.804e-09 9.101e-09 -8.009 -8.041 -0.032 -8.15 - MnSO4 8.972e-09 8.983e-09 -8.047 -8.047 0.001 31.04 - MnF+ 2.446e-10 2.271e-10 -9.612 -9.644 -0.032 (0) + Mn+2 2.269e-06 1.696e-06 -5.644 -5.771 -0.126 -20.71 + MnHCO3+ 4.164e-07 3.866e-07 -6.380 -6.413 -0.032 (0) + MnCO3 1.540e-07 1.542e-07 -6.812 -6.812 0.001 (0) + MnCl+ 9.806e-09 9.104e-09 -8.009 -8.041 -0.032 -8.15 + MnSO4 8.978e-09 8.989e-09 -8.047 -8.046 0.001 31.04 + MnF+ 2.446e-10 2.271e-10 -9.611 -9.644 -0.032 (0) MnOH+ 1.772e-10 1.645e-10 -9.751 -9.784 -0.032 (0) - MnCl2 5.228e-12 5.234e-12 -11.282 -11.281 0.001 109.45 - Mn(NO3)2 2.285e-15 2.288e-15 -14.641 -14.640 0.001 46.04 - MnCl3- 2.046e-15 1.899e-15 -14.689 -14.721 -0.032 43.90 - Mn(OH)3- 7.611e-20 7.066e-20 -19.119 -19.151 -0.032 (0) -Mn(3) 9.518e-29 - Mn+3 9.518e-29 5.134e-29 -28.021 -28.290 -0.268 (0) + MnCl2 5.230e-12 5.236e-12 -11.282 -11.281 0.001 109.45 + Mn(NO3)2 2.286e-15 2.289e-15 -14.641 -14.640 0.001 46.04 + MnCl3- 2.047e-15 1.900e-15 -14.689 -14.721 -0.032 43.90 + Mn(OH)3- 7.612e-20 7.067e-20 -19.118 -19.151 -0.032 (0) +Mn(3) 9.514e-29 + Mn+3 9.514e-29 5.135e-29 -28.022 -28.289 -0.268 (0) N(3) 5.651e-06 NO2- 5.651e-06 5.229e-06 -5.248 -5.282 -0.034 23.91 N(5) 1.955e-05 NO3- 1.955e-05 1.809e-05 -4.709 -4.743 -0.034 27.67 - Mn(NO3)2 2.285e-15 2.288e-15 -14.641 -14.640 0.001 46.04 + Mn(NO3)2 2.286e-15 2.289e-15 -14.641 -14.640 0.001 46.04 Na 2.055e-03 - Na+ 2.051e-03 1.903e-03 -2.688 -2.721 -0.033 -2.43 - NaHCO3 2.691e-06 2.698e-06 -5.570 -5.569 0.001 31.86 - NaSO4- 1.146e-06 1.065e-06 -5.941 -5.973 -0.032 -20.64 + Na+ 2.051e-03 1.903e-03 -2.688 -2.720 -0.032 -2.43 + NaHCO3 2.692e-06 2.698e-06 -5.570 -5.569 0.001 31.86 + NaSO4- 1.147e-06 1.066e-06 -5.940 -5.972 -0.032 -20.64 NaHPO4- 1.369e-07 1.272e-07 -6.864 -6.896 -0.032 34.17 NaF 2.117e-08 2.120e-08 -7.674 -7.674 0.001 6.54 - NaOH 7.649e-21 7.658e-21 -20.116 -20.116 0.001 (0) + NaOH 7.650e-21 7.659e-21 -20.116 -20.116 0.001 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -46.791 -46.791 0.001 28.94 P 1.067e-04 - H2PO4- 4.705e-05 4.371e-05 -4.327 -4.359 -0.032 33.56 - HPO4-2 4.614e-05 3.427e-05 -4.336 -4.465 -0.129 7.14 - CaHPO4 6.390e-06 6.398e-06 -5.195 -5.194 0.001 (0) - FeHPO4 3.156e-06 3.160e-06 -5.501 -5.500 0.001 (0) - MgHPO4 2.516e-06 2.519e-06 -5.599 -5.599 0.001 (0) - FeH2PO4+ 5.463e-07 5.074e-07 -6.263 -6.295 -0.032 (0) - CaH2PO4+ 4.063e-07 3.774e-07 -6.391 -6.423 -0.032 (0) - CaPO4- 1.667e-07 1.548e-07 -6.778 -6.810 -0.032 (0) + H2PO4- 4.706e-05 4.371e-05 -4.327 -4.359 -0.032 33.56 + HPO4-2 4.613e-05 3.427e-05 -4.336 -4.465 -0.129 7.14 + CaHPO4 6.392e-06 6.400e-06 -5.194 -5.194 0.001 (0) + FeHPO4 3.157e-06 3.161e-06 -5.501 -5.500 0.001 (0) + MgHPO4 2.517e-06 2.520e-06 -5.599 -5.599 0.001 (0) + FeH2PO4+ 5.464e-07 5.076e-07 -6.262 -6.294 -0.032 (0) + CaH2PO4+ 4.064e-07 3.776e-07 -6.391 -6.423 -0.032 (0) + CaPO4- 1.667e-07 1.549e-07 -6.778 -6.810 -0.032 (0) MgH2PO4+ 1.507e-07 1.400e-07 -6.822 -6.854 -0.032 (0) NaHPO4- 1.369e-07 1.272e-07 -6.864 -6.896 -0.032 34.17 - MgPO4- 6.547e-08 6.081e-08 -7.184 -7.216 -0.032 (0) - KHPO4- 5.327e-09 4.948e-09 -8.274 -8.306 -0.032 39.45 + MgPO4- 6.549e-08 6.084e-08 -7.184 -7.216 -0.032 (0) + KHPO4- 5.327e-09 4.949e-09 -8.273 -8.305 -0.032 39.45 H3PO4 3.852e-10 3.857e-10 -9.414 -9.414 0.001 46.37 - PO4-3 3.075e-10 1.552e-10 -9.512 -9.809 -0.297 -21.76 + PO4-3 3.073e-10 1.552e-10 -9.512 -9.809 -0.297 -21.76 FeH2PO4+2 1.462e-13 1.089e-13 -12.835 -12.963 -0.128 (0) - FeHPO4+ 5.473e-14 5.081e-14 -13.262 -13.294 -0.032 (0) + FeHPO4+ 5.474e-14 5.082e-14 -13.262 -13.294 -0.032 (0) S(6) 5.969e-05 - SO4-2 5.436e-05 4.035e-05 -4.265 -4.394 -0.129 14.21 - CaSO4 2.916e-06 2.919e-06 -5.535 -5.535 0.001 6.78 - NaSO4- 1.146e-06 1.065e-06 -5.941 -5.973 -0.032 -20.64 - MgSO4 9.513e-07 9.537e-07 -6.022 -6.021 0.001 -14.55 - AmmHSO4- 1.378e-07 1.281e-07 -6.861 -6.892 -0.032 -19.04 - FeSO4 1.241e-07 1.243e-07 -6.906 -6.906 0.001 39.09 - KSO4- 4.706e-08 4.382e-08 -7.327 -7.358 -0.031 12.38 - MnSO4 8.972e-09 8.983e-09 -8.047 -8.047 0.001 31.04 - Mg(SO4)2-2 2.267e-10 1.705e-10 -9.645 -9.768 -0.124 0.42 - HSO4- 2.254e-10 2.089e-10 -9.647 -9.680 -0.033 38.91 - CaHSO4+ 1.242e-12 1.151e-12 -11.906 -11.939 -0.033 (0) - FeHSO4+ 6.276e-14 5.818e-14 -13.202 -13.235 -0.033 (0) - FeSO4+ 3.102e-15 2.879e-15 -14.508 -14.541 -0.032 (0) - Fe(SO4)2- 2.577e-18 2.389e-18 -17.589 -17.622 -0.033 (0) - FeHSO4+2 7.904e-22 5.838e-22 -21.102 -21.234 -0.132 (0) + SO4-2 5.437e-05 4.037e-05 -4.265 -4.394 -0.129 14.21 + CaSO4 2.918e-06 2.921e-06 -5.535 -5.534 0.001 6.78 + NaSO4- 1.147e-06 1.066e-06 -5.940 -5.972 -0.032 -20.64 + MgSO4 9.519e-07 9.542e-07 -6.021 -6.020 0.001 -14.55 + AmmHSO4- 1.302e-07 1.210e-07 -6.886 -6.917 -0.032 -19.04 + FeSO4 1.242e-07 1.243e-07 -6.906 -6.905 0.001 39.09 + KSO4- 4.708e-08 4.384e-08 -7.327 -7.358 -0.031 12.38 + MnSO4 8.978e-09 8.989e-09 -8.047 -8.046 0.001 31.04 + Mg(SO4)2-2 2.269e-10 1.707e-10 -9.644 -9.768 -0.124 0.41 + HSO4- 2.254e-10 2.090e-10 -9.647 -9.680 -0.033 38.91 + CaHSO4+ 1.243e-12 1.152e-12 -11.906 -11.939 -0.033 (0) + FeHSO4+ 6.279e-14 5.822e-14 -13.202 -13.235 -0.033 (0) + FeSO4+ 3.103e-15 2.881e-15 -14.508 -14.540 -0.032 (0) + Fe(SO4)2- 2.579e-18 2.391e-18 -17.589 -17.621 -0.033 (0) + FeHSO4+2 7.906e-22 5.842e-22 -21.102 -21.233 -0.131 (0) Si 2.166e-04 H4SiO4 2.164e-04 2.166e-04 -3.665 -3.664 0.001 53.68 - H3SiO4- 2.661e-07 2.466e-07 -6.575 -6.608 -0.033 27.41 + H3SiO4- 2.660e-07 2.466e-07 -6.575 -6.608 -0.033 27.41 H2SiO4-2 1.060e-13 7.892e-14 -12.975 -13.103 -0.128 (0) - SiF6-2 2.766e-30 2.054e-30 -29.558 -29.687 -0.129 41.30 + SiF6-2 2.766e-30 2.055e-30 -29.558 -29.687 -0.129 41.30 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(283 K, 1 atm) - Amm(g) -8.16 -6.03 2.13 Amm + Amm(g) -8.19 -6.05 2.13 Amm Anhydrite -3.61 -7.73 -4.12 CaSO4 Aragonite -1.03 -9.28 -8.25 CaCO3 Arcanite -10.54 -12.65 -2.11 K2SO4 @@ -7927,7 +7927,7 @@ Si 2.166e-04 SiO2(a) -0.82 -3.66 -2.84 SiO2 Sylvite -7.83 -7.01 0.82 KCl Talc -6.65 16.56 23.21 Mg3Si4O10(OH)2 - Thenardite -9.61 -9.84 -0.23 Na2SO4 + Thenardite -9.61 -9.83 -0.23 Na2SO4 Vivianite 2.48 -33.52 -36.00 Fe3(PO4)2:8H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -7944,7 +7944,7 @@ Initial solution 30. Elements Molality Moles Alkalinity 1.560e-03 1.560e-03 - Amm 1.390e-04 1.390e-04 + Amm 1.312e-04 1.312e-04 Ca 4.417e-04 4.417e-04 Cl 9.462e-04 9.462e-04 F 1.261e-05 1.261e-05 @@ -7968,13 +7968,13 @@ Initial solution 30. Volume (L) = 1.00034 Viscosity (mPa s) = 1.31556 Activity of water = 1.000 - Ionic strength (mol/kgw) = 3.291e-03 + Ionic strength (mol/kgw) = 3.287e-03 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 1.840e-03 Total CO2 (mol/kg) = 1.840e-03 Temperature (°C) = 9.80 - Electrical balance (eq) = -1.347e-04 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -2.56 + Electrical balance (eq) = -1.425e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -2.71 Iterations = 10 (316 overall) Total H = 1.110146e+02 Total O = 5.551240e+01 @@ -7993,121 +7993,121 @@ Initial solution 30. H+ 7.489e-08 7.079e-08 -7.126 -7.150 -0.024 0.00 OH- 4.341e-08 4.082e-08 -7.362 -7.389 -0.027 -5.01 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.02 -Amm 1.390e-04 - AmmH+ 1.386e-04 1.302e-04 -3.858 -3.886 -0.027 17.05 - Amm 3.370e-07 3.372e-07 -6.472 -6.472 0.000 23.49 - AmmHSO4- 6.116e-08 5.765e-08 -7.214 -7.239 -0.026 -20.55 +Amm 1.312e-04 + AmmH+ 1.308e-04 1.229e-04 -3.883 -3.911 -0.027 17.05 + Amm 3.181e-07 3.184e-07 -6.497 -6.497 0.000 23.49 + AmmHSO4- 5.776e-08 5.444e-08 -7.238 -7.264 -0.026 -20.55 C(4) 1.840e-03 HCO3- 1.534e-03 1.445e-03 -2.814 -2.840 -0.026 22.85 - CO2 2.984e-04 2.986e-04 -3.525 -3.525 0.000 33.65 - FeHCO3+ 2.318e-06 2.180e-06 -5.635 -5.661 -0.027 (0) - MgHCO3+ 1.721e-06 1.619e-06 -5.764 -5.791 -0.027 4.91 - CaHCO3+ 1.002e-06 9.442e-07 -5.999 -6.025 -0.026 121.90 - NaHCO3 8.790e-07 8.803e-07 -6.056 -6.055 0.001 31.86 - CO3-2 8.377e-07 6.597e-07 -6.077 -6.181 -0.104 -6.21 - CaCO3 3.088e-07 3.090e-07 -6.510 -6.510 0.000 -14.66 - FeCO3 2.387e-07 2.388e-07 -6.622 -6.622 0.000 (0) + CO2 2.985e-04 2.986e-04 -3.525 -3.525 0.000 33.65 + FeHCO3+ 2.318e-06 2.181e-06 -5.635 -5.661 -0.026 (0) + MgHCO3+ 1.722e-06 1.620e-06 -5.764 -5.791 -0.027 4.91 + CaHCO3+ 1.002e-06 9.443e-07 -5.999 -6.025 -0.026 121.90 + NaHCO3 8.791e-07 8.804e-07 -6.056 -6.055 0.001 31.86 + CO3-2 8.376e-07 6.597e-07 -6.077 -6.181 -0.104 -6.21 + CaCO3 3.089e-07 3.091e-07 -6.510 -6.510 0.000 -14.66 + FeCO3 2.387e-07 2.389e-07 -6.622 -6.622 0.000 (0) MnHCO3+ 1.416e-07 1.333e-07 -6.849 -6.875 -0.026 (0) - MnCO3 5.421e-08 5.425e-08 -7.266 -7.266 0.000 (0) - MgCO3 4.977e-08 4.980e-08 -7.303 -7.303 0.000 -17.07 + MnCO3 5.422e-08 5.426e-08 -7.266 -7.266 0.000 (0) + MgCO3 4.977e-08 4.981e-08 -7.303 -7.303 0.000 -17.07 KHCO3 3.681e-08 3.681e-08 -7.434 -7.434 0.000 40.92 - (CO2)2 9.453e-10 9.460e-10 -9.024 -9.024 0.000 67.30 + (CO2)2 9.454e-10 9.461e-10 -9.024 -9.024 0.000 67.30 Ca 4.417e-04 - Ca+2 4.360e-04 3.432e-04 -3.361 -3.464 -0.104 -18.37 - CaSO4 2.772e-06 2.774e-06 -5.557 -5.557 0.000 6.77 + Ca+2 4.360e-04 3.433e-04 -3.361 -3.464 -0.104 -18.37 + CaSO4 2.772e-06 2.775e-06 -5.557 -5.557 0.000 6.77 CaHPO4 1.493e-06 1.494e-06 -5.826 -5.826 0.000 (0) - CaHCO3+ 1.002e-06 9.442e-07 -5.999 -6.025 -0.026 121.90 - CaCO3 3.088e-07 3.090e-07 -6.510 -6.510 0.000 -14.66 - CaH2PO4+ 9.147e-08 8.616e-08 -7.039 -7.065 -0.026 (0) - CaPO4- 3.918e-08 3.691e-08 -7.407 -7.433 -0.026 (0) - CaOH+ 8.552e-10 8.045e-10 -9.068 -9.094 -0.027 (0) - CaHSO4+ 1.135e-12 1.068e-12 -11.945 -11.971 -0.027 (0) + CaHCO3+ 1.002e-06 9.443e-07 -5.999 -6.025 -0.026 121.90 + CaCO3 3.089e-07 3.091e-07 -6.510 -6.510 0.000 -14.66 + CaH2PO4+ 9.148e-08 8.618e-08 -7.039 -7.065 -0.026 (0) + CaPO4- 3.919e-08 3.692e-08 -7.407 -7.433 -0.026 (0) + CaOH+ 8.553e-10 8.046e-10 -9.068 -9.094 -0.026 (0) + CaHSO4+ 1.135e-12 1.068e-12 -11.945 -11.971 -0.026 (0) Cl 9.462e-04 Cl- 9.462e-04 8.898e-04 -3.024 -3.051 -0.027 17.38 - FeCl+ 1.971e-08 1.854e-08 -7.705 -7.732 -0.027 (0) - MnCl+ 3.985e-09 3.753e-09 -8.400 -8.426 -0.026 -8.21 + FeCl+ 1.971e-08 1.854e-08 -7.705 -7.732 -0.026 (0) + MnCl+ 3.986e-09 3.753e-09 -8.399 -8.426 -0.026 -8.21 HCl 2.377e-11 2.385e-11 -10.624 -10.623 0.001 (0) MnCl2 1.457e-12 1.458e-12 -11.837 -11.836 0.000 109.64 - MnCl3- 3.794e-16 3.572e-16 -15.421 -15.447 -0.026 43.89 - FeCl+2 1.233e-16 9.692e-17 -15.909 -16.014 -0.104 (0) - FeCl2+ 6.797e-19 6.400e-19 -18.168 -18.194 -0.026 (0) - FeCl3 5.691e-23 5.695e-23 -22.245 -22.244 0.000 (0) + MnCl3- 3.794e-16 3.573e-16 -15.421 -15.447 -0.026 43.89 + FeCl+2 1.233e-16 9.693e-17 -15.909 -16.014 -0.104 (0) + FeCl2+ 6.798e-19 6.401e-19 -18.168 -18.194 -0.026 (0) + FeCl3 5.692e-23 5.696e-23 -22.245 -22.244 0.000 (0) F 1.261e-05 F- 1.254e-05 1.179e-05 -4.902 -4.929 -0.027 -1.67 - MgF+ 6.185e-08 5.821e-08 -7.209 -7.235 -0.026 -10.60 - NaF 7.474e-09 7.480e-09 -8.126 -8.126 0.000 6.54 - FeF+ 1.891e-09 1.779e-09 -8.723 -8.750 -0.027 (0) - HF 9.598e-10 9.605e-10 -9.018 -9.018 0.000 11.62 - MnF+ 8.965e-11 8.442e-11 -10.047 -10.074 -0.026 (0) - FeF+2 1.115e-13 8.764e-14 -12.953 -13.057 -0.104 (0) - HF2- 3.982e-14 3.746e-14 -13.400 -13.426 -0.027 21.09 - FeF2+ 3.610e-14 3.399e-14 -13.443 -13.469 -0.026 (0) - FeF3 6.009e-16 6.013e-16 -15.221 -15.221 0.000 (0) - SiF6-2 6.676e-32 5.249e-32 -31.176 -31.280 -0.104 41.23 + MgF+ 6.186e-08 5.822e-08 -7.209 -7.235 -0.026 -10.60 + NaF 7.475e-09 7.481e-09 -8.126 -8.126 0.000 6.54 + FeF+ 1.891e-09 1.779e-09 -8.723 -8.750 -0.026 (0) + HF 9.598e-10 9.605e-10 -9.018 -9.017 0.000 11.62 + MnF+ 8.966e-11 8.443e-11 -10.047 -10.073 -0.026 (0) + FeF+2 1.115e-13 8.765e-14 -12.953 -13.057 -0.104 (0) + HF2- 3.982e-14 3.747e-14 -13.400 -13.426 -0.026 21.09 + FeF2+ 3.610e-14 3.400e-14 -13.442 -13.469 -0.026 (0) + FeF3 6.010e-16 6.015e-16 -15.221 -15.221 0.000 (0) + SiF6-2 6.676e-32 5.250e-32 -31.175 -31.280 -0.104 41.23 Fe(2) 2.257e-05 Fe+2 1.912e-05 1.509e-05 -4.719 -4.821 -0.103 -23.27 - FeHCO3+ 2.318e-06 2.180e-06 -5.635 -5.661 -0.027 (0) - FeHPO4 6.428e-07 6.433e-07 -6.192 -6.192 0.000 (0) - FeCO3 2.387e-07 2.388e-07 -6.622 -6.622 0.000 (0) + FeHCO3+ 2.318e-06 2.181e-06 -5.635 -5.661 -0.026 (0) + FeHPO4 6.429e-07 6.434e-07 -6.192 -6.192 0.000 (0) + FeCO3 2.387e-07 2.389e-07 -6.622 -6.622 0.000 (0) FeH2PO4+ 1.072e-07 1.010e-07 -6.970 -6.996 -0.026 (0) - FeSO4 1.025e-07 1.026e-07 -6.989 -6.989 0.000 39.26 + FeSO4 1.026e-07 1.027e-07 -6.989 -6.989 0.000 39.26 FeOH+ 2.163e-08 2.037e-08 -7.665 -7.691 -0.026 (0) - FeCl+ 1.971e-08 1.854e-08 -7.705 -7.732 -0.027 (0) - FeF+ 1.891e-09 1.779e-09 -8.723 -8.750 -0.027 (0) - Fe(OH)2 6.076e-13 6.080e-13 -12.216 -12.216 0.000 (0) - FeHSO4+ 4.992e-14 4.696e-14 -13.302 -13.328 -0.027 (0) - Fe(OH)3- 2.895e-16 2.726e-16 -15.538 -15.564 -0.026 (0) + FeCl+ 1.971e-08 1.854e-08 -7.705 -7.732 -0.026 (0) + FeF+ 1.891e-09 1.779e-09 -8.723 -8.750 -0.026 (0) + Fe(OH)2 6.076e-13 6.081e-13 -12.216 -12.216 0.000 (0) + FeHSO4+ 4.993e-14 4.697e-14 -13.302 -13.328 -0.026 (0) + Fe(OH)3- 2.895e-16 2.727e-16 -15.538 -15.564 -0.026 (0) Fe(3) 1.070e-06 - Fe(OH)2+ 5.756e-07 5.423e-07 -6.240 -6.266 -0.026 (0) - Fe(OH)3 4.905e-07 4.909e-07 -6.309 -6.309 0.000 (0) + Fe(OH)2+ 5.757e-07 5.423e-07 -6.240 -6.266 -0.026 (0) + Fe(OH)3 4.906e-07 4.909e-07 -6.309 -6.309 0.000 (0) Fe(OH)4- 3.526e-09 3.322e-09 -8.453 -8.479 -0.026 (0) - FeOH+2 2.707e-10 2.128e-10 -9.567 -9.672 -0.104 (0) - FeF+2 1.115e-13 8.764e-14 -12.953 -13.057 -0.104 (0) - FeF2+ 3.610e-14 3.399e-14 -13.443 -13.469 -0.026 (0) + FeOH+2 2.707e-10 2.129e-10 -9.567 -9.672 -0.104 (0) + FeF+2 1.115e-13 8.765e-14 -12.953 -13.057 -0.104 (0) + FeF2+ 3.610e-14 3.400e-14 -13.442 -13.469 -0.026 (0) FeH2PO4+2 2.735e-14 2.154e-14 -13.563 -13.667 -0.104 (0) - FeHPO4+ 1.088e-14 1.024e-14 -13.963 -13.990 -0.026 (0) - Fe+3 9.944e-15 5.993e-15 -14.002 -14.222 -0.220 (0) - FeSO4+ 2.509e-15 2.362e-15 -14.601 -14.627 -0.026 (0) - FeF3 6.009e-16 6.013e-16 -15.221 -15.221 0.000 (0) - FeCl+2 1.233e-16 9.692e-17 -15.909 -16.014 -0.104 (0) - Fe2(OH)2+4 6.278e-18 2.364e-18 -17.202 -17.626 -0.424 (0) - Fe(SO4)2- 2.644e-18 2.488e-18 -17.578 -17.604 -0.027 (0) - FeCl2+ 6.797e-19 6.400e-19 -18.168 -18.194 -0.026 (0) - Fe3(OH)4+5 5.401e-21 1.174e-21 -20.268 -20.930 -0.663 (0) - FeHSO4+2 5.979e-22 4.684e-22 -21.223 -21.329 -0.106 (0) - FeCl3 5.691e-23 5.695e-23 -22.245 -22.244 0.000 (0) + FeHPO4+ 1.088e-14 1.025e-14 -13.963 -13.989 -0.026 (0) + Fe+3 9.942e-15 5.993e-15 -14.003 -14.222 -0.220 (0) + FeSO4+ 2.509e-15 2.363e-15 -14.600 -14.627 -0.026 (0) + FeF3 6.010e-16 6.015e-16 -15.221 -15.221 0.000 (0) + FeCl+2 1.233e-16 9.693e-17 -15.909 -16.014 -0.104 (0) + Fe2(OH)2+4 6.275e-18 2.364e-18 -17.202 -17.626 -0.424 (0) + Fe(SO4)2- 2.645e-18 2.489e-18 -17.578 -17.604 -0.026 (0) + FeCl2+ 6.798e-19 6.401e-19 -18.168 -18.194 -0.026 (0) + Fe3(OH)4+5 5.398e-21 1.174e-21 -20.268 -20.930 -0.662 (0) + FeHSO4+2 5.980e-22 4.685e-22 -21.223 -21.329 -0.106 (0) + FeCl3 5.692e-23 5.696e-23 -22.245 -22.244 0.000 (0) H(0) 8.317e-26 H2 4.158e-26 4.162e-26 -25.381 -25.381 0.000 28.63 K 7.878e-05 K+ 7.869e-05 7.399e-05 -4.104 -4.131 -0.027 8.40 - KSO4- 5.892e-08 5.559e-08 -7.230 -7.255 -0.025 12.35 + KSO4- 5.893e-08 5.560e-08 -7.230 -7.255 -0.025 12.35 KHCO3 3.681e-08 3.681e-08 -7.434 -7.434 0.000 40.92 KHPO4- 1.640e-09 1.545e-09 -8.785 -8.811 -0.026 39.45 Mg 1.300e-04 - Mg+2 1.266e-04 9.992e-05 -3.897 -4.000 -0.103 -21.16 - MgHCO3+ 1.721e-06 1.619e-06 -5.764 -5.791 -0.027 4.91 - MgSO4 9.029e-07 9.042e-07 -6.044 -6.044 0.001 -14.61 - MgHPO4 5.875e-07 5.879e-07 -6.231 -6.231 0.000 (0) - MgF+ 6.185e-08 5.821e-08 -7.209 -7.235 -0.026 -10.60 - MgCO3 4.977e-08 4.980e-08 -7.303 -7.303 0.000 -17.07 - MgH2PO4+ 3.391e-08 3.194e-08 -7.470 -7.496 -0.026 (0) - MgPO4- 1.539e-08 1.449e-08 -7.813 -7.839 -0.026 (0) - MgOH+ 1.279e-09 1.206e-09 -8.893 -8.919 -0.025 (0) - Mg(SO4)2-2 2.595e-10 2.058e-10 -9.586 -9.687 -0.101 -1.95 + Mg+2 1.266e-04 9.993e-05 -3.897 -4.000 -0.103 -21.16 + MgHCO3+ 1.722e-06 1.620e-06 -5.764 -5.791 -0.027 4.91 + MgSO4 9.031e-07 9.045e-07 -6.044 -6.044 0.001 -14.61 + MgHPO4 5.876e-07 5.880e-07 -6.231 -6.231 0.000 (0) + MgF+ 6.186e-08 5.822e-08 -7.209 -7.235 -0.026 -10.60 + MgCO3 4.977e-08 4.981e-08 -7.303 -7.303 0.000 -17.07 + MgH2PO4+ 3.391e-08 3.195e-08 -7.470 -7.496 -0.026 (0) + MgPO4- 1.539e-08 1.450e-08 -7.813 -7.839 -0.026 (0) + MgOH+ 1.279e-09 1.206e-09 -8.893 -8.918 -0.025 (0) + Mg(SO4)2-2 2.596e-10 2.059e-10 -9.586 -9.686 -0.101 -1.95 Mn(2) 1.518e-06 Mn+2 1.311e-06 1.035e-06 -5.882 -5.985 -0.103 -20.96 MnHCO3+ 1.416e-07 1.333e-07 -6.849 -6.875 -0.026 (0) - MnCO3 5.421e-08 5.425e-08 -7.266 -7.266 0.000 (0) - MnSO4 6.946e-09 6.951e-09 -8.158 -8.158 0.000 31.11 - MnCl+ 3.985e-09 3.753e-09 -8.400 -8.426 -0.026 -8.21 + MnCO3 5.422e-08 5.426e-08 -7.266 -7.266 0.000 (0) + MnSO4 6.947e-09 6.953e-09 -8.158 -8.158 0.000 31.11 + MnCl+ 3.986e-09 3.753e-09 -8.399 -8.426 -0.026 -8.21 MnOH+ 1.082e-10 1.019e-10 -9.966 -9.992 -0.026 (0) - MnF+ 8.965e-11 8.442e-11 -10.047 -10.074 -0.026 (0) + MnF+ 8.966e-11 8.443e-11 -10.047 -10.073 -0.026 (0) MnCl2 1.457e-12 1.458e-12 -11.837 -11.836 0.000 109.64 Mn(NO3)2 3.034e-15 3.036e-15 -14.518 -14.518 0.000 46.08 - MnCl3- 3.794e-16 3.572e-16 -15.421 -15.447 -0.026 43.89 - Mn(OH)3- 4.910e-20 4.623e-20 -19.309 -19.335 -0.026 (0) + MnCl3- 3.794e-16 3.573e-16 -15.421 -15.447 -0.026 43.89 + Mn(OH)3- 4.910e-20 4.624e-20 -19.309 -19.335 -0.026 (0) Mn(3) 5.118e-29 - Mn+3 5.118e-29 3.084e-29 -28.291 -28.511 -0.220 (0) + Mn+3 5.118e-29 3.085e-29 -28.291 -28.511 -0.220 (0) N(3) 6.044e-07 NO2- 6.044e-07 5.679e-07 -6.219 -6.246 -0.027 23.89 N(5) 2.837e-05 @@ -8115,61 +8115,61 @@ N(5) 2.837e-05 Mn(NO3)2 3.034e-15 3.036e-15 -14.518 -14.518 0.000 46.08 Na 1.173e-03 Na+ 1.172e-03 1.103e-03 -2.931 -2.957 -0.026 -2.47 - NaHCO3 8.790e-07 8.803e-07 -6.056 -6.055 0.001 31.86 - NaSO4- 8.308e-07 7.828e-07 -6.080 -6.106 -0.026 -21.97 - NaHPO4- 2.444e-08 2.302e-08 -7.612 -7.638 -0.026 34.05 - NaF 7.474e-09 7.480e-09 -8.126 -8.126 0.000 6.54 - NaOH 4.498e-21 4.501e-21 -20.347 -20.347 0.000 (0) + NaHCO3 8.791e-07 8.804e-07 -6.056 -6.055 0.001 31.86 + NaSO4- 8.310e-07 7.829e-07 -6.080 -6.106 -0.026 -21.98 + NaHPO4- 2.444e-08 2.303e-08 -7.612 -7.638 -0.026 34.05 + NaF 7.475e-09 7.481e-09 -8.126 -8.126 0.000 6.54 + NaOH 4.498e-21 4.502e-21 -20.347 -20.347 0.000 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -46.788 -46.788 0.000 28.92 P 3.083e-05 - H2PO4- 1.418e-05 1.335e-05 -4.848 -4.874 -0.026 33.55 + H2PO4- 1.418e-05 1.336e-05 -4.848 -4.874 -0.026 33.55 HPO4-2 1.362e-05 1.071e-05 -4.866 -4.970 -0.104 7.09 CaHPO4 1.493e-06 1.494e-06 -5.826 -5.826 0.000 (0) - FeHPO4 6.428e-07 6.433e-07 -6.192 -6.192 0.000 (0) - MgHPO4 5.875e-07 5.879e-07 -6.231 -6.231 0.000 (0) + FeHPO4 6.429e-07 6.434e-07 -6.192 -6.192 0.000 (0) + MgHPO4 5.876e-07 5.880e-07 -6.231 -6.231 0.000 (0) FeH2PO4+ 1.072e-07 1.010e-07 -6.970 -6.996 -0.026 (0) - CaH2PO4+ 9.147e-08 8.616e-08 -7.039 -7.065 -0.026 (0) - CaPO4- 3.918e-08 3.691e-08 -7.407 -7.433 -0.026 (0) - MgH2PO4+ 3.391e-08 3.194e-08 -7.470 -7.496 -0.026 (0) - NaHPO4- 2.444e-08 2.302e-08 -7.612 -7.638 -0.026 34.05 - MgPO4- 1.539e-08 1.449e-08 -7.813 -7.839 -0.026 (0) + CaH2PO4+ 9.148e-08 8.618e-08 -7.039 -7.065 -0.026 (0) + CaPO4- 3.919e-08 3.692e-08 -7.407 -7.433 -0.026 (0) + MgH2PO4+ 3.391e-08 3.195e-08 -7.470 -7.496 -0.026 (0) + NaHPO4- 2.444e-08 2.303e-08 -7.612 -7.638 -0.026 34.05 + MgPO4- 1.539e-08 1.450e-08 -7.813 -7.839 -0.026 (0) KHPO4- 1.640e-09 1.545e-09 -8.785 -8.811 -0.026 39.45 H3PO4 1.149e-10 1.150e-10 -9.940 -9.939 0.000 46.36 - PO4-3 8.585e-11 4.950e-11 -10.066 -10.305 -0.239 -21.87 + PO4-3 8.583e-11 4.951e-11 -10.066 -10.305 -0.239 -21.87 FeH2PO4+2 2.735e-14 2.154e-14 -13.563 -13.667 -0.104 (0) - FeHPO4+ 1.088e-14 1.024e-14 -13.963 -13.990 -0.026 (0) + FeHPO4+ 1.088e-14 1.025e-14 -13.963 -13.989 -0.026 (0) S(6) 6.993e-05 SO4-2 6.520e-05 5.125e-05 -4.186 -4.290 -0.105 13.68 - CaSO4 2.772e-06 2.774e-06 -5.557 -5.557 0.000 6.77 - MgSO4 9.029e-07 9.042e-07 -6.044 -6.044 0.001 -14.61 - NaSO4- 8.308e-07 7.828e-07 -6.080 -6.106 -0.026 -21.97 - FeSO4 1.025e-07 1.026e-07 -6.989 -6.989 0.000 39.26 - AmmHSO4- 6.116e-08 5.765e-08 -7.214 -7.239 -0.026 -20.55 - KSO4- 5.892e-08 5.559e-08 -7.230 -7.255 -0.025 12.35 - MnSO4 6.946e-09 6.951e-09 -8.158 -8.158 0.000 31.11 - HSO4- 2.751e-10 2.588e-10 -9.561 -9.587 -0.027 38.89 - Mg(SO4)2-2 2.595e-10 2.058e-10 -9.586 -9.687 -0.101 -1.95 - CaHSO4+ 1.135e-12 1.068e-12 -11.945 -11.971 -0.027 (0) - FeHSO4+ 4.992e-14 4.696e-14 -13.302 -13.328 -0.027 (0) - FeSO4+ 2.509e-15 2.362e-15 -14.601 -14.627 -0.026 (0) - Fe(SO4)2- 2.644e-18 2.488e-18 -17.578 -17.604 -0.027 (0) - FeHSO4+2 5.979e-22 4.684e-22 -21.223 -21.329 -0.106 (0) + CaSO4 2.772e-06 2.775e-06 -5.557 -5.557 0.000 6.77 + MgSO4 9.031e-07 9.045e-07 -6.044 -6.044 0.001 -14.61 + NaSO4- 8.310e-07 7.829e-07 -6.080 -6.106 -0.026 -21.98 + FeSO4 1.026e-07 1.027e-07 -6.989 -6.989 0.000 39.26 + KSO4- 5.893e-08 5.560e-08 -7.230 -7.255 -0.025 12.35 + AmmHSO4- 5.776e-08 5.444e-08 -7.238 -7.264 -0.026 -20.55 + MnSO4 6.947e-09 6.953e-09 -8.158 -8.158 0.000 31.11 + HSO4- 2.751e-10 2.588e-10 -9.560 -9.587 -0.026 38.89 + Mg(SO4)2-2 2.596e-10 2.059e-10 -9.586 -9.686 -0.101 -1.95 + CaHSO4+ 1.135e-12 1.068e-12 -11.945 -11.971 -0.026 (0) + FeHSO4+ 4.993e-14 4.697e-14 -13.302 -13.328 -0.026 (0) + FeSO4+ 2.509e-15 2.363e-15 -14.600 -14.627 -0.026 (0) + Fe(SO4)2- 2.645e-18 2.489e-18 -17.578 -17.604 -0.026 (0) + FeHSO4+2 5.980e-22 4.685e-22 -21.223 -21.329 -0.106 (0) Si 1.179e-04 H4SiO4 1.178e-04 1.179e-04 -3.929 -3.929 0.000 53.69 H3SiO4- 1.453e-07 1.367e-07 -6.838 -6.864 -0.027 27.40 - H2SiO4-2 5.641e-14 4.442e-14 -13.249 -13.352 -0.104 (0) - SiF6-2 6.676e-32 5.249e-32 -31.176 -31.280 -0.104 41.23 + H2SiO4-2 5.640e-14 4.442e-14 -13.249 -13.352 -0.104 (0) + SiF6-2 6.676e-32 5.250e-32 -31.175 -31.280 -0.104 41.23 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(282 K, 1 atm) - Amm(g) -8.61 -6.47 2.13 Amm + Amm(g) -8.63 -6.50 2.13 Amm Anhydrite -3.63 -7.75 -4.12 CaSO4 - Aragonite -1.39 -9.65 -8.25 CaCO3 + Aragonite -1.39 -9.64 -8.25 CaCO3 Arcanite -10.44 -12.55 -2.11 K2SO4 - Calcite -1.24 -9.65 -8.40 CaCO3 + Calcite -1.24 -9.64 -8.40 CaCO3 Chalcedony -0.19 -3.93 -3.74 SiO2 Chrysotile -11.14 23.04 34.18 Mg3Si2O5(OH)4 CO2(g) -2.26 -3.52 -1.27 CO2 @@ -8188,12 +8188,12 @@ Si 1.179e-04 Hydroxyapatite -1.64 -3.63 -2.00 Ca5(PO4)3OH Jarosite-K -4.50 -12.48 -7.98 KFe3(SO4)2(OH)6 Kieserite -6.97 -8.29 -1.32 MgSO4:H2O - Manganite -5.88 19.46 25.34 MnOOH + Manganite -5.87 19.47 25.34 MnOOH Melanterite -6.70 -9.11 -2.41 FeSO4:7H2O Mirabilite -8.23 -10.21 -1.98 Na2SO4:10H2O O2(g) -44.02 -46.79 -2.76 O2 - Pyrochroite -6.89 8.31 15.20 Mn(OH)2 - Pyrolusite -13.33 30.61 43.94 MnO2:H2O + Pyrochroite -6.88 8.32 15.20 Mn(OH)2 + Pyrolusite -13.33 30.62 43.94 MnO2:H2O Quartz 0.29 -3.93 -4.22 SiO2 Rhodochrosite -1.09 -12.17 -11.07 MnCO3 Sepiolite -7.37 8.81 16.18 Mg2Si3O7.5OH:3H2O @@ -8219,7 +8219,7 @@ Initial solution 31. Elements Molality Moles Alkalinity 2.301e-03 2.301e-03 - Amm 2.943e-07 2.943e-07 + Amm 2.778e-07 2.778e-07 Ca 3.744e-04 3.744e-04 Cl 1.318e-03 1.318e-03 F 3.176e-05 3.176e-05 @@ -8268,10 +8268,10 @@ Initial solution 31. OH- 6.181e-08 5.765e-08 -7.209 -7.239 -0.030 -5.00 H+ 5.337e-08 5.012e-08 -7.273 -7.300 -0.027 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.02 -Amm 2.943e-07 - AmmH+ 2.931e-07 2.730e-07 -6.533 -6.564 -0.031 17.06 - Amm 9.982e-10 9.992e-10 -9.001 -9.000 0.000 23.49 - AmmHSO4- 1.196e-10 1.119e-10 -9.922 -9.951 -0.029 -19.78 +Amm 2.778e-07 + AmmH+ 2.768e-07 2.578e-07 -6.558 -6.589 -0.031 17.06 + Amm 9.424e-10 9.433e-10 -9.026 -9.025 0.000 23.49 + AmmHSO4- 1.129e-10 1.056e-10 -9.947 -9.976 -0.029 -19.78 C(4) 2.553e-03 HCO3- 2.236e-03 2.091e-03 -2.650 -2.680 -0.029 22.86 CO2 3.058e-04 3.060e-04 -3.515 -3.514 0.000 33.65 @@ -8424,7 +8424,7 @@ S(6) 6.676e-05 MnSO4 5.172e-09 5.177e-09 -8.286 -8.286 0.000 31.11 Mg(SO4)2-2 2.295e-10 1.769e-10 -9.639 -9.752 -0.113 -0.65 HSO4- 1.816e-10 1.695e-10 -9.741 -9.771 -0.030 38.90 - AmmHSO4- 1.196e-10 1.119e-10 -9.922 -9.951 -0.029 -19.78 + AmmHSO4- 1.129e-10 1.056e-10 -9.947 -9.976 -0.029 -19.78 CaHSO4+ 6.113e-13 5.706e-13 -12.214 -12.244 -0.030 (0) FeHSO4+ 1.771e-14 1.653e-14 -13.752 -13.782 -0.030 (0) FeSO4+ 1.257e-15 1.174e-15 -14.901 -14.930 -0.029 (0) @@ -8440,7 +8440,7 @@ Si 1.938e-04 Phase SI** log IAP log K(282 K, 1 atm) - Amm(g) -11.13 -9.00 2.13 Amm + Amm(g) -11.16 -9.03 2.13 Amm Anhydrite -3.76 -7.88 -4.12 CaSO4 Aragonite -1.17 -9.42 -8.25 CaCO3 Arcanite -10.33 -12.44 -2.11 K2SO4 @@ -8494,7 +8494,7 @@ Initial solution 32. Elements Molality Moles Alkalinity 2.254e-03 2.254e-03 - Amm 3.289e-04 3.289e-04 + Amm 3.105e-04 3.105e-04 Ca 5.341e-04 5.341e-04 Cl 4.358e-04 4.358e-04 F 2.866e-05 2.866e-05 @@ -8518,13 +8518,13 @@ Initial solution 32. Volume (L) = 1.00026 Viscosity (mPa s) = 1.36272 Activity of water = 1.000 - Ionic strength (mol/kgw) = 3.528e-03 + Ionic strength (mol/kgw) = 3.519e-03 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 2.545e-03 Total CO2 (mol/kg) = 2.545e-03 Temperature (°C) = 8.60 - Electrical balance (eq) = -1.864e-04 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -3.34 + Electrical balance (eq) = -2.048e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -3.68 Iterations = 10 (336 overall) Total H = 1.110159e+02 Total O = 5.551495e+01 @@ -8541,181 +8541,181 @@ Initial solution 32. Species Molality Activity Molality Activity Gamma cm³/mol H+ 6.097e-08 5.754e-08 -7.215 -7.240 -0.025 0.00 - OH- 4.806e-08 4.509e-08 -7.318 -7.346 -0.028 -5.12 + OH- 4.805e-08 4.509e-08 -7.318 -7.346 -0.028 -5.12 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.02 -Amm 3.289e-04 - AmmH+ 3.279e-04 3.074e-04 -3.484 -3.512 -0.028 16.95 - Amm 8.903e-07 8.910e-07 -6.050 -6.050 0.000 23.38 - AmmHSO4- 9.486e-08 8.925e-08 -7.023 -7.049 -0.026 -21.59 +Amm 3.105e-04 + AmmH+ 3.096e-04 2.902e-04 -3.509 -3.537 -0.028 16.95 + Amm 8.406e-07 8.413e-07 -6.075 -6.075 0.000 23.38 + AmmHSO4- 8.959e-08 8.430e-08 -7.048 -7.074 -0.026 -21.59 C(4) 2.545e-03 HCO3- 2.178e-03 2.048e-03 -2.662 -2.689 -0.027 22.65 - CO2 3.535e-04 3.537e-04 -3.452 -3.451 0.000 33.58 - FeHCO3+ 5.534e-06 5.196e-06 -5.257 -5.284 -0.027 (0) - MgHCO3+ 1.641e-06 1.541e-06 -5.785 -5.812 -0.027 4.85 - CaHCO3+ 1.600e-06 1.505e-06 -5.796 -5.822 -0.026 121.82 - CO3-2 1.421e-06 1.111e-06 -5.848 -5.954 -0.107 -6.48 - NaHCO3 1.030e-06 1.032e-06 -5.987 -5.986 0.001 31.87 - FeCO3 6.754e-07 6.760e-07 -6.170 -6.170 0.000 (0) - CaCO3 6.154e-07 6.159e-07 -6.211 -6.210 0.000 -14.66 - MnHCO3+ 3.119e-07 2.931e-07 -6.506 -6.533 -0.027 (0) + CO2 3.536e-04 3.538e-04 -3.452 -3.451 0.000 33.58 + FeHCO3+ 5.535e-06 5.198e-06 -5.257 -5.284 -0.027 (0) + MgHCO3+ 1.642e-06 1.541e-06 -5.785 -5.812 -0.027 4.85 + CaHCO3+ 1.600e-06 1.506e-06 -5.796 -5.822 -0.026 121.82 + CO3-2 1.420e-06 1.111e-06 -5.848 -5.954 -0.107 -6.48 + NaHCO3 1.031e-06 1.032e-06 -5.987 -5.986 0.001 31.87 + FeCO3 6.756e-07 6.762e-07 -6.170 -6.170 0.000 (0) + CaCO3 6.156e-07 6.161e-07 -6.211 -6.210 0.000 -14.66 + MnHCO3+ 3.119e-07 2.932e-07 -6.506 -6.533 -0.027 (0) MnCO3 1.416e-07 1.417e-07 -6.849 -6.849 0.000 (0) - MgCO3 5.526e-08 5.530e-08 -7.258 -7.257 0.000 -17.07 - KHCO3 4.203e-08 4.203e-08 -7.376 -7.376 0.000 40.91 - (CO2)2 1.265e-09 1.266e-09 -8.898 -8.898 0.000 67.16 + MgCO3 5.528e-08 5.532e-08 -7.257 -7.257 0.000 -17.07 + KHCO3 4.204e-08 4.204e-08 -7.376 -7.376 0.000 40.91 + (CO2)2 1.265e-09 1.266e-09 -8.898 -8.897 0.000 67.16 Ca 5.341e-04 - Ca+2 5.233e-04 4.090e-04 -3.281 -3.388 -0.107 -18.41 - CaHPO4 5.885e-06 5.890e-06 -5.230 -5.230 0.000 (0) - CaSO4 2.214e-06 2.216e-06 -5.655 -5.654 0.000 6.70 - CaHCO3+ 1.600e-06 1.505e-06 -5.796 -5.822 -0.026 121.82 - CaCO3 6.154e-07 6.159e-07 -6.211 -6.210 0.000 -14.66 - CaH2PO4+ 2.957e-07 2.780e-07 -6.529 -6.556 -0.027 (0) - CaPO4- 1.857e-07 1.746e-07 -6.731 -6.758 -0.027 (0) - CaOH+ 1.256e-09 1.179e-09 -8.901 -8.928 -0.027 (0) - CaHSO4+ 7.295e-13 6.850e-13 -12.137 -12.164 -0.027 (0) + Ca+2 5.233e-04 4.091e-04 -3.281 -3.388 -0.107 -18.41 + CaHPO4 5.888e-06 5.892e-06 -5.230 -5.230 0.000 (0) + CaSO4 2.216e-06 2.217e-06 -5.654 -5.654 0.000 6.70 + CaHCO3+ 1.600e-06 1.506e-06 -5.796 -5.822 -0.026 121.82 + CaCO3 6.156e-07 6.161e-07 -6.211 -6.210 0.000 -14.66 + CaH2PO4+ 2.958e-07 2.781e-07 -6.529 -6.556 -0.027 (0) + CaPO4- 1.857e-07 1.747e-07 -6.731 -6.758 -0.027 (0) + CaOH+ 1.256e-09 1.180e-09 -8.901 -8.928 -0.027 (0) + CaHSO4+ 7.299e-13 6.854e-13 -12.137 -12.164 -0.027 (0) Cl 4.358e-04 - Cl- 4.358e-04 4.091e-04 -3.361 -3.388 -0.028 17.29 - FeCl+ 1.526e-08 1.433e-08 -7.817 -7.844 -0.027 (0) - MnCl+ 2.847e-09 2.676e-09 -8.546 -8.573 -0.027 -8.77 - HCl 8.947e-12 8.978e-12 -11.048 -11.047 0.002 (0) - MnCl2 4.775e-13 4.778e-13 -12.321 -12.321 0.000 112.09 - FeCl+2 8.548e-17 6.671e-17 -16.068 -16.176 -0.108 (0) - MnCl3- 5.728e-17 5.384e-17 -16.242 -16.269 -0.027 43.92 - FeCl2+ 2.248e-19 2.113e-19 -18.648 -18.675 -0.027 (0) - FeCl3 8.637e-24 8.644e-24 -23.064 -23.063 0.000 (0) + Cl- 4.358e-04 4.091e-04 -3.361 -3.388 -0.027 17.29 + FeCl+ 1.526e-08 1.433e-08 -7.816 -7.844 -0.027 (0) + MnCl+ 2.848e-09 2.677e-09 -8.545 -8.572 -0.027 -8.77 + HCl 8.948e-12 8.979e-12 -11.048 -11.047 0.001 (0) + MnCl2 4.776e-13 4.780e-13 -12.321 -12.321 0.000 112.09 + FeCl+2 8.547e-17 6.673e-17 -16.068 -16.176 -0.107 (0) + MnCl3- 5.730e-17 5.386e-17 -16.242 -16.269 -0.027 43.92 + FeCl2+ 2.249e-19 2.114e-19 -18.648 -18.675 -0.027 (0) + FeCl3 8.641e-24 8.648e-24 -23.063 -23.063 0.000 (0) F 2.866e-05 F- 2.854e-05 2.678e-05 -4.545 -4.572 -0.028 -1.72 - MgF+ 9.233e-08 8.673e-08 -7.035 -7.062 -0.027 -10.61 + MgF+ 9.235e-08 8.676e-08 -7.035 -7.062 -0.027 -10.61 NaF 1.459e-08 1.460e-08 -7.836 -7.836 0.000 6.46 - FeF+ 7.236e-09 6.795e-09 -8.140 -8.168 -0.027 (0) + FeF+ 7.237e-09 6.797e-09 -8.140 -8.168 -0.027 (0) HF 1.737e-09 1.739e-09 -8.760 -8.760 0.000 11.53 - MnF+ 3.165e-10 2.975e-10 -9.500 -9.526 -0.027 (0) - FeF+2 3.905e-13 3.048e-13 -12.408 -12.516 -0.108 (0) - FeF2+ 2.813e-13 2.644e-13 -12.551 -12.578 -0.027 (0) - HF2- 1.617e-13 1.519e-13 -12.791 -12.818 -0.027 20.98 - FeF3 1.057e-14 1.058e-14 -13.976 -13.976 0.000 (0) - SiF6-2 7.881e-30 6.151e-30 -29.103 -29.211 -0.108 41.07 + MnF+ 3.166e-10 2.976e-10 -9.499 -9.526 -0.027 (0) + FeF+2 3.905e-13 3.049e-13 -12.408 -12.516 -0.107 (0) + FeF2+ 2.813e-13 2.645e-13 -12.551 -12.578 -0.027 (0) + HF2- 1.618e-13 1.519e-13 -12.791 -12.818 -0.027 20.98 + FeF3 1.057e-14 1.058e-14 -13.976 -13.975 0.000 (0) + SiF6-2 7.882e-30 6.154e-30 -29.103 -29.211 -0.107 41.07 Fe(2) 4.292e-05 - Fe+2 3.237e-05 2.537e-05 -4.490 -4.596 -0.106 -23.39 - FeHCO3+ 5.534e-06 5.196e-06 -5.257 -5.284 -0.027 (0) - FeHPO4 3.666e-06 3.669e-06 -5.436 -5.435 0.000 (0) - FeCO3 6.754e-07 6.760e-07 -6.170 -6.170 0.000 (0) - FeH2PO4+ 5.018e-07 4.719e-07 -6.299 -6.326 -0.027 (0) - FeSO4 1.139e-07 1.140e-07 -6.943 -6.943 0.000 41.35 - FeOH+ 4.055e-08 3.812e-08 -7.392 -7.419 -0.027 (0) - FeCl+ 1.526e-08 1.433e-08 -7.817 -7.844 -0.027 (0) - FeF+ 7.236e-09 6.795e-09 -8.140 -8.168 -0.027 (0) + Fe+2 3.236e-05 2.538e-05 -4.490 -4.596 -0.106 -23.39 + FeHCO3+ 5.535e-06 5.198e-06 -5.257 -5.284 -0.027 (0) + FeHPO4 3.668e-06 3.670e-06 -5.436 -5.435 0.000 (0) + FeCO3 6.756e-07 6.762e-07 -6.170 -6.170 0.000 (0) + FeH2PO4+ 5.019e-07 4.720e-07 -6.299 -6.326 -0.027 (0) + FeSO4 1.140e-07 1.141e-07 -6.943 -6.943 0.000 41.35 + FeOH+ 4.056e-08 3.813e-08 -7.392 -7.419 -0.027 (0) + FeCl+ 1.526e-08 1.433e-08 -7.816 -7.844 -0.027 (0) + FeF+ 7.237e-09 6.797e-09 -8.140 -8.168 -0.027 (0) Fe(OH)2 1.245e-12 1.246e-12 -11.905 -11.904 0.000 (0) - FeHSO4+ 4.526e-14 4.250e-14 -13.344 -13.372 -0.027 (0) - Fe(OH)3- 7.217e-16 6.784e-16 -15.142 -15.169 -0.027 (0) + FeHSO4+ 4.528e-14 4.252e-14 -13.344 -13.371 -0.027 (0) + Fe(OH)3- 7.218e-16 6.785e-16 -15.142 -15.168 -0.027 (0) Fe(3) 2.391e-06 - Fe(OH)2+ 1.198e-06 1.126e-06 -5.922 -5.948 -0.027 (0) - Fe(OH)3 1.182e-06 1.183e-06 -5.927 -5.927 0.000 (0) - Fe(OH)4- 9.929e-09 9.336e-09 -8.003 -8.030 -0.027 (0) - FeOH+2 4.844e-10 3.781e-10 -9.315 -9.422 -0.108 (0) - FeF+2 3.905e-13 3.048e-13 -12.408 -12.516 -0.108 (0) - FeF2+ 2.813e-13 2.644e-13 -12.551 -12.578 -0.027 (0) - FeH2PO4+2 1.196e-13 9.350e-14 -12.922 -13.029 -0.107 (0) - FeHPO4+ 5.530e-14 5.198e-14 -13.257 -13.284 -0.027 (0) - Fe+3 1.576e-14 9.362e-15 -13.802 -14.029 -0.226 (0) - FeF3 1.057e-14 1.058e-14 -13.976 -13.976 0.000 (0) - FeSO4+ 2.581e-15 2.426e-15 -14.588 -14.615 -0.027 (0) - FeCl+2 8.548e-17 6.671e-17 -16.068 -16.176 -0.108 (0) - Fe2(OH)2+4 2.157e-17 7.882e-18 -16.666 -17.103 -0.437 (0) - Fe(SO4)2- 1.834e-18 1.722e-18 -17.737 -17.764 -0.027 (0) - FeCl2+ 2.248e-19 2.113e-19 -18.648 -18.675 -0.027 (0) - Fe3(OH)4+5 4.437e-20 9.200e-21 -19.353 -20.036 -0.683 (0) - FeHSO4+2 5.066e-22 3.939e-22 -21.295 -21.405 -0.109 (0) - FeCl3 8.637e-24 8.644e-24 -23.064 -23.063 0.000 (0) + Fe(OH)2+ 1.198e-06 1.127e-06 -5.922 -5.948 -0.027 (0) + Fe(OH)3 1.183e-06 1.184e-06 -5.927 -5.927 0.000 (0) + Fe(OH)4- 9.930e-09 9.338e-09 -8.003 -8.030 -0.027 (0) + FeOH+2 4.844e-10 3.782e-10 -9.315 -9.422 -0.107 (0) + FeF+2 3.905e-13 3.049e-13 -12.408 -12.516 -0.107 (0) + FeF2+ 2.813e-13 2.645e-13 -12.551 -12.578 -0.027 (0) + FeH2PO4+2 1.196e-13 9.353e-14 -12.922 -13.029 -0.107 (0) + FeHPO4+ 5.532e-14 5.200e-14 -13.257 -13.284 -0.027 (0) + Fe+3 1.575e-14 9.363e-15 -13.803 -14.029 -0.226 (0) + FeF3 1.057e-14 1.058e-14 -13.976 -13.975 0.000 (0) + FeSO4+ 2.583e-15 2.428e-15 -14.588 -14.615 -0.027 (0) + FeCl+2 8.547e-17 6.673e-17 -16.068 -16.176 -0.107 (0) + Fe2(OH)2+4 2.156e-17 7.885e-18 -16.666 -17.103 -0.437 (0) + Fe(SO4)2- 1.835e-18 1.723e-18 -17.736 -17.764 -0.027 (0) + FeCl2+ 2.249e-19 2.114e-19 -18.648 -18.675 -0.027 (0) + Fe3(OH)4+5 4.431e-20 9.205e-21 -19.354 -20.036 -0.682 (0) + FeHSO4+2 5.067e-22 3.941e-22 -21.295 -21.404 -0.109 (0) + FeCl3 8.641e-24 8.648e-24 -23.063 -23.063 0.000 (0) H(0) 5.568e-26 H2 2.784e-26 2.786e-26 -25.555 -25.555 0.000 28.63 K 6.497e-05 K+ 6.489e-05 6.090e-05 -4.188 -4.215 -0.028 8.34 - KHCO3 4.203e-08 4.203e-08 -7.376 -7.376 0.000 40.91 - KSO4- 3.288e-08 3.097e-08 -7.483 -7.509 -0.026 12.15 - KHPO4- 4.587e-09 4.314e-09 -8.338 -8.365 -0.027 39.58 + KHCO3 4.204e-08 4.204e-08 -7.376 -7.376 0.000 40.91 + KSO4- 3.289e-08 3.098e-08 -7.483 -7.509 -0.026 12.15 + KHPO4- 4.588e-09 4.315e-09 -8.338 -8.365 -0.027 39.58 Mg 8.928e-05 - Mg+2 8.568e-05 6.713e-05 -4.067 -4.173 -0.106 -21.10 - MgHCO3+ 1.641e-06 1.541e-06 -5.785 -5.812 -0.027 4.85 - MgHPO4 1.306e-06 1.307e-06 -5.884 -5.884 0.000 (0) - MgSO4 3.981e-07 3.988e-07 -6.400 -6.399 0.001 -15.31 - MgF+ 9.233e-08 8.673e-08 -7.035 -7.062 -0.027 -10.61 - MgH2PO4+ 6.181e-08 5.812e-08 -7.209 -7.236 -0.027 (0) - MgCO3 5.526e-08 5.530e-08 -7.258 -7.257 0.000 -17.07 - MgPO4- 4.111e-08 3.866e-08 -7.386 -7.413 -0.027 (0) - MgOH+ 9.386e-10 8.836e-10 -9.028 -9.054 -0.026 (0) - Mg(SO4)2-2 8.005e-11 6.303e-11 -10.097 -10.200 -0.104 -1.85 + Mg+2 8.568e-05 6.715e-05 -4.067 -4.173 -0.106 -21.10 + MgHCO3+ 1.642e-06 1.541e-06 -5.785 -5.812 -0.027 4.85 + MgHPO4 1.307e-06 1.308e-06 -5.884 -5.883 0.000 (0) + MgSO4 3.984e-07 3.990e-07 -6.400 -6.399 0.001 -15.31 + MgF+ 9.235e-08 8.676e-08 -7.035 -7.062 -0.027 -10.61 + MgH2PO4+ 6.183e-08 5.814e-08 -7.209 -7.236 -0.027 (0) + MgCO3 5.528e-08 5.532e-08 -7.257 -7.257 0.000 -17.07 + MgPO4- 4.113e-08 3.868e-08 -7.386 -7.413 -0.027 (0) + MgOH+ 9.388e-10 8.839e-10 -9.027 -9.054 -0.026 (0) + Mg(SO4)2-2 8.011e-11 6.309e-11 -10.096 -10.200 -0.104 -1.87 Mn(2) 2.513e-06 Mn+2 2.049e-06 1.606e-06 -5.689 -5.794 -0.106 -20.99 - MnHCO3+ 3.119e-07 2.931e-07 -6.506 -6.533 -0.027 (0) + MnHCO3+ 3.119e-07 2.932e-07 -6.506 -6.533 -0.027 (0) MnCO3 1.416e-07 1.417e-07 -6.849 -6.849 0.000 (0) - MnSO4 7.112e-09 7.118e-09 -8.148 -8.148 0.000 31.99 - MnCl+ 2.847e-09 2.676e-09 -8.546 -8.573 -0.027 -8.77 - MnF+ 3.165e-10 2.975e-10 -9.500 -9.526 -0.027 (0) - MnOH+ 1.854e-10 1.743e-10 -9.732 -9.759 -0.027 (0) - MnCl2 4.775e-13 4.778e-13 -12.321 -12.321 0.000 112.09 - Mn(NO3)2 1.507e-15 1.508e-15 -14.822 -14.822 0.000 46.59 - MnCl3- 5.728e-17 5.384e-17 -16.242 -16.269 -0.027 43.92 - Mn(OH)3- 1.421e-19 1.335e-19 -18.848 -18.874 -0.027 (0) -Mn(3) 6.624e-29 - Mn+3 6.624e-29 3.935e-29 -28.179 -28.405 -0.226 (0) + MnSO4 7.116e-09 7.122e-09 -8.148 -8.147 0.000 31.99 + MnCl+ 2.848e-09 2.677e-09 -8.545 -8.572 -0.027 -8.77 + MnF+ 3.166e-10 2.976e-10 -9.499 -9.526 -0.027 (0) + MnOH+ 1.855e-10 1.743e-10 -9.732 -9.759 -0.027 (0) + MnCl2 4.776e-13 4.780e-13 -12.321 -12.321 0.000 112.09 + Mn(NO3)2 1.508e-15 1.509e-15 -14.822 -14.821 0.000 46.59 + MnCl3- 5.730e-17 5.386e-17 -16.242 -16.269 -0.027 43.92 + Mn(OH)3- 1.421e-19 1.336e-19 -18.847 -18.874 -0.027 (0) +Mn(3) 6.622e-29 + Mn+3 6.622e-29 3.936e-29 -28.179 -28.405 -0.226 (0) N(3) 1.428e-06 NO2- 1.428e-06 1.340e-06 -5.845 -5.873 -0.028 23.77 N(5) 1.606e-05 - NO3- 1.606e-05 1.506e-05 -4.794 -4.822 -0.028 27.45 - Mn(NO3)2 1.507e-15 1.508e-15 -14.822 -14.822 0.000 46.59 + NO3- 1.606e-05 1.507e-05 -4.794 -4.822 -0.028 27.45 + Mn(NO3)2 1.508e-15 1.509e-15 -14.822 -14.821 0.000 46.59 Na 1.010e-03 - Na+ 1.008e-03 9.473e-04 -2.996 -3.024 -0.027 -2.57 - NaHCO3 1.030e-06 1.032e-06 -5.987 -5.986 0.001 31.87 - NaSO4- 4.762e-07 4.479e-07 -6.322 -6.349 -0.027 -22.17 - NaHPO4- 7.136e-08 6.710e-08 -7.147 -7.173 -0.027 34.10 + Na+ 1.008e-03 9.474e-04 -2.996 -3.023 -0.027 -2.57 + NaHCO3 1.031e-06 1.032e-06 -5.987 -5.986 0.001 31.87 + NaSO4- 4.764e-07 4.481e-07 -6.322 -6.349 -0.027 -22.18 + NaHPO4- 7.137e-08 6.711e-08 -7.146 -7.173 -0.027 34.10 NaF 1.459e-08 1.460e-08 -7.836 -7.836 0.000 6.46 - NaOH 4.268e-21 4.272e-21 -20.370 -20.369 0.000 (0) + NaOH 4.269e-21 4.272e-21 -20.370 -20.369 0.000 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -46.871 -46.871 0.000 28.77 P 9.803e-05 - HPO4-2 4.654e-05 3.633e-05 -4.332 -4.440 -0.108 7.10 - H2PO4- 3.946e-05 3.711e-05 -4.404 -4.431 -0.027 33.57 - CaHPO4 5.885e-06 5.890e-06 -5.230 -5.230 0.000 (0) - FeHPO4 3.666e-06 3.669e-06 -5.436 -5.435 0.000 (0) - MgHPO4 1.306e-06 1.307e-06 -5.884 -5.884 0.000 (0) - FeH2PO4+ 5.018e-07 4.719e-07 -6.299 -6.326 -0.027 (0) - CaH2PO4+ 2.957e-07 2.780e-07 -6.529 -6.556 -0.027 (0) - CaPO4- 1.857e-07 1.746e-07 -6.731 -6.758 -0.027 (0) - NaHPO4- 7.136e-08 6.710e-08 -7.147 -7.173 -0.027 34.10 - MgH2PO4+ 6.181e-08 5.812e-08 -7.209 -7.236 -0.027 (0) - MgPO4- 4.111e-08 3.866e-08 -7.386 -7.413 -0.027 (0) - KHPO4- 4.587e-09 4.314e-09 -8.338 -8.365 -0.027 39.58 - PO4-3 3.549e-10 2.012e-10 -9.450 -9.696 -0.247 -21.78 - H3PO4 2.554e-10 2.556e-10 -9.593 -9.592 0.000 46.25 - FeH2PO4+2 1.196e-13 9.350e-14 -12.922 -13.029 -0.107 (0) - FeHPO4+ 5.530e-14 5.198e-14 -13.257 -13.284 -0.027 (0) + HPO4-2 4.654e-05 3.633e-05 -4.332 -4.440 -0.107 7.10 + H2PO4- 3.947e-05 3.711e-05 -4.404 -4.430 -0.027 33.57 + CaHPO4 5.888e-06 5.892e-06 -5.230 -5.230 0.000 (0) + FeHPO4 3.668e-06 3.670e-06 -5.436 -5.435 0.000 (0) + MgHPO4 1.307e-06 1.308e-06 -5.884 -5.883 0.000 (0) + FeH2PO4+ 5.019e-07 4.720e-07 -6.299 -6.326 -0.027 (0) + CaH2PO4+ 2.958e-07 2.781e-07 -6.529 -6.556 -0.027 (0) + CaPO4- 1.857e-07 1.747e-07 -6.731 -6.758 -0.027 (0) + NaHPO4- 7.137e-08 6.711e-08 -7.146 -7.173 -0.027 34.10 + MgH2PO4+ 6.183e-08 5.814e-08 -7.209 -7.236 -0.027 (0) + MgPO4- 4.113e-08 3.868e-08 -7.386 -7.413 -0.027 (0) + KHPO4- 4.588e-09 4.315e-09 -8.338 -8.365 -0.027 39.58 + PO4-3 3.547e-10 2.012e-10 -9.450 -9.696 -0.246 -21.78 + H3PO4 2.555e-10 2.557e-10 -9.593 -9.592 0.000 46.25 + FeH2PO4+2 1.196e-13 9.353e-14 -12.922 -13.029 -0.107 (0) + FeHPO4+ 5.532e-14 5.200e-14 -13.257 -13.284 -0.027 (0) S(6) 4.782e-05 - SO4-2 4.448e-05 3.471e-05 -4.352 -4.460 -0.108 13.43 - CaSO4 2.214e-06 2.216e-06 -5.655 -5.654 0.000 6.70 - NaSO4- 4.762e-07 4.479e-07 -6.322 -6.349 -0.027 -22.17 - MgSO4 3.981e-07 3.988e-07 -6.400 -6.399 0.001 -15.31 - FeSO4 1.139e-07 1.140e-07 -6.943 -6.943 0.000 41.35 - AmmHSO4- 9.486e-08 8.925e-08 -7.023 -7.049 -0.026 -21.59 - KSO4- 3.288e-08 3.097e-08 -7.483 -7.509 -0.026 12.15 - MnSO4 7.112e-09 7.118e-09 -8.148 -8.148 0.000 31.99 - HSO4- 1.484e-10 1.393e-10 -9.829 -9.856 -0.027 38.74 - Mg(SO4)2-2 8.005e-11 6.303e-11 -10.097 -10.200 -0.104 -1.85 - CaHSO4+ 7.295e-13 6.850e-13 -12.137 -12.164 -0.027 (0) - FeHSO4+ 4.526e-14 4.250e-14 -13.344 -13.372 -0.027 (0) - FeSO4+ 2.581e-15 2.426e-15 -14.588 -14.615 -0.027 (0) - Fe(SO4)2- 1.834e-18 1.722e-18 -17.737 -17.764 -0.027 (0) - FeHSO4+2 5.066e-22 3.939e-22 -21.295 -21.405 -0.109 (0) + SO4-2 4.449e-05 3.472e-05 -4.352 -4.459 -0.108 13.43 + CaSO4 2.216e-06 2.217e-06 -5.654 -5.654 0.000 6.70 + NaSO4- 4.764e-07 4.481e-07 -6.322 -6.349 -0.027 -22.18 + MgSO4 3.984e-07 3.990e-07 -6.400 -6.399 0.001 -15.31 + FeSO4 1.140e-07 1.141e-07 -6.943 -6.943 0.000 41.35 + AmmHSO4- 8.959e-08 8.430e-08 -7.048 -7.074 -0.026 -21.59 + KSO4- 3.289e-08 3.098e-08 -7.483 -7.509 -0.026 12.15 + MnSO4 7.116e-09 7.122e-09 -8.148 -8.147 0.000 31.99 + HSO4- 1.484e-10 1.394e-10 -9.829 -9.856 -0.027 38.74 + Mg(SO4)2-2 8.011e-11 6.309e-11 -10.096 -10.200 -0.104 -1.87 + CaHSO4+ 7.299e-13 6.854e-13 -12.137 -12.164 -0.027 (0) + FeHSO4+ 4.528e-14 4.252e-14 -13.344 -13.371 -0.027 (0) + FeSO4+ 2.583e-15 2.428e-15 -14.588 -14.615 -0.027 (0) + Fe(SO4)2- 1.835e-18 1.723e-18 -17.736 -17.764 -0.027 (0) + FeHSO4+2 5.067e-22 3.941e-22 -21.295 -21.404 -0.109 (0) Si 2.034e-04 H4SiO4 2.031e-04 2.033e-04 -3.692 -3.692 0.000 53.86 H3SiO4- 2.935e-07 2.755e-07 -6.532 -6.560 -0.027 27.32 H2SiO4-2 1.282e-13 1.003e-13 -12.892 -12.999 -0.107 (0) - SiF6-2 7.881e-30 6.151e-30 -29.103 -29.211 -0.108 41.07 + SiF6-2 7.882e-30 6.154e-30 -29.103 -29.211 -0.107 41.07 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(281 K, 1 atm) - Amm(g) -8.21 -6.05 2.16 Amm + Amm(g) -8.24 -6.08 2.16 Amm Anhydrite -3.74 -7.85 -4.11 CaSO4 Aragonite -1.09 -9.34 -8.25 CaCO3 Arcanite -10.76 -12.89 -2.13 K2SO4 @@ -8736,7 +8736,7 @@ Si 2.034e-04 Hematite 18.07 15.38 -2.69 Fe2O3 Hexahydrite -7.04 -8.63 -1.59 MgSO4:6H2O Hydroxyapatite 0.58 -1.30 -1.88 Ca5(PO4)3OH - Jarosite-K -3.91 -11.78 -7.88 KFe3(SO4)2(OH)6 + Jarosite-K -3.90 -11.78 -7.88 KFe3(SO4)2(OH)6 Kieserite -7.30 -8.63 -1.34 MgSO4:H2O Manganite -5.41 19.93 25.34 MnOOH Melanterite -6.62 -9.06 -2.43 FeSO4:7H2O @@ -8769,7 +8769,7 @@ Initial solution 33. Elements Molality Moles Alkalinity 9.481e-04 9.481e-04 - Amm 2.689e-04 2.689e-04 + Amm 2.539e-04 2.539e-04 Ca 2.595e-04 2.595e-04 Cl 3.066e-04 3.066e-04 F 9.370e-06 9.370e-06 @@ -8788,18 +8788,18 @@ Initial solution 33. pH = 7.180 pe = 4.000 - Specific Conductance (µS/cm, 8°C) = 99 + Specific Conductance (µS/cm, 8°C) = 98 Density (g/cm³) = 0.99991 Volume (L) = 1.00021 Viscosity (mPa s) = 1.37378 Activity of water = 1.000 - Ionic strength (mol/kgw) = 1.785e-03 + Ionic strength (mol/kgw) = 1.778e-03 Mass of water (kg) = 1.000e+00 - Total carbon (mol/kg) = 1.106e-03 - Total CO2 (mol/kg) = 1.106e-03 + Total carbon (mol/kg) = 1.107e-03 + Total CO2 (mol/kg) = 1.107e-03 Temperature (°C) = 8.30 - Electrical balance (eq) = -1.096e-04 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -3.97 + Electrical balance (eq) = -1.246e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -4.54 Iterations = 10 (346 overall) Total H = 1.110140e+02 Total O = 5.551013e+01 @@ -8816,181 +8816,181 @@ Initial solution 33. Species Molality Activity Molality Activity Gamma cm³/mol H+ 6.897e-08 6.607e-08 -7.161 -7.180 -0.019 0.00 - OH- 4.003e-08 3.823e-08 -7.398 -7.418 -0.020 -5.16 + OH- 4.002e-08 3.823e-08 -7.398 -7.418 -0.020 -5.16 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.02 -Amm 2.689e-04 - AmmH+ 2.682e-04 2.559e-04 -3.572 -3.592 -0.020 16.91 - Amm 6.307e-07 6.310e-07 -6.200 -6.200 0.000 23.35 - AmmHSO4- 1.123e-07 1.074e-07 -6.950 -6.969 -0.019 -23.75 -C(4) 1.106e-03 - HCO3- 9.271e-04 8.863e-04 -3.033 -3.052 -0.020 22.59 - CO2 1.769e-04 1.770e-04 -3.752 -3.752 0.000 33.56 - FeHCO3+ 5.798e-07 5.538e-07 -6.237 -6.257 -0.020 (0) - MgHCO3+ 5.701e-07 5.446e-07 -6.244 -6.264 -0.020 4.82 - CO3-2 4.966e-07 4.149e-07 -6.304 -6.382 -0.078 -6.62 - CaHCO3+ 3.512e-07 3.359e-07 -6.454 -6.474 -0.019 121.79 - NaHCO3 1.553e-07 1.554e-07 -6.809 -6.809 0.000 31.87 - CaCO3 1.202e-07 1.202e-07 -6.920 -6.920 0.000 -14.66 - MnHCO3+ 6.445e-08 6.160e-08 -7.191 -7.210 -0.020 (0) - FeCO3 6.216e-08 6.219e-08 -7.206 -7.206 0.000 (0) - MnCO3 2.569e-08 2.570e-08 -7.590 -7.590 0.000 (0) - MgCO3 1.679e-08 1.680e-08 -7.775 -7.775 0.000 -17.07 +Amm 2.539e-04 + AmmH+ 2.532e-04 2.417e-04 -3.597 -3.617 -0.020 16.90 + Amm 5.955e-07 5.958e-07 -6.225 -6.225 0.000 23.35 + AmmHSO4- 1.061e-07 1.014e-07 -6.974 -6.994 -0.019 -23.76 +C(4) 1.107e-03 + HCO3- 9.271e-04 8.864e-04 -3.033 -3.052 -0.019 22.59 + CO2 1.770e-04 1.770e-04 -3.752 -3.752 0.000 33.56 + FeHCO3+ 5.799e-07 5.541e-07 -6.237 -6.256 -0.020 (0) + MgHCO3+ 5.703e-07 5.448e-07 -6.244 -6.264 -0.020 4.82 + CO3-2 4.965e-07 4.149e-07 -6.304 -6.382 -0.078 -6.62 + CaHCO3+ 3.514e-07 3.361e-07 -6.454 -6.474 -0.019 121.79 + NaHCO3 1.553e-07 1.554e-07 -6.809 -6.808 0.000 31.87 + CaCO3 1.202e-07 1.203e-07 -6.920 -6.920 0.000 -14.66 + MnHCO3+ 6.447e-08 6.163e-08 -7.191 -7.210 -0.020 (0) + FeCO3 6.219e-08 6.221e-08 -7.206 -7.206 0.000 (0) + MnCO3 2.570e-08 2.571e-08 -7.590 -7.590 0.000 (0) + MgCO3 1.680e-08 1.680e-08 -7.775 -7.775 0.000 -17.07 KHCO3 1.283e-08 1.283e-08 -7.892 -7.892 0.000 40.91 - (CO2)2 3.131e-10 3.132e-10 -9.504 -9.504 0.000 67.13 + (CO2)2 3.132e-10 3.133e-10 -9.504 -9.504 0.000 67.13 Ca 2.595e-04 Ca+2 2.562e-04 2.140e-04 -3.591 -3.670 -0.078 -18.47 - CaSO4 1.684e-06 1.685e-06 -5.774 -5.773 0.000 6.68 - CaHPO4 1.065e-06 1.066e-06 -5.973 -5.972 0.000 (0) - CaHCO3+ 3.512e-07 3.359e-07 -6.454 -6.474 -0.019 121.79 - CaCO3 1.202e-07 1.202e-07 -6.920 -6.920 0.000 -14.66 - CaH2PO4+ 6.051e-08 5.784e-08 -7.218 -7.238 -0.020 (0) - CaPO4- 2.859e-08 2.734e-08 -7.544 -7.563 -0.020 (0) - CaOH+ 5.626e-10 5.374e-10 -9.250 -9.270 -0.020 (0) - CaHSO4+ 6.240e-13 5.961e-13 -12.205 -12.225 -0.020 (0) + CaSO4 1.685e-06 1.686e-06 -5.773 -5.773 0.000 6.68 + CaHPO4 1.066e-06 1.066e-06 -5.972 -5.972 0.000 (0) + CaHCO3+ 3.514e-07 3.361e-07 -6.454 -6.474 -0.019 121.79 + CaCO3 1.202e-07 1.203e-07 -6.920 -6.920 0.000 -14.66 + CaH2PO4+ 6.053e-08 5.788e-08 -7.218 -7.238 -0.019 (0) + CaPO4- 2.861e-08 2.735e-08 -7.544 -7.563 -0.019 (0) + CaOH+ 5.627e-10 5.376e-10 -9.250 -9.270 -0.020 (0) + CaHSO4+ 6.244e-13 5.965e-13 -12.205 -12.224 -0.020 (0) Cl 3.066e-04 Cl- 3.066e-04 2.929e-04 -3.513 -3.533 -0.020 17.25 - FeCl+ 2.644e-09 2.526e-09 -8.578 -8.598 -0.020 (0) - MnCl+ 9.735e-10 9.304e-10 -9.012 -9.031 -0.020 -8.92 + FeCl+ 2.645e-09 2.527e-09 -8.578 -8.597 -0.020 (0) + MnCl+ 9.738e-10 9.308e-10 -9.012 -9.031 -0.020 -8.92 HCl 7.381e-12 7.394e-12 -11.132 -11.131 0.001 (0) - MnCl2 1.189e-13 1.189e-13 -12.925 -12.925 0.000 112.72 - FeCl+2 1.369e-17 1.143e-17 -16.864 -16.942 -0.079 (0) - MnCl3- 1.004e-17 9.594e-18 -16.998 -17.018 -0.020 43.91 - FeCl2+ 2.740e-20 2.619e-20 -19.562 -19.582 -0.020 (0) - FeCl3 7.667e-25 7.670e-25 -24.115 -24.115 0.000 (0) + MnCl2 1.190e-13 1.190e-13 -12.925 -12.924 0.000 112.72 + FeCl+2 1.369e-17 1.143e-17 -16.864 -16.942 -0.078 (0) + MnCl3- 1.004e-17 9.600e-18 -16.998 -17.018 -0.020 43.91 + FeCl2+ 2.741e-20 2.620e-20 -19.562 -19.582 -0.020 (0) + FeCl3 7.671e-25 7.674e-25 -24.115 -24.115 0.000 (0) F 9.370e-06 - F- 9.343e-06 8.922e-06 -5.030 -5.050 -0.020 -1.75 - MgF+ 2.455e-08 2.346e-08 -7.610 -7.630 -0.020 -10.63 - NaF 1.708e-09 1.708e-09 -8.768 -8.767 0.000 6.45 - HF 6.614e-10 6.617e-10 -9.180 -9.179 0.000 11.51 - FeF+ 5.836e-10 5.575e-10 -9.234 -9.254 -0.020 (0) - MnF+ 5.036e-11 4.814e-11 -10.298 -10.318 -0.020 (0) - FeF+2 2.927e-14 2.442e-14 -13.534 -13.612 -0.079 (0) + F- 9.343e-06 8.923e-06 -5.030 -5.050 -0.020 -1.75 + MgF+ 2.456e-08 2.347e-08 -7.610 -7.629 -0.020 -10.63 + NaF 1.708e-09 1.709e-09 -8.768 -8.767 0.000 6.45 + HF 6.615e-10 6.618e-10 -9.179 -9.179 0.000 11.51 + FeF+ 5.838e-10 5.577e-10 -9.234 -9.254 -0.020 (0) + MnF+ 5.038e-11 4.816e-11 -10.298 -10.317 -0.020 (0) + FeF+2 2.927e-14 2.443e-14 -13.534 -13.612 -0.078 (0) HF2- 2.009e-14 1.919e-14 -13.697 -13.717 -0.020 20.93 - FeF2+ 7.355e-15 7.030e-15 -14.133 -14.153 -0.020 (0) - FeF3 9.357e-17 9.361e-17 -16.029 -16.029 0.000 (0) - SiF6-2 7.208e-33 6.015e-33 -32.142 -32.221 -0.079 40.97 + FeF2+ 7.358e-15 7.033e-15 -14.133 -14.153 -0.020 (0) + FeF3 9.362e-17 9.366e-17 -16.029 -16.028 0.000 (0) + SiF6-2 7.209e-33 6.019e-33 -32.142 -32.220 -0.078 40.97 Fe(2) 8.527e-06 - Fe+2 7.470e-06 6.249e-06 -5.127 -5.204 -0.078 -23.47 - FeHCO3+ 5.798e-07 5.538e-07 -6.237 -6.257 -0.020 (0) - FeHPO4 3.143e-07 3.144e-07 -6.503 -6.502 0.000 (0) - FeCO3 6.216e-08 6.219e-08 -7.206 -7.206 0.000 (0) - FeH2PO4+ 4.865e-08 4.652e-08 -7.313 -7.332 -0.020 (0) - FeSO4 4.064e-08 4.066e-08 -7.391 -7.391 0.000 41.89 - FeOH+ 8.343e-09 7.974e-09 -8.079 -8.098 -0.020 (0) - FeCl+ 2.644e-09 2.526e-09 -8.578 -8.598 -0.020 (0) - FeF+ 5.836e-10 5.575e-10 -9.234 -9.254 -0.020 (0) - Fe(OH)2 2.204e-13 2.205e-13 -12.657 -12.657 0.000 (0) - FeHSO4+ 1.822e-14 1.741e-14 -13.739 -13.759 -0.020 (0) - Fe(OH)3- 1.090e-16 1.042e-16 -15.962 -15.982 -0.020 (0) -Fe(3) 3.909e-07 - Fe(OH)2+ 2.092e-07 2.000e-07 -6.679 -6.699 -0.020 (0) + Fe+2 7.470e-06 6.251e-06 -5.127 -5.204 -0.077 -23.47 + FeHCO3+ 5.799e-07 5.541e-07 -6.237 -6.256 -0.020 (0) + FeHPO4 3.145e-07 3.146e-07 -6.502 -6.502 0.000 (0) + FeCO3 6.219e-08 6.221e-08 -7.206 -7.206 0.000 (0) + FeH2PO4+ 4.867e-08 4.654e-08 -7.313 -7.332 -0.019 (0) + FeSO4 4.067e-08 4.068e-08 -7.391 -7.391 0.000 41.89 + FeOH+ 8.345e-09 7.977e-09 -8.079 -8.098 -0.020 (0) + FeCl+ 2.645e-09 2.527e-09 -8.578 -8.597 -0.020 (0) + FeF+ 5.838e-10 5.577e-10 -9.234 -9.254 -0.020 (0) + Fe(OH)2 2.205e-13 2.206e-13 -12.657 -12.656 0.000 (0) + FeHSO4+ 1.823e-14 1.742e-14 -13.739 -13.759 -0.020 (0) + Fe(OH)3- 1.091e-16 1.042e-16 -15.962 -15.982 -0.020 (0) +Fe(3) 3.910e-07 + Fe(OH)2+ 2.093e-07 2.001e-07 -6.679 -6.699 -0.019 (0) Fe(OH)3 1.803e-07 1.804e-07 -6.744 -6.744 0.000 (0) - Fe(OH)4- 1.279e-09 1.223e-09 -8.893 -8.913 -0.020 (0) - FeOH+2 9.354e-11 7.807e-11 -10.029 -10.108 -0.079 (0) - FeF+2 2.927e-14 2.442e-14 -13.534 -13.612 -0.079 (0) - FeH2PO4+2 1.083e-14 9.049e-15 -13.965 -14.043 -0.078 (0) - FeF2+ 7.355e-15 7.030e-15 -14.133 -14.153 -0.020 (0) - FeHPO4+ 4.525e-15 4.325e-15 -14.344 -14.364 -0.020 (0) - Fe+3 3.333e-15 2.264e-15 -14.477 -14.645 -0.168 (0) - FeSO4+ 8.875e-16 8.483e-16 -15.052 -15.071 -0.020 (0) - FeF3 9.357e-17 9.361e-17 -16.029 -16.029 0.000 (0) - FeCl+2 1.369e-17 1.143e-17 -16.864 -16.942 -0.079 (0) - Fe(SO4)2- 9.166e-19 8.756e-19 -18.038 -18.058 -0.020 (0) - Fe2(OH)2+4 7.084e-19 3.407e-19 -18.150 -18.468 -0.318 (0) - FeCl2+ 2.740e-20 2.619e-20 -19.562 -19.582 -0.020 (0) - Fe3(OH)4+5 2.286e-22 7.285e-23 -21.641 -22.138 -0.497 (0) - FeHSO4+2 1.902e-22 1.584e-22 -21.721 -21.800 -0.079 (0) - FeCl3 7.667e-25 7.670e-25 -24.115 -24.115 0.000 (0) + Fe(OH)4- 1.279e-09 1.223e-09 -8.893 -8.913 -0.019 (0) + FeOH+2 9.353e-11 7.809e-11 -10.029 -10.107 -0.078 (0) + FeF+2 2.927e-14 2.443e-14 -13.534 -13.612 -0.078 (0) + FeH2PO4+2 1.083e-14 9.053e-15 -13.965 -14.043 -0.078 (0) + FeF2+ 7.358e-15 7.033e-15 -14.133 -14.153 -0.020 (0) + FeHPO4+ 4.527e-15 4.327e-15 -14.344 -14.364 -0.020 (0) + Fe+3 3.331e-15 2.264e-15 -14.477 -14.645 -0.168 (0) + FeSO4+ 8.881e-16 8.489e-16 -15.052 -15.071 -0.020 (0) + FeF3 9.362e-17 9.366e-17 -16.029 -16.028 0.000 (0) + FeCl+2 1.369e-17 1.143e-17 -16.864 -16.942 -0.078 (0) + Fe(SO4)2- 9.176e-19 8.766e-19 -18.037 -18.057 -0.020 (0) + Fe2(OH)2+4 7.078e-19 3.409e-19 -18.150 -18.467 -0.317 (0) + FeCl2+ 2.741e-20 2.620e-20 -19.562 -19.582 -0.020 (0) + Fe3(OH)4+5 2.283e-22 7.291e-23 -21.642 -22.137 -0.496 (0) + FeHSO4+2 1.903e-22 1.585e-22 -21.721 -21.800 -0.079 (0) + FeCl3 7.671e-25 7.674e-25 -24.115 -24.115 0.000 (0) H(0) 7.368e-26 H2 3.684e-26 3.686e-26 -25.434 -25.433 0.000 28.63 K 4.527e-05 K+ 4.522e-05 4.319e-05 -4.345 -4.365 -0.020 8.31 - KSO4- 3.343e-08 3.198e-08 -7.476 -7.495 -0.019 12.08 + KSO4- 3.344e-08 3.200e-08 -7.476 -7.495 -0.019 12.08 KHCO3 1.283e-08 1.283e-08 -7.892 -7.892 0.000 40.91 - KHPO4- 1.113e-09 1.064e-09 -8.953 -8.973 -0.020 39.60 + KHPO4- 1.114e-09 1.065e-09 -8.953 -8.973 -0.019 39.60 Mg 6.705e-05 - Mg+2 6.557e-05 5.483e-05 -4.183 -4.261 -0.078 -21.14 - MgHCO3+ 5.701e-07 5.446e-07 -6.244 -6.264 -0.020 4.82 - MgSO4 4.704e-07 4.708e-07 -6.328 -6.327 0.000 -15.49 - MgHPO4 3.690e-07 3.692e-07 -6.433 -6.433 0.000 (0) - MgF+ 2.455e-08 2.346e-08 -7.610 -7.630 -0.020 -10.63 - MgH2PO4+ 1.975e-08 1.888e-08 -7.705 -7.724 -0.020 (0) - MgCO3 1.679e-08 1.680e-08 -7.775 -7.775 0.000 -17.07 - MgPO4- 9.885e-09 9.450e-09 -8.005 -8.025 -0.020 (0) - MgOH+ 6.375e-10 6.099e-10 -9.195 -9.215 -0.019 (0) - Mg(SO4)2-2 1.301e-10 1.091e-10 -9.886 -9.962 -0.076 -5.23 + Mg+2 6.557e-05 5.485e-05 -4.183 -4.261 -0.078 -21.14 + MgHCO3+ 5.703e-07 5.448e-07 -6.244 -6.264 -0.020 4.82 + MgSO4 4.707e-07 4.711e-07 -6.327 -6.327 0.000 -15.49 + MgHPO4 3.692e-07 3.694e-07 -6.433 -6.433 0.000 (0) + MgF+ 2.456e-08 2.347e-08 -7.610 -7.629 -0.020 -10.63 + MgH2PO4+ 1.976e-08 1.889e-08 -7.704 -7.724 -0.019 (0) + MgCO3 1.680e-08 1.680e-08 -7.775 -7.775 0.000 -17.07 + MgPO4- 9.889e-09 9.455e-09 -8.005 -8.024 -0.019 (0) + MgOH+ 6.377e-10 6.101e-10 -9.195 -9.215 -0.019 (0) + Mg(SO4)2-2 1.302e-10 1.092e-10 -9.885 -9.962 -0.076 -5.25 Mn(2) 1.029e-06 - Mn+2 9.323e-07 7.799e-07 -6.030 -6.108 -0.078 -21.34 - MnHCO3+ 6.445e-08 6.160e-08 -7.191 -7.210 -0.020 (0) - MnCO3 2.569e-08 2.570e-08 -7.590 -7.590 0.000 (0) - MnSO4 5.001e-09 5.003e-09 -8.301 -8.301 0.000 32.22 - MnCl+ 9.735e-10 9.304e-10 -9.012 -9.031 -0.020 -8.92 - MnOH+ 7.505e-11 7.173e-11 -10.125 -10.144 -0.020 (0) - MnF+ 5.036e-11 4.814e-11 -10.298 -10.318 -0.020 (0) - MnCl2 1.189e-13 1.189e-13 -12.925 -12.925 0.000 112.72 - Mn(NO3)2 9.941e-16 9.945e-16 -15.003 -15.002 0.000 46.73 - MnCl3- 1.004e-17 9.594e-18 -16.998 -17.018 -0.020 43.91 - Mn(OH)3- 4.483e-20 4.285e-20 -19.348 -19.368 -0.020 (0) -Mn(3) 2.679e-29 - Mn+3 2.679e-29 1.819e-29 -28.572 -28.740 -0.168 (0) + Mn+2 9.323e-07 7.801e-07 -6.030 -6.108 -0.077 -21.34 + MnHCO3+ 6.447e-08 6.163e-08 -7.191 -7.210 -0.020 (0) + MnCO3 2.570e-08 2.571e-08 -7.590 -7.590 0.000 (0) + MnSO4 5.005e-09 5.007e-09 -8.301 -8.300 0.000 32.22 + MnCl+ 9.738e-10 9.308e-10 -9.012 -9.031 -0.020 -8.92 + MnOH+ 7.507e-11 7.176e-11 -10.125 -10.144 -0.020 (0) + MnF+ 5.038e-11 4.816e-11 -10.298 -10.317 -0.020 (0) + MnCl2 1.190e-13 1.190e-13 -12.925 -12.924 0.000 112.72 + Mn(NO3)2 9.946e-16 9.950e-16 -15.002 -15.002 0.000 46.73 + MnCl3- 1.004e-17 9.600e-18 -16.998 -17.018 -0.020 43.91 + Mn(OH)3- 4.484e-20 4.287e-20 -19.348 -19.368 -0.020 (0) +Mn(3) 2.678e-29 + Mn+3 2.678e-29 1.820e-29 -28.572 -28.740 -0.168 (0) N(3) 3.596e-06 - NO2- 3.596e-06 3.433e-06 -5.444 -5.464 -0.020 23.73 + NO2- 3.596e-06 3.433e-06 -5.444 -5.464 -0.020 23.72 N(5) 1.838e-05 NO3- 1.838e-05 1.755e-05 -4.736 -4.756 -0.020 27.38 - Mn(NO3)2 9.941e-16 9.945e-16 -15.003 -15.002 0.000 46.73 + Mn(NO3)2 9.946e-16 9.950e-16 -15.002 -15.002 0.000 46.73 Na 3.486e-04 Na+ 3.482e-04 3.328e-04 -3.458 -3.478 -0.020 -2.62 - NaSO4- 2.387e-07 2.282e-07 -6.622 -6.642 -0.020 -23.96 - NaHCO3 1.553e-07 1.554e-07 -6.809 -6.809 0.000 31.87 - NaHPO4- 8.578e-09 8.201e-09 -8.067 -8.086 -0.020 34.00 - NaF 1.708e-09 1.708e-09 -8.768 -8.767 0.000 6.45 - NaOH 1.271e-21 1.272e-21 -20.896 -20.896 0.000 (0) + NaSO4- 2.388e-07 2.283e-07 -6.622 -6.641 -0.019 -23.97 + NaHCO3 1.553e-07 1.554e-07 -6.809 -6.808 0.000 31.87 + NaHPO4- 8.580e-09 8.203e-09 -8.067 -8.086 -0.019 34.00 + NaF 1.708e-09 1.709e-09 -8.768 -8.767 0.000 6.45 + NaOH 1.272e-21 1.272e-21 -20.896 -20.895 0.000 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -47.223 -47.222 0.000 28.74 P 3.261e-05 - H2PO4- 1.554e-05 1.485e-05 -4.809 -4.828 -0.020 33.56 - HPO4-2 1.514e-05 1.264e-05 -4.820 -4.898 -0.079 7.05 - CaHPO4 1.065e-06 1.066e-06 -5.973 -5.972 0.000 (0) - MgHPO4 3.690e-07 3.692e-07 -6.433 -6.433 0.000 (0) - FeHPO4 3.143e-07 3.144e-07 -6.503 -6.502 0.000 (0) - CaH2PO4+ 6.051e-08 5.784e-08 -7.218 -7.238 -0.020 (0) - FeH2PO4+ 4.865e-08 4.652e-08 -7.313 -7.332 -0.020 (0) - CaPO4- 2.859e-08 2.734e-08 -7.544 -7.563 -0.020 (0) - MgH2PO4+ 1.975e-08 1.888e-08 -7.705 -7.724 -0.020 (0) - MgPO4- 9.885e-09 9.450e-09 -8.005 -8.025 -0.020 (0) - NaHPO4- 8.578e-09 8.201e-09 -8.067 -8.086 -0.020 34.00 - KHPO4- 1.113e-09 1.064e-09 -8.953 -8.973 -0.020 39.60 + H2PO4- 1.554e-05 1.485e-05 -4.809 -4.828 -0.019 33.56 + HPO4-2 1.514e-05 1.264e-05 -4.820 -4.898 -0.078 7.05 + CaHPO4 1.066e-06 1.066e-06 -5.972 -5.972 0.000 (0) + MgHPO4 3.692e-07 3.694e-07 -6.433 -6.433 0.000 (0) + FeHPO4 3.145e-07 3.146e-07 -6.502 -6.502 0.000 (0) + CaH2PO4+ 6.053e-08 5.788e-08 -7.218 -7.238 -0.019 (0) + FeH2PO4+ 4.867e-08 4.654e-08 -7.313 -7.332 -0.019 (0) + CaPO4- 2.861e-08 2.735e-08 -7.544 -7.563 -0.019 (0) + MgH2PO4+ 1.976e-08 1.889e-08 -7.704 -7.724 -0.019 (0) + MgPO4- 9.889e-09 9.455e-09 -8.005 -8.024 -0.019 (0) + NaHPO4- 8.580e-09 8.203e-09 -8.067 -8.086 -0.019 34.00 + KHPO4- 1.114e-09 1.065e-09 -8.953 -8.973 -0.019 39.60 H3PO4 1.170e-10 1.170e-10 -9.932 -9.932 0.000 46.22 - PO4-3 9.145e-11 6.056e-11 -10.039 -10.218 -0.179 -21.88 - FeH2PO4+2 1.083e-14 9.049e-15 -13.965 -14.043 -0.078 (0) - FeHPO4+ 4.525e-15 4.325e-15 -14.344 -14.364 -0.020 (0) + PO4-3 9.139e-11 6.057e-11 -10.039 -10.218 -0.179 -21.88 + FeH2PO4+2 1.083e-14 9.053e-15 -13.965 -14.043 -0.078 (0) + FeHPO4+ 4.527e-15 4.327e-15 -14.344 -14.364 -0.020 (0) S(6) 6.317e-05 - SO4-2 6.059e-05 5.056e-05 -4.218 -4.296 -0.079 12.77 - CaSO4 1.684e-06 1.685e-06 -5.774 -5.773 0.000 6.68 - MgSO4 4.704e-07 4.708e-07 -6.328 -6.327 0.000 -15.49 - NaSO4- 2.387e-07 2.282e-07 -6.622 -6.642 -0.020 -23.96 - AmmHSO4- 1.123e-07 1.074e-07 -6.950 -6.969 -0.019 -23.75 - FeSO4 4.064e-08 4.066e-08 -7.391 -7.391 0.000 41.89 - KSO4- 3.343e-08 3.198e-08 -7.476 -7.495 -0.019 12.08 - MnSO4 5.001e-09 5.003e-09 -8.301 -8.301 0.000 32.22 - HSO4- 2.426e-10 2.317e-10 -9.615 -9.635 -0.020 38.68 - Mg(SO4)2-2 1.301e-10 1.091e-10 -9.886 -9.962 -0.076 -5.23 - CaHSO4+ 6.240e-13 5.961e-13 -12.205 -12.225 -0.020 (0) - FeHSO4+ 1.822e-14 1.741e-14 -13.739 -13.759 -0.020 (0) - FeSO4+ 8.875e-16 8.483e-16 -15.052 -15.071 -0.020 (0) - Fe(SO4)2- 9.166e-19 8.756e-19 -18.038 -18.058 -0.020 (0) - FeHSO4+2 1.902e-22 1.584e-22 -21.721 -21.800 -0.079 (0) + SO4-2 6.059e-05 5.058e-05 -4.218 -4.296 -0.078 12.76 + CaSO4 1.685e-06 1.686e-06 -5.773 -5.773 0.000 6.68 + MgSO4 4.707e-07 4.711e-07 -6.327 -6.327 0.000 -15.49 + NaSO4- 2.388e-07 2.283e-07 -6.622 -6.641 -0.019 -23.97 + AmmHSO4- 1.061e-07 1.014e-07 -6.974 -6.994 -0.019 -23.76 + FeSO4 4.067e-08 4.068e-08 -7.391 -7.391 0.000 41.89 + KSO4- 3.344e-08 3.200e-08 -7.476 -7.495 -0.019 12.08 + MnSO4 5.005e-09 5.007e-09 -8.301 -8.300 0.000 32.22 + HSO4- 2.426e-10 2.318e-10 -9.615 -9.635 -0.020 38.68 + Mg(SO4)2-2 1.302e-10 1.092e-10 -9.885 -9.962 -0.076 -5.25 + CaHSO4+ 6.244e-13 5.965e-13 -12.205 -12.224 -0.020 (0) + FeHSO4+ 1.823e-14 1.742e-14 -13.739 -13.759 -0.020 (0) + FeSO4+ 8.881e-16 8.489e-16 -15.052 -15.071 -0.020 (0) + Fe(SO4)2- 9.176e-19 8.766e-19 -18.037 -18.057 -0.020 (0) + FeHSO4+2 1.903e-22 1.585e-22 -21.721 -21.800 -0.079 (0) Si 8.121e-05 H4SiO4 8.112e-05 8.115e-05 -4.091 -4.091 0.000 53.90 - H3SiO4- 9.899e-08 9.456e-08 -7.004 -7.024 -0.020 27.29 - H2SiO4-2 3.503e-14 2.926e-14 -13.456 -13.534 -0.078 (0) - SiF6-2 7.208e-33 6.015e-33 -32.142 -32.221 -0.079 40.97 + H3SiO4- 9.898e-08 9.456e-08 -7.004 -7.024 -0.020 27.29 + H2SiO4-2 3.502e-14 2.926e-14 -13.456 -13.534 -0.078 (0) + SiF6-2 7.209e-33 6.019e-33 -32.142 -32.220 -0.078 40.97 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(281 K, 1 atm) - Amm(g) -8.37 -6.20 2.17 Amm + Amm(g) -8.39 -6.22 2.17 Amm Anhydrite -3.86 -7.97 -4.11 CaSO4 Aragonite -1.80 -10.05 -8.25 CaCO3 Arcanite -10.89 -13.03 -2.14 K2SO4 @@ -8999,7 +8999,7 @@ Si 8.121e-05 Chrysotile -12.27 22.12 34.39 Mg3Si2O5(OH)4 CO2(g) -2.51 -3.75 -1.24 CO2 Dolomite -3.83 -20.69 -16.87 CaMg(CO3)2 - Epsomite -6.72 -8.56 -1.84 MgSO4:7H2O + Epsomite -6.71 -8.56 -1.84 MgSO4:7H2O Fe(OH)3(a) 2.00 6.89 4.89 Fe(OH)3 Fluorite -2.95 -13.77 -10.82 CaF2 Goethite 7.27 6.89 -0.37 FeOOH @@ -9014,7 +9014,7 @@ Si 8.121e-05 Jarosite-K -5.96 -13.81 -7.85 KFe3(SO4)2(OH)6 Kieserite -7.22 -8.56 -1.34 MgSO4:H2O Manganite -5.91 19.43 25.34 MnOOH - Melanterite -7.07 -9.50 -2.44 FeSO4:7H2O + Melanterite -7.06 -9.50 -2.44 FeSO4:7H2O Mirabilite -9.19 -11.25 -2.06 Na2SO4:10H2O O2(g) -44.47 -47.22 -2.75 O2 Pyrochroite -6.95 8.25 15.20 Mn(OH)2 @@ -10357,7 +10357,7 @@ Initial solution 39. Elements Molality Moles Alkalinity 9.279e-04 9.279e-04 - Amm 2.218e-04 2.218e-04 + Amm 2.094e-04 2.094e-04 Ca 4.067e-04 4.067e-04 Cl 3.394e-04 3.394e-04 F 4.728e-06 4.728e-06 @@ -10375,18 +10375,18 @@ Initial solution 39. pH = 7.400 pe = 4.000 - Specific Conductance (µS/cm, 8°C) = 120 + Specific Conductance (µS/cm, 8°C) = 119 Density (g/cm³) = 0.99994 Volume (L) = 1.00019 Viscosity (mPa s) = 1.38224 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.327e-03 + Ionic strength (mol/kgw) = 2.321e-03 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 1.022e-03 Total CO2 (mol/kg) = 1.022e-03 Temperature (°C) = 8.10 - Electrical balance (eq) = 6.215e-05 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.91 + Electrical balance (eq) = 4.976e-05 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.54 Iterations = 8 (401 overall) Total H = 1.110139e+02 Total O = 5.551025e+01 @@ -10399,164 +10399,164 @@ Initial solution 39. OH- 6.564e-08 6.230e-08 -7.183 -7.206 -0.023 -5.17 H+ 4.178e-08 3.981e-08 -7.379 -7.400 -0.021 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.02 -Amm 2.218e-04 - AmmH+ 2.207e-04 2.093e-04 -3.656 -3.679 -0.023 16.90 - Amm 8.425e-07 8.430e-07 -6.074 -6.074 0.000 23.34 - AmmHSO4- 2.340e-07 2.225e-07 -6.631 -6.653 -0.022 -23.28 +Amm 2.094e-04 + AmmH+ 2.084e-04 1.977e-04 -3.681 -3.704 -0.023 16.90 + Amm 7.955e-07 7.959e-07 -6.099 -6.099 0.000 23.34 + AmmHSO4- 2.210e-07 2.101e-07 -6.656 -6.678 -0.022 -23.29 C(4) 1.022e-03 - HCO3- 9.139e-04 8.686e-04 -3.039 -3.061 -0.022 22.56 + HCO3- 9.139e-04 8.687e-04 -3.039 -3.061 -0.022 22.56 CO2 1.050e-04 1.050e-04 -3.979 -3.979 0.000 33.55 - MgHCO3+ 1.111e-06 1.055e-06 -5.954 -5.977 -0.023 4.81 - CO3-2 8.219e-07 6.707e-07 -6.085 -6.173 -0.088 -6.65 - CaHCO3+ 5.211e-07 4.955e-07 -6.283 -6.305 -0.022 121.78 - CaCO3 2.949e-07 2.951e-07 -6.530 -6.530 0.000 -14.66 - FeHCO3+ 1.811e-07 1.719e-07 -6.742 -6.765 -0.022 (0) - NaHCO3 1.276e-07 1.278e-07 -6.894 -6.894 0.000 31.87 - MgCO3 5.349e-08 5.352e-08 -7.272 -7.271 0.000 -17.07 - MnHCO3+ 5.175e-08 4.917e-08 -7.286 -7.308 -0.022 (0) - MnCO3 3.382e-08 3.384e-08 -7.471 -7.471 0.000 (0) - FeCO3 3.183e-08 3.185e-08 -7.497 -7.497 0.000 (0) - KHCO3 1.918e-08 1.918e-08 -7.717 -7.717 0.000 40.90 - (CO2)2 1.093e-10 1.094e-10 -9.961 -9.961 0.000 67.11 + MgHCO3+ 1.112e-06 1.055e-06 -5.954 -5.977 -0.023 4.81 + CO3-2 8.218e-07 6.708e-07 -6.085 -6.173 -0.088 -6.65 + CaHCO3+ 5.212e-07 4.957e-07 -6.283 -6.305 -0.022 121.78 + CaCO3 2.950e-07 2.952e-07 -6.530 -6.530 0.000 -14.66 + FeHCO3+ 1.811e-07 1.720e-07 -6.742 -6.764 -0.022 (0) + NaHCO3 1.277e-07 1.278e-07 -6.894 -6.893 0.000 31.87 + MgCO3 5.351e-08 5.354e-08 -7.272 -7.271 0.000 -17.07 + MnHCO3+ 5.176e-08 4.918e-08 -7.286 -7.308 -0.022 (0) + MnCO3 3.383e-08 3.385e-08 -7.471 -7.470 0.000 (0) + FeCO3 3.184e-08 3.186e-08 -7.497 -7.497 0.000 (0) + KHCO3 1.919e-08 1.919e-08 -7.717 -7.717 0.000 40.90 + (CO2)2 1.094e-10 1.094e-10 -9.961 -9.961 0.000 67.11 Ca 4.067e-04 - Ca+2 3.986e-04 3.252e-04 -3.399 -3.488 -0.088 -18.46 - CaSO4 6.507e-06 6.511e-06 -5.187 -5.186 0.000 6.67 - CaHPO4 7.277e-07 7.281e-07 -6.138 -6.138 0.000 (0) - CaHCO3+ 5.211e-07 4.955e-07 -6.283 -6.305 -0.022 121.78 - CaCO3 2.949e-07 2.951e-07 -6.530 -6.530 0.000 -14.66 - CaPO4- 3.248e-08 3.087e-08 -7.488 -7.511 -0.022 (0) - CaH2PO4+ 2.509e-08 2.384e-08 -7.601 -7.623 -0.022 (0) + Ca+2 3.986e-04 3.253e-04 -3.399 -3.488 -0.088 -18.46 + CaSO4 6.511e-06 6.514e-06 -5.186 -5.186 0.000 6.67 + CaHPO4 7.279e-07 7.283e-07 -6.138 -6.138 0.000 (0) + CaHCO3+ 5.212e-07 4.957e-07 -6.283 -6.305 -0.022 121.78 + CaCO3 2.950e-07 2.952e-07 -6.530 -6.530 0.000 -14.66 + CaPO4- 3.249e-08 3.088e-08 -7.488 -7.510 -0.022 (0) + CaH2PO4+ 2.509e-08 2.385e-08 -7.600 -7.622 -0.022 (0) CaOH+ 1.428e-09 1.356e-09 -8.845 -8.868 -0.022 (0) - CaHSO4+ 1.459e-12 1.385e-12 -11.836 -11.858 -0.022 (0) + CaHSO4+ 1.460e-12 1.386e-12 -11.836 -11.858 -0.022 (0) Cl 3.394e-04 - Cl- 3.394e-04 3.221e-04 -3.469 -3.492 -0.023 17.24 - FeCl+ 9.270e-10 8.802e-10 -9.033 -9.055 -0.022 (0) - MnCl+ 8.772e-10 8.335e-10 -9.057 -9.079 -0.022 -9.02 - HCl 4.895e-12 4.906e-12 -11.310 -11.309 0.001 (0) - MnCl2 1.171e-13 1.172e-13 -12.931 -12.931 0.000 113.14 - MnCl3- 1.094e-17 1.040e-17 -16.961 -16.983 -0.022 43.92 - FeCl+2 4.791e-18 3.905e-18 -17.320 -17.408 -0.089 (0) - FeCl2+ 1.043e-20 9.915e-21 -19.982 -20.004 -0.022 (0) - FeCl3 3.192e-25 3.194e-25 -24.496 -24.496 0.000 (0) + Cl- 3.394e-04 3.222e-04 -3.469 -3.492 -0.023 17.24 + FeCl+ 9.272e-10 8.804e-10 -9.033 -9.055 -0.022 (0) + MnCl+ 8.774e-10 8.337e-10 -9.057 -9.079 -0.022 -9.02 + HCl 4.896e-12 4.907e-12 -11.310 -11.309 0.001 (0) + MnCl2 1.172e-13 1.172e-13 -12.931 -12.931 0.000 113.14 + MnCl3- 1.095e-17 1.040e-17 -16.961 -16.983 -0.022 43.92 + FeCl+2 4.791e-18 3.906e-18 -17.320 -17.408 -0.089 (0) + FeCl2+ 1.044e-20 9.918e-21 -19.981 -20.004 -0.022 (0) + FeCl3 3.193e-25 3.195e-25 -24.496 -24.496 0.000 (0) F 4.728e-06 F- 4.702e-06 4.463e-06 -5.328 -5.350 -0.023 -1.75 MgF+ 2.433e-08 2.311e-08 -7.614 -7.636 -0.022 -10.62 - NaF 7.213e-10 7.217e-10 -9.142 -9.142 0.000 6.43 + NaF 7.214e-10 7.218e-10 -9.142 -9.142 0.000 6.43 HF 1.987e-10 1.988e-10 -9.702 -9.702 0.000 11.49 - FeF+ 9.304e-11 8.834e-11 -10.031 -10.054 -0.022 (0) - MnF+ 2.064e-11 1.961e-11 -10.685 -10.708 -0.022 (0) - FeF+2 4.674e-15 3.810e-15 -14.330 -14.419 -0.089 (0) - HF2- 3.029e-15 2.876e-15 -14.519 -14.541 -0.022 20.92 - FeF2+ 5.758e-16 5.471e-16 -15.240 -15.262 -0.022 (0) - FeF3 3.639e-18 3.641e-18 -17.439 -17.439 0.000 (0) + FeF+ 9.306e-11 8.837e-11 -10.031 -10.054 -0.022 (0) + MnF+ 2.064e-11 1.961e-11 -10.685 -10.707 -0.022 (0) + FeF+2 4.674e-15 3.811e-15 -14.330 -14.419 -0.089 (0) + HF2- 3.029e-15 2.877e-15 -14.519 -14.541 -0.022 20.92 + FeF2+ 5.759e-16 5.472e-16 -15.240 -15.262 -0.022 (0) + FeF3 3.640e-18 3.642e-18 -17.439 -17.439 0.000 (0) SiF6-2 1.675e-35 1.365e-35 -34.776 -34.865 -0.089 40.96 Fe(2) 2.722e-06 - Fe+2 2.422e-06 1.979e-06 -5.616 -5.703 -0.088 -23.47 - FeHCO3+ 1.811e-07 1.719e-07 -6.742 -6.765 -0.022 (0) - FeHPO4 4.495e-08 4.497e-08 -7.347 -7.347 0.000 (0) - FeSO4 3.265e-08 3.267e-08 -7.486 -7.486 0.000 42.25 - FeCO3 3.183e-08 3.185e-08 -7.497 -7.497 0.000 (0) - FeOH+ 4.339e-09 4.122e-09 -8.363 -8.385 -0.022 (0) - FeH2PO4+ 4.223e-09 4.014e-09 -8.374 -8.396 -0.022 (0) - FeCl+ 9.270e-10 8.802e-10 -9.033 -9.055 -0.022 (0) - FeF+ 9.304e-11 8.834e-11 -10.031 -10.054 -0.022 (0) - Fe(OH)2 1.854e-13 1.855e-13 -12.732 -12.732 0.000 (0) - FeHSO4+ 8.881e-15 8.433e-15 -14.052 -14.074 -0.022 (0) + Fe+2 2.421e-06 1.980e-06 -5.616 -5.703 -0.087 -23.47 + FeHCO3+ 1.811e-07 1.720e-07 -6.742 -6.764 -0.022 (0) + FeHPO4 4.496e-08 4.498e-08 -7.347 -7.347 0.000 (0) + FeSO4 3.267e-08 3.269e-08 -7.486 -7.486 0.000 42.25 + FeCO3 3.184e-08 3.186e-08 -7.497 -7.497 0.000 (0) + FeOH+ 4.339e-09 4.123e-09 -8.363 -8.385 -0.022 (0) + FeH2PO4+ 4.224e-09 4.015e-09 -8.374 -8.396 -0.022 (0) + FeCl+ 9.272e-10 8.804e-10 -9.033 -9.055 -0.022 (0) + FeF+ 9.306e-11 8.837e-11 -10.031 -10.054 -0.022 (0) + Fe(OH)2 1.855e-13 1.856e-13 -12.732 -12.732 0.000 (0) + FeHSO4+ 8.885e-15 8.437e-15 -14.051 -14.074 -0.022 (0) Fe(OH)3- 1.528e-16 1.452e-16 -15.816 -15.838 -0.022 (0) -Fe(3) 4.302e-07 - Fe(OH)3 2.498e-07 2.499e-07 -6.602 -6.602 0.000 (0) +Fe(3) 4.303e-07 + Fe(OH)3 2.499e-07 2.500e-07 -6.602 -6.602 0.000 (0) Fe(OH)2+ 1.775e-07 1.687e-07 -6.751 -6.773 -0.022 (0) - Fe(OH)4- 2.932e-09 2.787e-09 -8.533 -8.555 -0.022 (0) + Fe(OH)4- 2.933e-09 2.787e-09 -8.533 -8.555 -0.022 (0) FeOH+2 4.908e-11 4.001e-11 -10.309 -10.398 -0.089 (0) - FeF+2 4.674e-15 3.810e-15 -14.330 -14.419 -0.089 (0) - Fe+3 1.094e-15 7.083e-16 -14.961 -15.150 -0.189 (0) - FeH2PO4+2 9.451e-16 7.712e-16 -15.025 -15.113 -0.088 (0) - FeSO4+ 7.080e-16 6.727e-16 -15.150 -15.172 -0.022 (0) - FeHPO4+ 6.384e-16 6.066e-16 -15.195 -15.217 -0.022 (0) - FeF2+ 5.758e-16 5.471e-16 -15.240 -15.262 -0.022 (0) - FeCl+2 4.791e-18 3.905e-18 -17.320 -17.408 -0.089 (0) - FeF3 3.639e-18 3.641e-18 -17.439 -17.439 0.000 (0) - Fe(SO4)2- 1.861e-18 1.767e-18 -17.730 -17.753 -0.022 (0) - Fe2(OH)2+4 2.069e-19 9.032e-20 -18.684 -19.044 -0.360 (0) - FeCl2+ 1.043e-20 9.915e-21 -19.982 -20.004 -0.022 (0) - FeHSO4+2 9.324e-23 7.579e-23 -22.030 -22.120 -0.090 (0) - Fe3(OH)4+5 6.070e-23 1.662e-23 -22.217 -22.779 -0.562 (0) - FeCl3 3.192e-25 3.194e-25 -24.496 -24.496 0.000 (0) + FeF+2 4.674e-15 3.811e-15 -14.330 -14.419 -0.089 (0) + Fe+3 1.094e-15 7.084e-16 -14.961 -15.150 -0.189 (0) + FeH2PO4+2 9.452e-16 7.715e-16 -15.024 -15.113 -0.088 (0) + FeSO4+ 7.083e-16 6.731e-16 -15.150 -15.172 -0.022 (0) + FeHPO4+ 6.385e-16 6.068e-16 -15.195 -15.217 -0.022 (0) + FeF2+ 5.759e-16 5.472e-16 -15.240 -15.262 -0.022 (0) + FeCl+2 4.791e-18 3.906e-18 -17.320 -17.408 -0.089 (0) + FeF3 3.640e-18 3.642e-18 -17.439 -17.439 0.000 (0) + Fe(SO4)2- 1.863e-18 1.769e-18 -17.730 -17.752 -0.022 (0) + Fe2(OH)2+4 2.068e-19 9.035e-20 -18.685 -19.044 -0.360 (0) + FeCl2+ 1.044e-20 9.918e-21 -19.981 -20.004 -0.022 (0) + FeHSO4+2 9.327e-23 7.583e-23 -22.030 -22.120 -0.090 (0) + Fe3(OH)4+5 6.063e-23 1.663e-23 -22.217 -22.779 -0.562 (0) + FeCl3 3.193e-25 3.195e-25 -24.496 -24.496 0.000 (0) H(0) 2.681e-26 H2 1.340e-26 1.341e-26 -25.873 -25.873 0.000 28.63 K 6.983e-05 - K+ 6.967e-05 6.613e-05 -4.157 -4.180 -0.023 8.30 - KSO4- 1.311e-07 1.247e-07 -6.882 -6.904 -0.022 12.05 - KHCO3 1.918e-08 1.918e-08 -7.717 -7.717 0.000 40.90 - KHPO4- 7.742e-10 7.358e-10 -9.111 -9.133 -0.022 39.63 + K+ 6.967e-05 6.614e-05 -4.157 -4.180 -0.023 8.30 + KSO4- 1.311e-07 1.248e-07 -6.882 -6.904 -0.022 12.05 + KHCO3 1.919e-08 1.919e-08 -7.717 -7.717 0.000 40.90 + KHPO4- 7.743e-10 7.360e-10 -9.111 -9.133 -0.022 39.63 Mg 1.366e-04 Mg+2 1.327e-04 1.084e-04 -3.877 -3.965 -0.088 -21.11 - MgSO4 2.356e-06 2.358e-06 -5.628 -5.627 0.000 -15.61 - MgHCO3+ 1.111e-06 1.055e-06 -5.954 -5.977 -0.023 4.81 - MgHPO4 3.280e-07 3.282e-07 -6.484 -6.484 0.000 (0) - MgCO3 5.349e-08 5.352e-08 -7.272 -7.271 0.000 -17.07 + MgSO4 2.357e-06 2.360e-06 -5.628 -5.627 0.000 -15.61 + MgHCO3+ 1.112e-06 1.055e-06 -5.954 -5.977 -0.023 4.81 + MgHPO4 3.281e-07 3.283e-07 -6.484 -6.484 0.000 (0) + MgCO3 5.351e-08 5.354e-08 -7.272 -7.271 0.000 -17.07 MgF+ 2.433e-08 2.311e-08 -7.614 -7.636 -0.022 -10.62 - MgPO4- 1.461e-08 1.388e-08 -7.835 -7.858 -0.022 (0) - MgH2PO4+ 1.065e-08 1.012e-08 -7.973 -7.995 -0.022 (0) - MgOH+ 2.062e-09 1.961e-09 -8.686 -8.708 -0.022 (0) - Mg(SO4)2-2 1.705e-09 1.398e-09 -8.768 -8.854 -0.086 -3.99 + MgPO4- 1.461e-08 1.389e-08 -7.835 -7.857 -0.022 (0) + MgH2PO4+ 1.065e-08 1.013e-08 -7.972 -7.995 -0.022 (0) + MgOH+ 2.062e-09 1.961e-09 -8.686 -8.707 -0.022 (0) + Mg(SO4)2-2 1.706e-09 1.399e-09 -8.768 -8.854 -0.086 -4.01 Mn(2) 8.738e-07 - Mn+2 7.769e-07 6.351e-07 -6.110 -6.197 -0.088 -21.22 - MnHCO3+ 5.175e-08 4.917e-08 -7.286 -7.308 -0.022 (0) - MnCO3 3.382e-08 3.384e-08 -7.471 -7.471 0.000 (0) - MnSO4 1.033e-08 1.033e-08 -7.986 -7.986 0.000 32.37 - MnCl+ 8.772e-10 8.335e-10 -9.057 -9.079 -0.022 -9.02 - MnOH+ 1.002e-10 9.519e-11 -9.999 -10.021 -0.022 (0) - MnF+ 2.064e-11 1.961e-11 -10.685 -10.708 -0.022 (0) - MnCl2 1.171e-13 1.172e-13 -12.931 -12.931 0.000 113.14 - MnCl3- 1.094e-17 1.040e-17 -16.961 -16.983 -0.022 43.92 + Mn+2 7.769e-07 6.352e-07 -6.110 -6.197 -0.087 -21.22 + MnHCO3+ 5.176e-08 4.918e-08 -7.286 -7.308 -0.022 (0) + MnCO3 3.383e-08 3.385e-08 -7.471 -7.470 0.000 (0) + MnSO4 1.033e-08 1.034e-08 -7.986 -7.986 0.000 32.37 + MnCl+ 8.774e-10 8.337e-10 -9.057 -9.079 -0.022 -9.02 + MnOH+ 1.002e-10 9.521e-11 -9.999 -10.021 -0.022 (0) + MnF+ 2.064e-11 1.961e-11 -10.685 -10.707 -0.022 (0) + MnCl2 1.172e-13 1.172e-13 -12.931 -12.931 0.000 113.14 + MnCl3- 1.095e-17 1.040e-17 -16.961 -16.983 -0.022 43.92 Mn(OH)3- 1.679e-19 1.595e-19 -18.775 -18.797 -0.022 (0) -Mn(3) 2.215e-29 - Mn+3 2.215e-29 1.434e-29 -28.655 -28.843 -0.189 (0) +Mn(3) 2.214e-29 + Mn+3 2.214e-29 1.434e-29 -28.655 -28.843 -0.189 (0) N(3) 1.472e-07 NO2- 1.472e-07 1.397e-07 -6.832 -6.855 -0.023 23.71 Na 2.965e-04 Na+ 2.958e-04 2.810e-04 -3.529 -3.551 -0.022 -2.63 - NaSO4- 5.149e-07 4.894e-07 -6.288 -6.310 -0.022 -23.41 - NaHCO3 1.276e-07 1.278e-07 -6.894 -6.894 0.000 31.87 + NaSO4- 5.151e-07 4.896e-07 -6.288 -6.310 -0.022 -23.41 + NaHCO3 1.277e-07 1.278e-07 -6.894 -6.893 0.000 31.87 NaHPO4- 3.290e-09 3.127e-09 -8.483 -8.505 -0.022 34.04 - NaF 7.213e-10 7.217e-10 -9.142 -9.142 0.000 6.43 + NaF 7.214e-10 7.218e-10 -9.142 -9.142 0.000 6.43 NaOH 1.750e-21 1.751e-21 -20.757 -20.757 0.000 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -46.417 -46.417 0.000 28.71 P 1.245e-05 - HPO4-2 7.001e-06 5.706e-06 -5.155 -5.244 -0.089 7.07 - H2PO4- 4.256e-06 4.045e-06 -5.371 -5.393 -0.022 33.57 - CaHPO4 7.277e-07 7.281e-07 -6.138 -6.138 0.000 (0) - MgHPO4 3.280e-07 3.282e-07 -6.484 -6.484 0.000 (0) - FeHPO4 4.495e-08 4.497e-08 -7.347 -7.347 0.000 (0) - CaPO4- 3.248e-08 3.087e-08 -7.488 -7.511 -0.022 (0) - CaH2PO4+ 2.509e-08 2.384e-08 -7.601 -7.623 -0.022 (0) - MgPO4- 1.461e-08 1.388e-08 -7.835 -7.858 -0.022 (0) - MgH2PO4+ 1.065e-08 1.012e-08 -7.973 -7.995 -0.022 (0) - FeH2PO4+ 4.223e-09 4.014e-09 -8.374 -8.396 -0.022 (0) + HPO4-2 7.000e-06 5.707e-06 -5.155 -5.244 -0.089 7.07 + H2PO4- 4.257e-06 4.046e-06 -5.371 -5.393 -0.022 33.57 + CaHPO4 7.279e-07 7.283e-07 -6.138 -6.138 0.000 (0) + MgHPO4 3.281e-07 3.283e-07 -6.484 -6.484 0.000 (0) + FeHPO4 4.496e-08 4.498e-08 -7.347 -7.347 0.000 (0) + CaPO4- 3.249e-08 3.088e-08 -7.488 -7.510 -0.022 (0) + CaH2PO4+ 2.509e-08 2.385e-08 -7.600 -7.622 -0.022 (0) + MgPO4- 1.461e-08 1.389e-08 -7.835 -7.857 -0.022 (0) + MgH2PO4+ 1.065e-08 1.013e-08 -7.972 -7.995 -0.022 (0) + FeH2PO4+ 4.224e-09 4.015e-09 -8.374 -8.396 -0.022 (0) NaHPO4- 3.290e-09 3.127e-09 -8.483 -8.505 -0.022 34.04 - KHPO4- 7.742e-10 7.358e-10 -9.111 -9.133 -0.022 39.63 - PO4-3 7.206e-11 4.517e-11 -10.142 -10.345 -0.203 -21.82 + KHPO4- 7.743e-10 7.360e-10 -9.111 -9.133 -0.022 39.63 + PO4-3 7.202e-11 4.518e-11 -10.143 -10.345 -0.203 -21.82 H3PO4 1.914e-11 1.915e-11 -10.718 -10.718 0.000 46.20 - FeH2PO4+2 9.451e-16 7.712e-16 -15.025 -15.113 -0.088 (0) - FeHPO4+ 6.384e-16 6.066e-16 -15.195 -15.217 -0.022 (0) + FeH2PO4+2 9.452e-16 7.715e-16 -15.024 -15.113 -0.088 (0) + FeHPO4+ 6.385e-16 6.068e-16 -15.195 -15.217 -0.022 (0) S(6) 1.678e-04 SO4-2 1.580e-04 1.288e-04 -3.801 -3.890 -0.089 12.91 - CaSO4 6.507e-06 6.511e-06 -5.187 -5.186 0.000 6.67 - MgSO4 2.356e-06 2.358e-06 -5.628 -5.627 0.000 -15.61 - NaSO4- 5.149e-07 4.894e-07 -6.288 -6.310 -0.022 -23.41 - AmmHSO4- 2.340e-07 2.225e-07 -6.631 -6.653 -0.022 -23.28 - KSO4- 1.311e-07 1.247e-07 -6.882 -6.904 -0.022 12.05 - FeSO4 3.265e-08 3.267e-08 -7.486 -7.486 0.000 42.25 - MnSO4 1.033e-08 1.033e-08 -7.986 -7.986 0.000 32.37 - Mg(SO4)2-2 1.705e-09 1.398e-09 -8.768 -8.854 -0.086 -3.99 - HSO4- 3.732e-10 3.543e-10 -9.428 -9.451 -0.022 38.66 - CaHSO4+ 1.459e-12 1.385e-12 -11.836 -11.858 -0.022 (0) - FeHSO4+ 8.881e-15 8.433e-15 -14.052 -14.074 -0.022 (0) - FeSO4+ 7.080e-16 6.727e-16 -15.150 -15.172 -0.022 (0) - Fe(SO4)2- 1.861e-18 1.767e-18 -17.730 -17.753 -0.022 (0) - FeHSO4+2 9.324e-23 7.579e-23 -22.030 -22.120 -0.090 (0) + CaSO4 6.511e-06 6.514e-06 -5.186 -5.186 0.000 6.67 + MgSO4 2.357e-06 2.360e-06 -5.628 -5.627 0.000 -15.61 + NaSO4- 5.151e-07 4.896e-07 -6.288 -6.310 -0.022 -23.41 + AmmHSO4- 2.210e-07 2.101e-07 -6.656 -6.678 -0.022 -23.29 + KSO4- 1.311e-07 1.248e-07 -6.882 -6.904 -0.022 12.05 + FeSO4 3.267e-08 3.269e-08 -7.486 -7.486 0.000 42.25 + MnSO4 1.033e-08 1.034e-08 -7.986 -7.986 0.000 32.37 + Mg(SO4)2-2 1.706e-09 1.399e-09 -8.768 -8.854 -0.086 -4.01 + HSO4- 3.733e-10 3.544e-10 -9.428 -9.450 -0.022 38.66 + CaHSO4+ 1.460e-12 1.386e-12 -11.836 -11.858 -0.022 (0) + FeHSO4+ 8.885e-15 8.437e-15 -14.051 -14.074 -0.022 (0) + FeSO4+ 7.083e-16 6.731e-16 -15.150 -15.172 -0.022 (0) + Fe(SO4)2- 1.863e-18 1.769e-18 -17.730 -17.752 -0.022 (0) + FeHSO4+2 9.327e-23 7.583e-23 -22.030 -22.120 -0.090 (0) Si 8.745e-05 H4SiO4 8.727e-05 8.732e-05 -4.059 -4.059 0.000 53.93 H3SiO4- 1.763e-07 1.674e-07 -6.754 -6.776 -0.023 27.28 @@ -10567,7 +10567,7 @@ Si 8.745e-05 Phase SI** log IAP log K(281 K, 1 atm) - Amm(g) -8.25 -6.07 2.17 Amm + Amm(g) -8.27 -6.10 2.17 Amm Anhydrite -3.27 -7.38 -4.10 CaSO4 Aragonite -1.41 -9.66 -8.25 CaCO3 Arcanite -10.11 -12.25 -2.14 K2SO4 @@ -10576,7 +10576,7 @@ Si 8.745e-05 Chrysotile -10.03 24.39 34.42 Mg3Si2O5(OH)4 CO2(g) -2.74 -3.98 -1.24 CO2 Dolomite -2.94 -19.80 -16.86 CaMg(CO3)2 - Epsomite -6.01 -7.86 -1.84 MgSO4:7H2O + Epsomite -6.01 -7.85 -1.84 MgSO4:7H2O Fe(OH)3(a) 2.16 7.05 4.89 Fe(OH)3 Fluorite -3.36 -14.19 -10.83 CaF2 Goethite 7.41 7.05 -0.36 FeOOH @@ -10586,10 +10586,10 @@ Si 8.745e-05 Halite -8.60 -7.04 1.56 NaCl Hausmannite -16.85 48.61 65.46 Mn3O4 Hematite 16.75 14.10 -2.65 Fe2O3 - Hexahydrite -6.27 -7.86 -1.59 MgSO4:6H2O + Hexahydrite -6.27 -7.85 -1.59 MgSO4:6H2O Hydroxyapatite -1.74 -3.57 -1.83 Ca5(PO4)3OH Jarosite-K -5.18 -13.01 -7.83 KFe3(SO4)2(OH)6 - Kieserite -6.51 -7.86 -1.34 MgSO4:H2O + Kieserite -6.51 -7.85 -1.34 MgSO4:H2O Manganite -5.34 20.00 25.34 MnOOH Melanterite -7.16 -9.59 -2.44 FeSO4:7H2O Mirabilite -8.92 -10.99 -2.07 Na2SO4:10H2O @@ -10621,7 +10621,7 @@ Initial solution 40. Elements Molality Moles Alkalinity 1.429e-02 1.429e-02 - Amm 9.929e-05 9.929e-05 + Amm 9.374e-05 9.374e-05 Ca 4.048e-03 4.048e-03 Cl 3.100e-03 3.100e-03 F 1.220e-05 1.220e-05 @@ -10649,8 +10649,8 @@ Initial solution 40. Total carbon (mol/kg) = 1.823e-02 Total CO2 (mol/kg) = 1.823e-02 Temperature (°C) = 11.60 - Electrical balance (eq) = -3.877e-04 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -1.15 + Electrical balance (eq) = -3.932e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -1.17 Iterations = 10 (411 overall) Total H = 1.110307e+02 Total O = 5.556185e+01 @@ -10663,44 +10663,44 @@ Initial solution 40. H+ 1.417e-07 1.259e-07 -6.849 -6.900 -0.051 0.00 OH- 3.110e-08 2.689e-08 -7.507 -7.570 -0.063 -4.76 H2O 5.551e+01 9.994e-01 1.744 -0.000 0.000 18.02 -Amm 9.929e-05 - AmmH+ 9.915e-05 8.519e-05 -4.004 -4.070 -0.066 17.30 - Amm 1.422e-07 1.429e-07 -6.847 -6.845 0.002 23.64 - AmmHSO4- 1.243e-09 1.088e-09 -8.905 -8.963 -0.058 -12.07 +Amm 9.374e-05 + AmmH+ 9.361e-05 8.043e-05 -4.029 -4.095 -0.066 17.30 + Amm 1.342e-07 1.349e-07 -6.872 -6.870 0.002 23.64 + AmmHSO4- 1.174e-09 1.027e-09 -8.930 -8.988 -0.058 -12.07 C(4) 1.823e-02 HCO3- 1.357e-02 1.186e-02 -1.867 -1.926 -0.059 23.22 CO2 4.178e-03 4.192e-03 -2.379 -2.378 0.001 33.75 FeHCO3+ 2.746e-04 2.386e-04 -3.561 -3.622 -0.061 (0) - MgHCO3+ 6.512e-05 5.647e-05 -4.186 -4.248 -0.062 5.06 + MgHCO3+ 6.513e-05 5.647e-05 -4.186 -4.248 -0.062 5.06 CaHCO3+ 6.407e-05 5.615e-05 -4.193 -4.251 -0.057 122.07 NaHCO3 3.494e-05 3.529e-05 -4.457 -4.452 0.004 31.84 FeCO3 1.540e-05 1.547e-05 -4.813 -4.810 0.002 (0) CaCO3 1.006e-05 1.011e-05 -4.997 -4.995 0.002 -14.65 - MnHCO3+ 7.798e-06 6.799e-06 -5.108 -5.168 -0.060 (0) + MnHCO3+ 7.798e-06 6.800e-06 -5.108 -5.168 -0.059 (0) CO3-2 5.498e-06 3.205e-06 -5.260 -5.494 -0.234 -5.48 MnCO3 1.630e-06 1.638e-06 -5.788 -5.786 0.002 (0) MgCO3 1.049e-06 1.055e-06 -5.979 -5.977 0.002 -17.07 KHCO3 1.024e-06 1.024e-06 -5.990 -5.990 0.000 40.93 - (CO2)2 1.989e-07 1.999e-07 -6.701 -6.699 0.002 67.50 + (CO2)2 1.989e-07 2.000e-07 -6.701 -6.699 0.002 67.50 Ca 4.048e-03 Ca+2 3.915e-03 2.282e-03 -2.407 -2.642 -0.234 -18.09 CaHCO3+ 6.407e-05 5.615e-05 -4.193 -4.251 -0.057 122.07 - CaHPO4 5.151e-05 5.177e-05 -4.288 -4.286 0.002 (0) + CaHPO4 5.152e-05 5.178e-05 -4.288 -4.286 0.002 (0) CaCO3 1.006e-05 1.011e-05 -4.997 -4.995 0.002 -14.65 CaH2PO4+ 6.017e-06 5.258e-06 -5.221 -5.279 -0.059 (0) CaPO4- 8.548e-07 7.469e-07 -6.068 -6.127 -0.059 (0) CaSO4 5.117e-07 5.143e-07 -6.291 -6.289 0.002 6.88 - CaOH+ 3.460e-09 3.006e-09 -8.461 -8.522 -0.061 (0) + CaOH+ 3.460e-09 3.007e-09 -8.461 -8.522 -0.061 (0) CaHSO4+ 4.132e-13 3.590e-13 -12.384 -12.445 -0.061 (0) Cl 3.100e-03 Cl- 3.099e-03 2.683e-03 -2.509 -2.571 -0.062 17.57 FeCl+ 8.580e-07 7.455e-07 -6.067 -6.128 -0.061 (0) - MnCl+ 8.067e-08 7.034e-08 -7.093 -7.153 -0.060 -7.36 + MnCl+ 8.067e-08 7.034e-08 -7.093 -7.153 -0.059 -7.36 HCl 1.238e-10 1.265e-10 -9.907 -9.898 0.009 (0) - MnCl2 8.198e-11 8.239e-11 -10.086 -10.084 0.002 106.17 - MnCl3- 6.984e-14 6.090e-14 -13.156 -13.215 -0.060 43.95 + MnCl2 8.198e-11 8.240e-11 -10.086 -10.084 0.002 106.17 + MnCl3- 6.984e-14 6.090e-14 -13.156 -13.215 -0.059 43.95 FeCl+2 8.005e-15 4.628e-15 -14.097 -14.335 -0.238 (0) - FeCl2+ 9.925e-17 8.654e-17 -16.003 -16.063 -0.060 (0) + FeCl2+ 9.925e-17 8.654e-17 -16.003 -16.063 -0.059 (0) FeCl3 2.311e-20 2.322e-20 -19.636 -19.634 0.002 (0) F 1.220e-05 F- 1.189e-05 1.028e-05 -4.925 -4.988 -0.063 -1.52 @@ -10708,12 +10708,12 @@ F 1.220e-05 NaF 2.996e-08 3.011e-08 -7.523 -7.521 0.002 6.64 FeF+ 2.381e-08 2.068e-08 -7.623 -7.684 -0.061 (0) HF 1.527e-09 1.535e-09 -8.816 -8.814 0.002 11.75 - MnF+ 5.247e-10 4.575e-10 -9.280 -9.340 -0.060 (0) + MnF+ 5.247e-10 4.575e-10 -9.280 -9.340 -0.059 (0) FeF+2 2.026e-12 1.171e-12 -11.693 -11.931 -0.238 (0) - FeF2+ 4.650e-13 4.055e-13 -12.333 -12.392 -0.060 (0) + FeF2+ 4.651e-13 4.055e-13 -12.332 -12.392 -0.059 (0) HF2- 6.135e-14 5.331e-14 -13.212 -13.273 -0.061 21.32 - FeF3 6.266e-15 6.297e-15 -14.203 -14.201 0.002 (0) - SiF6-2 2.599e-30 1.503e-30 -29.585 -29.823 -0.238 41.77 + FeF3 6.266e-15 6.298e-15 -14.203 -14.201 0.002 (0) + SiF6-2 2.600e-30 1.503e-30 -29.585 -29.823 -0.238 41.77 Fe(2) 6.887e-04 Fe+2 3.411e-04 2.013e-04 -3.467 -3.696 -0.229 -22.86 FeHCO3+ 2.746e-04 2.386e-04 -3.561 -3.622 -0.061 (0) @@ -10721,12 +10721,12 @@ Fe(2) 6.887e-04 FeCO3 1.540e-05 1.547e-05 -4.813 -4.810 0.002 (0) FeH2PO4+ 1.362e-05 1.190e-05 -4.866 -4.924 -0.059 (0) FeCl+ 8.580e-07 7.455e-07 -6.067 -6.128 -0.061 (0) - FeOH+ 2.031e-07 1.771e-07 -6.692 -6.752 -0.060 (0) + FeOH+ 2.031e-07 1.771e-07 -6.692 -6.752 -0.059 (0) FeSO4 3.879e-08 3.899e-08 -7.411 -7.409 0.002 36.29 FeF+ 2.381e-08 2.068e-08 -7.623 -7.684 -0.061 (0) Fe(OH)2 3.514e-12 3.531e-12 -11.454 -11.452 0.002 (0) - FeHSO4+ 3.644e-14 3.166e-14 -13.438 -13.500 -0.061 (0) - Fe(OH)3- 1.041e-15 9.075e-16 -14.983 -15.042 -0.060 (0) + FeHSO4+ 3.644e-14 3.166e-14 -13.438 -13.499 -0.061 (0) + Fe(OH)3- 1.041e-15 9.075e-16 -14.983 -15.042 -0.059 (0) Fe(3) 5.248e-06 Fe(OH)2+ 3.533e-06 3.087e-06 -5.452 -5.510 -0.059 (0) Fe(OH)3 1.704e-06 1.713e-06 -5.769 -5.766 0.002 (0) @@ -10734,28 +10734,28 @@ Fe(3) 5.248e-06 FeOH+2 3.458e-09 1.999e-09 -8.461 -8.699 -0.238 (0) FeH2PO4+2 4.853e-12 2.829e-12 -11.314 -11.548 -0.234 (0) FeF+2 2.026e-12 1.171e-12 -11.693 -11.931 -0.238 (0) - FeHPO4+ 9.361e-13 8.162e-13 -12.029 -12.088 -0.060 (0) - FeF2+ 4.650e-13 4.055e-13 -12.333 -12.392 -0.060 (0) - Fe+3 2.590e-13 8.909e-14 -12.587 -13.050 -0.463 (0) + FeHPO4+ 9.361e-13 8.162e-13 -12.029 -12.088 -0.059 (0) + FeF2+ 4.651e-13 4.055e-13 -12.332 -12.392 -0.059 (0) + Fe+3 2.589e-13 8.909e-14 -12.587 -13.050 -0.463 (0) FeCl+2 8.005e-15 4.628e-15 -14.097 -14.335 -0.238 (0) - FeF3 6.266e-15 6.297e-15 -14.203 -14.201 0.002 (0) + FeF3 6.266e-15 6.298e-15 -14.203 -14.201 0.002 (0) Fe2(OH)2+4 1.822e-15 1.921e-16 -14.739 -15.716 -0.977 (0) - FeSO4+ 1.156e-15 1.008e-15 -14.937 -14.996 -0.060 (0) - FeCl2+ 9.925e-17 8.654e-17 -16.003 -16.063 -0.060 (0) - Fe3(OH)4+5 1.520e-17 4.521e-19 -16.818 -18.345 -1.527 (0) + FeSO4+ 1.156e-15 1.008e-15 -14.937 -14.996 -0.059 (0) + FeCl2+ 9.925e-17 8.654e-17 -16.003 -16.063 -0.059 (0) + Fe3(OH)4+5 1.520e-17 4.522e-19 -16.818 -18.345 -1.527 (0) Fe(SO4)2- 3.384e-20 2.940e-20 -19.471 -19.532 -0.061 (0) FeCl3 2.311e-20 2.322e-20 -19.636 -19.634 0.002 (0) - FeHSO4+2 6.178e-22 3.520e-22 -21.209 -21.453 -0.244 (0) + FeHSO4+2 6.179e-22 3.521e-22 -21.209 -21.453 -0.244 (0) H(0) 2.568e-25 H2 1.284e-25 1.290e-25 -24.892 -24.889 0.002 28.62 K 2.817e-04 K+ 2.807e-04 2.428e-04 -3.552 -3.615 -0.063 8.57 KHCO3 1.024e-06 1.024e-06 -5.990 -5.990 0.000 40.93 KHPO4- 2.914e-08 2.547e-08 -7.535 -7.594 -0.059 39.36 - KSO4- 5.692e-09 5.021e-09 -8.245 -8.299 -0.054 12.68 + KSO4- 5.692e-09 5.022e-09 -8.245 -8.299 -0.054 12.68 Mg 7.991e-04 Mg+2 7.180e-04 4.237e-04 -3.144 -3.373 -0.229 -21.01 - MgHCO3+ 6.512e-05 5.647e-05 -4.186 -4.248 -0.062 5.06 + MgHCO3+ 6.513e-05 5.647e-05 -4.186 -4.248 -0.062 5.06 MgHPO4 1.293e-05 1.300e-05 -4.888 -4.886 0.002 (0) MgH2PO4+ 1.423e-06 1.243e-06 -5.847 -5.905 -0.059 (0) MgCO3 1.049e-06 1.055e-06 -5.979 -5.977 0.002 -17.07 @@ -10763,19 +10763,19 @@ Mg 7.991e-04 MgPO4- 2.141e-07 1.871e-07 -6.669 -6.728 -0.059 (0) MgSO4 1.093e-07 1.104e-07 -6.961 -6.957 0.004 -13.62 MgOH+ 3.915e-09 3.440e-09 -8.407 -8.463 -0.056 (0) - Mg(SO4)2-2 1.103e-12 6.649e-13 -11.957 -12.177 -0.220 8.24 + Mg(SO4)2-2 1.103e-12 6.650e-13 -11.957 -12.177 -0.220 8.24 Mn(2) 2.042e-05 Mn+2 1.090e-05 6.435e-06 -4.962 -5.191 -0.229 -19.74 - MnHCO3+ 7.798e-06 6.799e-06 -5.108 -5.168 -0.060 (0) + MnHCO3+ 7.798e-06 6.800e-06 -5.108 -5.168 -0.059 (0) MnCO3 1.630e-06 1.638e-06 -5.788 -5.786 0.002 (0) - MnCl+ 8.067e-08 7.034e-08 -7.093 -7.153 -0.060 -7.36 + MnCl+ 8.067e-08 7.034e-08 -7.093 -7.153 -0.059 -7.36 MnSO4 1.227e-09 1.233e-09 -8.911 -8.909 0.002 29.85 - MnF+ 5.247e-10 4.575e-10 -9.280 -9.340 -0.060 (0) - MnOH+ 4.798e-10 4.184e-10 -9.319 -9.378 -0.060 (0) - MnCl2 8.198e-11 8.239e-11 -10.086 -10.084 0.002 106.17 - MnCl3- 6.984e-14 6.090e-14 -13.156 -13.215 -0.060 43.95 + MnF+ 5.247e-10 4.575e-10 -9.280 -9.340 -0.059 (0) + MnOH+ 4.798e-10 4.184e-10 -9.319 -9.378 -0.059 (0) + MnCl2 8.198e-11 8.240e-11 -10.086 -10.084 0.002 106.17 + MnCl3- 6.984e-14 6.090e-14 -13.156 -13.215 -0.059 43.95 Mn(NO3)2 1.166e-17 1.172e-17 -16.933 -16.931 0.002 45.35 - Mn(OH)3- 5.852e-20 5.102e-20 -19.233 -19.292 -0.060 (0) + Mn(OH)3- 5.852e-20 5.103e-20 -19.233 -19.292 -0.059 (0) Mn(3) 7.447e-28 Mn+3 7.447e-28 2.562e-28 -27.128 -27.591 -0.463 (0) N(5) 7.725e-07 @@ -10784,7 +10784,7 @@ N(5) 7.725e-07 Na 5.880e-03 Na+ 5.845e-03 5.092e-03 -2.233 -2.293 -0.060 -2.18 NaHCO3 3.494e-05 3.529e-05 -4.457 -4.452 0.004 31.84 - NaHPO4- 6.111e-07 5.339e-07 -6.214 -6.273 -0.059 35.14 + NaHPO4- 6.111e-07 5.340e-07 -6.214 -6.272 -0.059 35.14 NaSO4- 1.163e-07 1.017e-07 -6.934 -6.993 -0.058 -15.20 NaF 2.996e-08 3.011e-08 -7.523 -7.521 0.002 6.64 NaOH 1.362e-20 1.369e-20 -19.866 -19.864 0.002 (0) @@ -10793,47 +10793,47 @@ O(0) 0.000e+00 P 3.581e-04 H2PO4- 1.350e-04 1.180e-04 -3.870 -3.928 -0.059 33.61 HPO4-2 9.303e-05 5.378e-05 -4.031 -4.269 -0.238 7.38 - CaHPO4 5.151e-05 5.177e-05 -4.288 -4.286 0.002 (0) + CaHPO4 5.152e-05 5.178e-05 -4.288 -4.286 0.002 (0) FeHPO4 4.287e-05 4.309e-05 -4.368 -4.366 0.002 (0) FeH2PO4+ 1.362e-05 1.190e-05 -4.866 -4.924 -0.059 (0) MgHPO4 1.293e-05 1.300e-05 -4.888 -4.886 0.002 (0) CaH2PO4+ 6.017e-06 5.258e-06 -5.221 -5.279 -0.059 (0) MgH2PO4+ 1.423e-06 1.243e-06 -5.847 -5.905 -0.059 (0) CaPO4- 8.548e-07 7.469e-07 -6.068 -6.127 -0.059 (0) - NaHPO4- 6.111e-07 5.339e-07 -6.214 -6.273 -0.059 35.14 + NaHPO4- 6.111e-07 5.340e-07 -6.214 -6.272 -0.059 35.14 MgPO4- 2.141e-07 1.871e-07 -6.669 -6.728 -0.059 (0) KHPO4- 2.914e-08 2.547e-08 -7.535 -7.594 -0.059 39.36 H3PO4 1.841e-09 1.850e-09 -8.735 -8.733 0.002 46.51 PO4-3 5.249e-10 1.455e-10 -9.280 -9.837 -0.557 -21.32 FeH2PO4+2 4.853e-12 2.829e-12 -11.314 -11.548 -0.234 (0) - FeHPO4+ 9.361e-13 8.162e-13 -12.029 -12.088 -0.060 (0) + FeHPO4+ 9.361e-13 8.162e-13 -12.029 -12.088 -0.059 (0) S(6) 3.225e-06 SO4-2 2.440e-06 1.408e-06 -5.613 -5.851 -0.239 17.03 CaSO4 5.117e-07 5.143e-07 -6.291 -6.289 0.002 6.88 NaSO4- 1.163e-07 1.017e-07 -6.934 -6.993 -0.058 -15.20 MgSO4 1.093e-07 1.104e-07 -6.961 -6.957 0.004 -13.62 FeSO4 3.879e-08 3.899e-08 -7.411 -7.409 0.002 36.29 - KSO4- 5.692e-09 5.021e-09 -8.245 -8.299 -0.054 12.68 - AmmHSO4- 1.243e-09 1.088e-09 -8.905 -8.963 -0.058 -12.07 + KSO4- 5.692e-09 5.022e-09 -8.245 -8.299 -0.054 12.68 MnSO4 1.227e-09 1.233e-09 -8.911 -8.909 0.002 29.85 + AmmHSO4- 1.174e-09 1.027e-09 -8.930 -8.988 -0.058 -12.07 HSO4- 1.506e-11 1.308e-11 -10.822 -10.883 -0.061 39.18 - Mg(SO4)2-2 1.103e-12 6.649e-13 -11.957 -12.177 -0.220 8.24 + Mg(SO4)2-2 1.103e-12 6.650e-13 -11.957 -12.177 -0.220 8.24 CaHSO4+ 4.132e-13 3.590e-13 -12.384 -12.445 -0.061 (0) - FeHSO4+ 3.644e-14 3.166e-14 -13.438 -13.500 -0.061 (0) - FeSO4+ 1.156e-15 1.008e-15 -14.937 -14.996 -0.060 (0) + FeHSO4+ 3.644e-14 3.166e-14 -13.438 -13.499 -0.061 (0) + FeSO4+ 1.156e-15 1.008e-15 -14.937 -14.996 -0.059 (0) Fe(SO4)2- 3.384e-20 2.940e-20 -19.471 -19.532 -0.061 (0) - FeHSO4+2 6.178e-22 3.520e-22 -21.209 -21.453 -0.244 (0) + FeHSO4+2 6.179e-22 3.521e-22 -21.209 -21.453 -0.244 (0) Si 9.163e-04 H4SiO4 9.155e-04 9.202e-04 -3.038 -3.036 0.002 53.46 H3SiO4- 7.466e-07 6.474e-07 -6.127 -6.189 -0.062 27.57 H2SiO4-2 2.331e-13 1.359e-13 -12.632 -12.867 -0.234 (0) - SiF6-2 2.599e-30 1.503e-30 -29.585 -29.823 -0.238 41.77 + SiF6-2 2.600e-30 1.503e-30 -29.585 -29.823 -0.238 41.77 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(284 K, 1 atm) - Amm(g) -8.94 -6.85 2.09 Amm + Amm(g) -8.96 -6.87 2.09 Amm Anhydrite -4.36 -8.49 -4.14 CaSO4 Aragonite 0.13 -8.14 -8.26 CaCO3 Arcanite -11.00 -13.08 -2.08 K2SO4 @@ -10871,7 +10871,7 @@ Si 9.163e-04 Sylvite -7.02 -6.19 0.83 KCl Talc -3.86 19.14 23.00 Mg3Si4O10(OH)2 Thenardite -10.20 -10.44 -0.24 Na2SO4 - Vivianite 5.23 -30.77 -36.00 Fe3(PO4)2:8H2O + Vivianite 5.24 -30.76 -36.00 Fe3(PO4)2:8H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -10887,7 +10887,7 @@ Initial solution 41. Elements Molality Moles Alkalinity 1.549e-02 1.549e-02 - Amm 2.335e-05 2.335e-05 + Amm 2.204e-05 2.204e-05 Ca 4.400e-03 4.400e-03 Cl 1.030e-02 1.030e-02 F 1.338e-05 1.338e-05 @@ -10915,7 +10915,7 @@ Initial solution 41. Total carbon (mol/kg) = 1.973e-02 Total CO2 (mol/kg) = 1.973e-02 Temperature (°C) = 11.60 - Electrical balance (eq) = -1.912e-03 + Electrical balance (eq) = -1.913e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -3.91 Iterations = 10 (421 overall) Total H = 1.110316e+02 @@ -10929,10 +10929,10 @@ Initial solution 41. H+ 1.437e-07 1.259e-07 -6.843 -6.900 -0.057 0.00 OH- 3.176e-08 2.688e-08 -7.498 -7.571 -0.072 -4.73 H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Amm 2.335e-05 - AmmH+ 2.331e-05 1.957e-05 -4.632 -4.708 -0.076 17.33 - Amm 3.260e-08 3.283e-08 -7.487 -7.484 0.003 23.64 - AmmHSO4- 2.357e-10 2.026e-10 -9.628 -9.693 -0.066 -10.61 +Amm 2.204e-05 + AmmH+ 2.201e-05 1.848e-05 -4.657 -4.733 -0.076 17.33 + Amm 3.078e-08 3.099e-08 -7.512 -7.509 0.003 23.64 + AmmHSO4- 2.225e-10 1.913e-10 -9.653 -9.718 -0.066 -10.61 C(4) 1.973e-02 HCO3- 1.477e-02 1.268e-02 -1.831 -1.897 -0.066 23.25 CO2 4.464e-03 4.484e-03 -2.350 -2.348 0.002 33.75 @@ -11035,7 +11035,7 @@ Mn(2) 2.261e-05 MnHCO3+ 8.661e-06 7.413e-06 -5.062 -5.130 -0.068 (0) MnCO3 1.774e-06 1.786e-06 -5.751 -5.748 0.003 (0) MnCl+ 2.726e-07 2.334e-07 -6.564 -6.632 -0.068 -7.35 - MnSO4 1.011e-09 1.018e-09 -8.995 -8.992 0.003 29.85 + MnSO4 1.011e-09 1.019e-09 -8.995 -8.992 0.003 29.85 MnCl2 8.835e-10 8.896e-10 -9.054 -9.051 0.003 106.17 MnF+ 5.790e-10 4.956e-10 -9.237 -9.305 -0.068 (0) MnOH+ 4.982e-10 4.264e-10 -9.303 -9.370 -0.068 (0) @@ -11080,8 +11080,8 @@ S(6) 2.892e-06 MgSO4 1.261e-07 1.279e-07 -6.899 -6.893 0.006 -13.62 FeSO4 2.199e-08 2.214e-08 -7.658 -7.655 0.003 36.29 KSO4- 4.751e-09 4.132e-09 -8.323 -8.384 -0.061 12.69 - MnSO4 1.011e-09 1.018e-09 -8.995 -8.992 0.003 29.85 - AmmHSO4- 2.357e-10 2.026e-10 -9.628 -9.693 -0.066 -10.61 + MnSO4 1.011e-09 1.019e-09 -8.995 -8.992 0.003 29.85 + AmmHSO4- 2.225e-10 1.913e-10 -9.653 -9.718 -0.066 -10.61 HSO4- 1.244e-11 1.060e-11 -10.905 -10.975 -0.069 39.20 Mg(SO4)2-2 1.102e-12 6.241e-13 -11.958 -12.205 -0.247 10.01 CaHSO4+ 3.463e-13 2.952e-13 -12.461 -12.530 -0.069 (0) @@ -11099,7 +11099,7 @@ Si 8.514e-04 Phase SI** log IAP log K(284 K, 1 atm) - Amm(g) -9.57 -7.48 2.09 Amm + Amm(g) -9.60 -7.51 2.09 Amm Anhydrite -4.44 -8.58 -4.14 CaSO4 Aragonite 0.16 -8.10 -8.26 CaCO3 Arcanite -11.08 -13.16 -2.08 K2SO4 @@ -11153,7 +11153,7 @@ Initial solution 42. Elements Molality Moles Alkalinity 1.765e-02 1.765e-02 - Amm 1.035e-04 1.035e-04 + Amm 9.770e-05 9.770e-05 Ca 7.155e-03 7.155e-03 Cl 2.149e-02 2.149e-02 F 1.106e-05 1.106e-05 @@ -11171,18 +11171,18 @@ Initial solution 42. pH = 6.800 pe = 4.000 - Specific Conductance (µS/cm, 12°C) = 2727 + Specific Conductance (µS/cm, 12°C) = 2726 Density (g/cm³) = 1.00173 Volume (L) = 1.00130 Viscosity (mPa s) = 1.27150 Activity of water = 0.999 - Ionic strength (mol/kgw) = 4.695e-02 + Ionic strength (mol/kgw) = 4.694e-02 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 2.370e-02 Total CO2 (mol/kg) = 2.370e-02 Temperature (°C) = 11.50 - Electrical balance (eq) = -1.626e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -2.14 + Electrical balance (eq) = -1.632e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -2.15 Iterations = 10 (431 overall) Total H = 1.110339e+02 Total O = 5.557617e+01 @@ -11195,22 +11195,22 @@ Initial solution 42. H+ 1.845e-07 1.585e-07 -6.734 -6.800 -0.066 0.00 OH- 2.583e-08 2.116e-08 -7.588 -7.674 -0.087 -4.68 H2O 5.551e+01 9.987e-01 1.744 -0.001 0.000 18.02 -Amm 1.035e-04 - AmmH+ 1.033e-04 8.363e-05 -3.986 -4.078 -0.092 17.38 - Amm 1.094e-07 1.106e-07 -6.961 -6.956 0.005 23.63 - AmmHSO4- 3.972e-08 3.321e-08 -7.401 -7.479 -0.078 -8.49 +Amm 9.770e-05 + AmmH+ 9.756e-05 7.896e-05 -4.011 -4.103 -0.092 17.38 + Amm 1.033e-07 1.044e-07 -6.986 -6.981 0.005 23.63 + AmmHSO4- 3.750e-08 3.136e-08 -7.426 -7.504 -0.078 -8.49 C(4) 2.370e-02 HCO3- 1.679e-02 1.402e-02 -1.775 -1.853 -0.078 23.30 CO2 6.213e-03 6.257e-03 -2.207 -2.204 0.003 33.74 - FeHCO3+ 2.576e-04 2.133e-04 -3.589 -3.671 -0.082 (0) + FeHCO3+ 2.576e-04 2.134e-04 -3.589 -3.671 -0.082 (0) MgHCO3+ 1.532e-04 1.262e-04 -3.815 -3.899 -0.084 5.09 - NaHCO3 1.218e-04 1.244e-04 -3.914 -3.905 0.009 31.84 + NaHCO3 1.218e-04 1.245e-04 -3.914 -3.905 0.009 31.84 CaHCO3+ 1.170e-04 9.823e-05 -3.932 -4.008 -0.076 122.10 CaCO3 1.391e-05 1.407e-05 -4.857 -4.852 0.005 -14.65 FeCO3 1.084e-05 1.096e-05 -4.965 -4.960 0.005 (0) - MnHCO3+ 1.063e-05 8.842e-06 -4.974 -5.053 -0.080 (0) + MnHCO3+ 1.063e-05 8.843e-06 -4.974 -5.053 -0.080 (0) CO3-2 6.171e-06 3.002e-06 -5.210 -5.523 -0.313 -5.24 - MgCO3 1.844e-06 1.864e-06 -5.734 -5.730 0.005 -17.07 + MgCO3 1.844e-06 1.864e-06 -5.734 -5.729 0.005 -17.07 MnCO3 1.669e-06 1.688e-06 -5.777 -5.773 0.005 (0) KHCO3 1.468e-06 1.470e-06 -5.833 -5.833 0.000 40.93 (CO2)2 4.391e-07 4.439e-07 -6.357 -6.353 0.005 67.49 @@ -11226,56 +11226,56 @@ Ca 7.155e-03 CaHSO4+ 2.524e-11 2.090e-11 -10.598 -10.680 -0.082 (0) Cl 2.149e-02 Cl- 2.149e-02 1.766e-02 -1.668 -1.753 -0.085 17.63 - FeCl+ 4.479e-06 3.709e-06 -5.349 -5.431 -0.082 (0) + FeCl+ 4.479e-06 3.710e-06 -5.349 -5.431 -0.082 (0) MnCl+ 6.119e-07 5.091e-07 -6.213 -6.293 -0.080 -7.37 MnCl2 3.882e-09 3.924e-09 -8.411 -8.406 0.005 106.35 HCl 1.001e-09 1.048e-09 -8.999 -8.979 0.020 (0) MnCl3- 2.294e-11 1.908e-11 -10.639 -10.719 -0.080 44.06 - FeCl+2 4.760e-14 2.281e-14 -13.322 -13.642 -0.320 (0) - FeCl2+ 3.385e-15 2.817e-15 -14.470 -14.550 -0.080 (0) + FeCl+2 4.760e-14 2.281e-14 -13.322 -13.642 -0.319 (0) + FeCl2+ 3.386e-15 2.817e-15 -14.470 -14.550 -0.080 (0) FeCl3 4.920e-18 4.974e-18 -17.308 -17.303 0.005 (0) F 1.106e-05 F- 1.054e-05 8.632e-06 -4.977 -5.064 -0.087 -1.47 MgF+ 4.269e-07 3.535e-07 -6.370 -6.452 -0.082 -10.49 - NaF 7.484e-08 7.566e-08 -7.126 -7.121 0.005 6.64 + NaF 7.485e-08 7.566e-08 -7.126 -7.121 0.005 6.64 FeF+ 1.586e-08 1.314e-08 -7.800 -7.882 -0.082 (0) HF 1.603e-09 1.621e-09 -8.795 -8.790 0.005 11.74 MnF+ 5.080e-10 4.226e-10 -9.294 -9.374 -0.080 (0) - FeF+2 1.540e-12 7.381e-13 -11.812 -12.132 -0.320 (0) + FeF+2 1.540e-12 7.381e-13 -11.812 -12.132 -0.319 (0) FeF2+ 2.577e-13 2.144e-13 -12.589 -12.669 -0.080 (0) HF2- 5.700e-14 4.721e-14 -13.244 -13.326 -0.082 21.37 - FeF3 2.765e-15 2.795e-15 -14.558 -14.554 0.005 (0) - SiF6-2 2.705e-30 1.296e-30 -29.568 -29.887 -0.320 41.99 + FeF3 2.765e-15 2.796e-15 -14.558 -14.554 0.005 (0) + SiF6-2 2.706e-30 1.296e-30 -29.568 -29.887 -0.319 41.99 Fe(2) 6.045e-04 Fe+2 3.062e-04 1.522e-04 -3.514 -3.818 -0.304 -22.73 - FeHCO3+ 2.576e-04 2.133e-04 -3.589 -3.671 -0.082 (0) + FeHCO3+ 2.576e-04 2.134e-04 -3.589 -3.671 -0.082 (0) FeHPO4 1.713e-05 1.732e-05 -4.766 -4.762 0.005 (0) FeCO3 1.084e-05 1.096e-05 -4.965 -4.960 0.005 (0) - FeH2PO4+ 7.213e-06 6.023e-06 -5.142 -5.220 -0.078 (0) - FeCl+ 4.479e-06 3.709e-06 -5.349 -5.431 -0.082 (0) - FeSO4 9.074e-07 9.173e-07 -6.042 -6.037 0.005 36.45 + FeH2PO4+ 7.213e-06 6.024e-06 -5.142 -5.220 -0.078 (0) + FeCl+ 4.479e-06 3.710e-06 -5.349 -5.431 -0.082 (0) + FeSO4 9.075e-07 9.173e-07 -6.042 -6.037 0.005 36.45 FeOH+ 1.267e-07 1.054e-07 -6.897 -6.977 -0.080 (0) FeF+ 1.586e-08 1.314e-08 -7.800 -7.882 -0.082 (0) Fe(OH)2 1.635e-12 1.653e-12 -11.786 -11.782 0.005 (0) - FeHSO4+ 1.132e-12 9.378e-13 -11.946 -12.028 -0.082 (0) + FeHSO4+ 1.132e-12 9.379e-13 -11.946 -12.028 -0.082 (0) Fe(OH)3- 4.048e-16 3.368e-16 -15.393 -15.473 -0.080 (0) Fe(3) 2.364e-06 Fe(OH)2+ 1.732e-06 1.447e-06 -5.761 -5.840 -0.078 (0) Fe(OH)3 6.272e-07 6.340e-07 -6.203 -6.198 0.005 (0) - FeOH+2 2.473e-09 1.185e-09 -8.607 -8.926 -0.320 (0) + FeOH+2 2.473e-09 1.185e-09 -8.607 -8.926 -0.319 (0) Fe(OH)4- 2.472e-09 2.064e-09 -8.607 -8.685 -0.078 (0) FeH2PO4+2 2.926e-12 1.423e-12 -11.534 -11.847 -0.313 (0) - FeF+2 1.540e-12 7.381e-13 -11.812 -12.132 -0.320 (0) + FeF+2 1.540e-12 7.381e-13 -11.812 -12.132 -0.319 (0) FeHPO4+ 3.905e-13 3.249e-13 -12.408 -12.488 -0.080 (0) Fe+3 2.633e-13 6.697e-14 -12.580 -13.174 -0.595 (0) FeF2+ 2.577e-13 2.144e-13 -12.589 -12.669 -0.080 (0) - FeCl+2 4.760e-14 2.281e-14 -13.322 -13.642 -0.320 (0) + FeCl+2 4.760e-14 2.281e-14 -13.322 -13.642 -0.319 (0) FeSO4+ 2.833e-14 2.357e-14 -13.548 -13.628 -0.080 (0) - FeCl2+ 3.385e-15 2.817e-15 -14.470 -14.550 -0.080 (0) - FeF3 2.765e-15 2.795e-15 -14.558 -14.554 0.005 (0) + FeCl2+ 3.386e-15 2.817e-15 -14.470 -14.550 -0.080 (0) + FeF3 2.765e-15 2.796e-15 -14.558 -14.554 0.005 (0) Fe2(OH)2+4 1.383e-15 6.782e-17 -14.859 -16.169 -1.309 (0) Fe(SO4)2- 2.586e-17 2.142e-17 -16.587 -16.669 -0.082 (0) - Fe3(OH)4+5 8.399e-18 7.556e-20 -17.076 -19.122 -2.046 (0) + Fe3(OH)4+5 8.398e-18 7.556e-20 -17.076 -19.122 -2.046 (0) FeCl3 4.920e-18 4.974e-18 -17.308 -17.303 0.005 (0) FeHSO4+2 2.203e-20 1.037e-20 -19.657 -19.984 -0.327 (0) H(0) 4.050e-25 @@ -11291,14 +11291,14 @@ Mg 1.782e-03 MgHPO4 1.289e-05 1.303e-05 -4.890 -4.885 0.005 (0) MgSO4 6.350e-06 6.489e-06 -5.197 -5.188 0.009 -13.67 MgH2PO4+ 1.879e-06 1.570e-06 -5.726 -5.804 -0.078 (0) - MgCO3 1.844e-06 1.864e-06 -5.734 -5.730 0.005 -17.07 + MgCO3 1.844e-06 1.864e-06 -5.734 -5.729 0.005 -17.07 MgF+ 4.269e-07 3.535e-07 -6.370 -6.452 -0.082 -10.49 MgPO4- 1.780e-07 1.486e-07 -6.750 -6.828 -0.078 (0) MgOH+ 6.060e-09 5.110e-09 -8.218 -8.292 -0.074 (0) Mg(SO4)2-2 2.364e-09 1.221e-09 -8.626 -8.913 -0.287 12.47 Mn(2) 2.720e-05 Mn+2 1.424e-05 7.077e-06 -4.847 -5.150 -0.304 -19.19 - MnHCO3+ 1.063e-05 8.842e-06 -4.974 -5.053 -0.080 (0) + MnHCO3+ 1.063e-05 8.843e-06 -4.974 -5.053 -0.080 (0) MnCO3 1.669e-06 1.688e-06 -5.777 -5.773 0.005 (0) MnCl+ 6.119e-07 5.091e-07 -6.213 -6.293 -0.080 -7.37 MnSO4 4.173e-08 4.218e-08 -7.380 -7.375 0.005 29.92 @@ -11315,20 +11315,20 @@ N(5) 1.556e-05 Mn(NO3)2 4.620e-15 4.670e-15 -14.335 -14.331 0.005 45.39 Na 1.845e-02 Na+ 1.832e-02 1.523e-02 -1.737 -1.817 -0.080 -2.08 - NaHCO3 1.218e-04 1.244e-04 -3.914 -3.905 0.009 31.84 - NaSO4- 1.133e-05 9.470e-06 -4.946 -5.024 -0.078 -11.83 + NaHCO3 1.218e-04 1.245e-04 -3.914 -3.905 0.009 31.84 + NaSO4- 1.133e-05 9.471e-06 -4.946 -5.024 -0.078 -11.83 NaHPO4- 1.016e-06 8.488e-07 -5.993 -6.071 -0.078 36.61 - NaF 7.484e-08 7.566e-08 -7.126 -7.121 0.005 6.64 + NaF 7.485e-08 7.566e-08 -7.126 -7.121 0.005 6.64 NaOH 3.188e-20 3.223e-20 -19.496 -19.492 0.005 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -47.571 -47.567 0.005 29.12 P 2.417e-04 H2PO4- 9.456e-05 7.897e-05 -4.024 -4.103 -0.078 33.69 - HPO4-2 5.964e-05 2.858e-05 -4.224 -4.544 -0.320 7.61 + HPO4-2 5.964e-05 2.858e-05 -4.224 -4.544 -0.319 7.61 CaHPO4 4.037e-05 4.081e-05 -4.394 -4.389 0.005 (0) FeHPO4 1.713e-05 1.732e-05 -4.766 -4.762 0.005 (0) MgHPO4 1.289e-05 1.303e-05 -4.890 -4.885 0.005 (0) - FeH2PO4+ 7.213e-06 6.023e-06 -5.142 -5.220 -0.078 (0) + FeH2PO4+ 7.213e-06 6.024e-06 -5.142 -5.220 -0.078 (0) CaH2PO4+ 6.251e-06 5.221e-06 -5.204 -5.282 -0.078 (0) MgH2PO4+ 1.879e-06 1.570e-06 -5.726 -5.804 -0.078 (0) NaHPO4- 1.016e-06 8.488e-07 -5.993 -6.071 -0.078 36.61 @@ -11336,36 +11336,36 @@ P 2.417e-04 MgPO4- 1.780e-07 1.486e-07 -6.750 -6.828 -0.078 (0) KHPO4- 1.970e-08 1.645e-08 -7.706 -7.784 -0.078 39.45 H3PO4 1.540e-09 1.557e-09 -8.812 -8.808 0.005 46.50 - PO4-3 3.514e-10 6.128e-11 -9.454 -10.213 -0.759 -20.82 + PO4-3 3.514e-10 6.128e-11 -9.454 -10.213 -0.758 -20.82 FeH2PO4+2 2.926e-12 1.423e-12 -11.534 -11.847 -0.313 (0) FeHPO4+ 3.905e-13 3.249e-13 -12.408 -12.488 -0.080 (0) S(6) 1.345e-04 SO4-2 9.200e-05 4.390e-05 -4.036 -4.358 -0.321 19.08 CaSO4 2.356e-05 2.381e-05 -4.628 -4.623 0.005 6.87 - NaSO4- 1.133e-05 9.470e-06 -4.946 -5.024 -0.078 -11.83 + NaSO4- 1.133e-05 9.471e-06 -4.946 -5.024 -0.078 -11.83 MgSO4 6.350e-06 6.489e-06 -5.197 -5.188 0.009 -13.67 - FeSO4 9.074e-07 9.173e-07 -6.042 -6.037 0.005 36.45 + FeSO4 9.075e-07 9.173e-07 -6.042 -6.037 0.005 36.45 KSO4- 2.233e-07 1.903e-07 -6.651 -6.721 -0.069 12.68 MnSO4 4.173e-08 4.218e-08 -7.380 -7.375 0.005 29.92 - AmmHSO4- 3.972e-08 3.321e-08 -7.401 -7.479 -0.078 -8.49 + AmmHSO4- 3.750e-08 3.136e-08 -7.426 -7.504 -0.078 -8.49 Mg(SO4)2-2 2.364e-09 1.221e-09 -8.626 -8.913 -0.287 12.47 HSO4- 6.189e-10 5.126e-10 -9.208 -9.290 -0.082 39.23 CaHSO4+ 2.524e-11 2.090e-11 -10.598 -10.680 -0.082 (0) - FeHSO4+ 1.132e-12 9.378e-13 -11.946 -12.028 -0.082 (0) + FeHSO4+ 1.132e-12 9.379e-13 -11.946 -12.028 -0.082 (0) FeSO4+ 2.833e-14 2.357e-14 -13.548 -13.628 -0.080 (0) Fe(SO4)2- 2.586e-17 2.142e-17 -16.587 -16.669 -0.082 (0) FeHSO4+2 2.203e-20 1.037e-20 -19.657 -19.984 -0.327 (0) Si 8.796e-04 H4SiO4 8.790e-04 8.886e-04 -3.056 -3.051 0.005 53.47 - H3SiO4- 6.005e-07 4.945e-07 -6.222 -6.306 -0.084 27.63 + H3SiO4- 6.004e-07 4.945e-07 -6.222 -6.306 -0.084 27.63 H2SiO4-2 1.682e-13 8.183e-14 -12.774 -13.087 -0.313 (0) - SiF6-2 2.705e-30 1.296e-30 -29.568 -29.887 -0.320 41.99 + SiF6-2 2.706e-30 1.296e-30 -29.568 -29.887 -0.319 41.99 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(284 K, 1 atm) - Amm(g) -9.05 -6.96 2.09 Amm + Amm(g) -9.07 -6.98 2.09 Amm Anhydrite -2.69 -6.83 -4.14 CaSO4 Aragonite 0.27 -7.99 -8.26 CaCO3 Arcanite -9.33 -11.42 -2.08 K2SO4 @@ -11419,7 +11419,7 @@ Initial solution 43. Elements Molality Moles Alkalinity 1.988e-02 1.988e-02 - Amm 4.521e-04 4.521e-04 + Amm 4.268e-04 4.268e-04 Ca 5.882e-03 5.882e-03 Cl 2.609e-02 2.609e-02 F 1.600e-05 1.600e-05 @@ -11437,20 +11437,20 @@ Initial solution 43. pH = 6.900 pe = 4.000 - Specific Conductance (µS/cm, 11°C) = 3164 + Specific Conductance (µS/cm, 11°C) = 3163 Density (g/cm³) = 1.00200 Volume (L) = 1.00140 Viscosity (mPa s) = 1.27731 Activity of water = 0.999 - Ionic strength (mol/kgw) = 5.227e-02 + Ionic strength (mol/kgw) = 5.225e-02 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 2.526e-02 Total CO2 (mol/kg) = 2.526e-02 Temperature (°C) = 11.40 - Electrical balance (eq) = -2.512e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -2.84 + Electrical balance (eq) = -2.537e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -2.87 Iterations = 10 (441 overall) - Total H = 1.110361e+02 + Total H = 1.110360e+02 Total O = 5.558074e+01 ----------------------------Distribution of species---------------------------- @@ -11461,69 +11461,69 @@ Initial solution 43. H+ 1.473e-07 1.259e-07 -6.832 -6.900 -0.068 0.00 OH- 3.251e-08 2.640e-08 -7.488 -7.578 -0.090 -4.67 H2O 5.551e+01 9.985e-01 1.744 -0.001 0.000 18.02 -Amm 4.521e-04 - AmmH+ 4.515e-04 3.618e-04 -3.345 -3.442 -0.096 17.39 - Amm 5.904e-07 5.975e-07 -6.229 -6.224 0.005 23.62 - AmmHSO4- 4.934e-08 4.096e-08 -7.307 -7.388 -0.081 -8.00 +Amm 4.268e-04 + AmmH+ 4.262e-04 3.416e-04 -3.370 -3.466 -0.096 17.39 + Amm 5.574e-07 5.641e-07 -6.254 -6.249 0.005 23.62 + AmmHSO4- 4.659e-08 3.867e-08 -7.332 -7.413 -0.081 -8.00 C(4) 2.526e-02 HCO3- 1.901e-02 1.577e-02 -1.721 -1.802 -0.081 23.30 CO2 5.559e-03 5.603e-03 -2.255 -2.252 0.003 33.74 - MgHCO3+ 2.241e-04 1.831e-04 -3.650 -3.737 -0.088 5.09 + MgHCO3+ 2.241e-04 1.831e-04 -3.649 -3.737 -0.088 5.09 NaHCO3 1.874e-04 1.919e-04 -3.727 -3.717 0.010 31.85 FeHCO3+ 1.283e-04 1.055e-04 -3.892 -3.977 -0.085 (0) - CaHCO3+ 1.054e-04 8.788e-05 -3.977 -4.056 -0.079 122.10 + CaHCO3+ 1.054e-04 8.789e-05 -3.977 -4.056 -0.079 122.10 CaCO3 1.567e-05 1.586e-05 -4.805 -4.800 0.005 -14.65 - CO3-2 8.962e-06 4.238e-06 -5.048 -5.373 -0.325 -5.22 - MnHCO3+ 8.564e-06 7.073e-06 -5.067 -5.150 -0.083 (0) - FeCO3 6.722e-06 6.803e-06 -5.173 -5.167 0.005 (0) - MgCO3 3.350e-06 3.391e-06 -5.475 -5.470 0.005 -17.07 + CO3-2 8.961e-06 4.238e-06 -5.048 -5.373 -0.325 -5.22 + MnHCO3+ 8.565e-06 7.074e-06 -5.067 -5.150 -0.083 (0) + FeCO3 6.722e-06 6.804e-06 -5.172 -5.167 0.005 (0) + MgCO3 3.351e-06 3.391e-06 -5.475 -5.470 0.005 -17.07 KHCO3 2.898e-06 2.901e-06 -5.538 -5.537 0.000 40.93 MnCO3 1.674e-06 1.695e-06 -5.776 -5.771 0.005 (0) - (CO2)2 3.502e-07 3.545e-07 -6.456 -6.450 0.005 67.48 + (CO2)2 3.503e-07 3.545e-07 -6.456 -6.450 0.005 67.48 Ca 5.882e-03 - Ca+2 5.713e-03 2.711e-03 -2.243 -2.567 -0.324 -17.93 - CaHCO3+ 1.054e-04 8.788e-05 -3.977 -4.056 -0.079 122.10 + Ca+2 5.713e-03 2.712e-03 -2.243 -2.567 -0.324 -17.93 + CaHCO3+ 1.054e-04 8.789e-05 -3.977 -4.056 -0.079 122.10 CaHPO4 3.701e-05 3.746e-05 -4.432 -4.426 0.005 (0) CaCO3 1.567e-05 1.586e-05 -4.805 -4.800 0.005 -14.65 - CaSO4 5.371e-06 5.436e-06 -5.270 -5.265 0.005 6.87 + CaSO4 5.372e-06 5.437e-06 -5.270 -5.265 0.005 6.87 CaH2PO4+ 4.592e-06 3.808e-06 -5.338 -5.419 -0.081 (0) - CaPO4- 6.489e-07 5.381e-07 -6.188 -6.269 -0.081 (0) + CaPO4- 6.489e-07 5.382e-07 -6.188 -6.269 -0.081 (0) CaOH+ 4.341e-09 3.569e-09 -8.362 -8.447 -0.085 (0) - CaHSO4+ 4.605e-12 3.786e-12 -11.337 -11.422 -0.085 (0) + CaHSO4+ 4.605e-12 3.787e-12 -11.337 -11.422 -0.085 (0) Cl 2.609e-02 Cl- 2.609e-02 2.126e-02 -1.584 -1.672 -0.089 17.63 - FeCl+ 2.388e-06 1.964e-06 -5.622 -5.707 -0.085 (0) + FeCl+ 2.389e-06 1.964e-06 -5.622 -5.707 -0.085 (0) MnCl+ 5.279e-07 4.360e-07 -6.277 -6.361 -0.083 -7.41 MnCl2 3.998e-09 4.046e-09 -8.398 -8.393 0.005 106.54 - HCl 9.531e-10 1.003e-09 -9.021 -8.999 0.022 (0) + HCl 9.532e-10 1.003e-09 -9.021 -8.999 0.022 (0) MnCl3- 2.869e-11 2.369e-11 -10.542 -10.625 -0.083 44.08 FeCl+2 2.571e-14 1.196e-14 -13.590 -13.922 -0.332 (0) FeCl2+ 2.161e-15 1.785e-15 -14.665 -14.748 -0.083 (0) - FeCl3 3.749e-18 3.794e-18 -17.426 -17.421 0.005 (0) + FeCl3 3.749e-18 3.795e-18 -17.426 -17.421 0.005 (0) F 1.600e-05 F- 1.506e-05 1.223e-05 -4.822 -4.913 -0.090 -1.46 - MgF+ 7.850e-07 6.449e-07 -6.105 -6.191 -0.085 -10.49 + MgF+ 7.850e-07 6.449e-07 -6.105 -6.190 -0.085 -10.49 NaF 1.457e-07 1.475e-07 -6.837 -6.831 0.005 6.63 - FeF+ 9.953e-09 8.183e-09 -8.002 -8.087 -0.085 (0) + FeF+ 9.953e-09 8.184e-09 -8.002 -8.087 -0.085 (0) HF 1.799e-09 1.821e-09 -8.745 -8.740 0.005 11.74 MnF+ 5.157e-10 4.259e-10 -9.288 -9.371 -0.083 (0) FeF+2 9.806e-13 4.563e-13 -12.008 -12.341 -0.332 (0) - FeF2+ 2.270e-13 1.875e-13 -12.644 -12.727 -0.083 (0) + FeF2+ 2.271e-13 1.875e-13 -12.644 -12.727 -0.083 (0) HF2- 9.129e-14 7.506e-14 -13.040 -13.125 -0.085 21.37 - FeF3 3.421e-15 3.463e-15 -14.466 -14.461 0.005 (0) - SiF6-2 8.164e-30 3.798e-30 -29.088 -29.420 -0.332 42.02 + FeF3 3.422e-15 3.463e-15 -14.466 -14.461 0.005 (0) + SiF6-2 8.164e-30 3.799e-30 -29.088 -29.420 -0.332 42.02 Fe(2) 2.875e-04 Fe+2 1.383e-04 6.692e-05 -3.859 -4.174 -0.315 -22.72 FeHCO3+ 1.283e-04 1.055e-04 -3.892 -3.977 -0.085 (0) - FeHPO4 8.655e-06 8.760e-06 -5.063 -5.058 0.005 (0) - FeCO3 6.722e-06 6.803e-06 -5.173 -5.167 0.005 (0) + FeHPO4 8.655e-06 8.760e-06 -5.063 -5.057 0.005 (0) + FeCO3 6.722e-06 6.804e-06 -5.172 -5.167 0.005 (0) FeH2PO4+ 2.921e-06 2.422e-06 -5.535 -5.616 -0.081 (0) - FeCl+ 2.388e-06 1.964e-06 -5.622 -5.707 -0.085 (0) - FeSO4 1.137e-07 1.150e-07 -6.944 -6.939 0.005 36.61 + FeCl+ 2.389e-06 1.964e-06 -5.622 -5.707 -0.085 (0) + FeSO4 1.137e-07 1.151e-07 -6.944 -6.939 0.005 36.61 FeOH+ 7.007e-08 5.787e-08 -7.154 -7.238 -0.083 (0) - FeF+ 9.953e-09 8.183e-09 -8.002 -8.087 -0.085 (0) + FeF+ 9.953e-09 8.184e-09 -8.002 -8.087 -0.085 (0) Fe(OH)2 1.118e-12 1.131e-12 -11.952 -11.946 0.005 (0) - FeHSO4+ 1.136e-13 9.344e-14 -12.944 -13.029 -0.085 (0) + FeHSO4+ 1.137e-13 9.345e-14 -12.944 -13.029 -0.085 (0) Fe(OH)3- 3.509e-16 2.898e-16 -15.455 -15.538 -0.083 (0) Fe(3) 1.737e-06 Fe(OH)2+ 1.195e-06 9.910e-07 -5.923 -6.004 -0.081 (0) @@ -11532,53 +11532,53 @@ Fe(3) 1.737e-06 FeOH+2 1.392e-09 6.478e-10 -8.856 -9.189 -0.332 (0) FeH2PO4+2 1.203e-12 5.689e-13 -11.920 -12.245 -0.325 (0) FeF+2 9.806e-13 4.563e-13 -12.008 -12.341 -0.332 (0) - FeF2+ 2.270e-13 1.875e-13 -12.644 -12.727 -0.083 (0) + FeF2+ 2.271e-13 1.875e-13 -12.644 -12.727 -0.083 (0) FeHPO4+ 1.971e-13 1.628e-13 -12.705 -12.788 -0.083 (0) Fe+3 1.204e-13 2.927e-14 -12.919 -13.534 -0.614 (0) FeCl+2 2.571e-14 1.196e-14 -13.590 -13.922 -0.332 (0) - FeSO4+ 3.556e-15 2.937e-15 -14.449 -14.532 -0.083 (0) - FeF3 3.421e-15 3.463e-15 -14.466 -14.461 0.005 (0) + FeSO4+ 3.557e-15 2.938e-15 -14.449 -14.532 -0.083 (0) + FeF3 3.422e-15 3.463e-15 -14.466 -14.461 0.005 (0) FeCl2+ 2.161e-15 1.785e-15 -14.665 -14.748 -0.083 (0) - Fe2(OH)2+4 4.665e-16 2.035e-17 -15.331 -16.691 -1.360 (0) - FeCl3 3.749e-18 3.794e-18 -17.426 -17.421 0.005 (0) - Fe3(OH)4+5 2.095e-18 1.569e-20 -17.679 -19.804 -2.125 (0) - Fe(SO4)2- 9.274e-19 7.625e-19 -18.033 -18.118 -0.085 (0) + Fe2(OH)2+4 4.664e-16 2.035e-17 -15.331 -16.691 -1.360 (0) + FeCl3 3.749e-18 3.795e-18 -17.426 -17.421 0.005 (0) + Fe3(OH)4+5 2.094e-18 1.570e-20 -17.679 -19.804 -2.125 (0) + Fe(SO4)2- 9.276e-19 7.627e-19 -18.033 -18.118 -0.085 (0) FeHSO4+2 2.246e-21 1.027e-21 -20.649 -20.989 -0.340 (0) H(0) 2.555e-25 H2 1.278e-25 1.293e-25 -24.894 -24.888 0.005 28.62 K 6.414e-04 K+ 6.383e-04 5.192e-04 -3.195 -3.285 -0.090 8.62 KHCO3 2.898e-06 2.901e-06 -5.538 -5.537 0.000 40.93 - KSO4- 1.127e-07 9.565e-08 -6.948 -7.019 -0.071 12.67 + KSO4- 1.127e-07 9.566e-08 -6.948 -7.019 -0.071 12.67 KHPO4- 4.014e-08 3.329e-08 -7.396 -7.478 -0.081 39.47 Mg 2.377e-03 Mg+2 2.124e-03 1.033e-03 -2.673 -2.986 -0.313 -20.84 - MgHCO3+ 2.241e-04 1.831e-04 -3.650 -3.737 -0.088 5.09 + MgHCO3+ 2.241e-04 1.831e-04 -3.649 -3.737 -0.088 5.09 MgHPO4 1.907e-05 1.930e-05 -4.720 -4.714 0.005 (0) - MgCO3 3.350e-06 3.391e-06 -5.475 -5.470 0.005 -17.07 + MgCO3 3.351e-06 3.391e-06 -5.475 -5.470 0.005 -17.07 MgSO4 2.330e-06 2.387e-06 -5.633 -5.622 0.010 -13.73 MgH2PO4+ 2.229e-06 1.848e-06 -5.652 -5.733 -0.081 (0) - MgF+ 7.850e-07 6.449e-07 -6.105 -6.191 -0.085 -10.49 + MgF+ 7.850e-07 6.449e-07 -6.105 -6.190 -0.085 -10.49 MgPO4- 3.336e-07 2.766e-07 -6.477 -6.558 -0.081 (0) MgOH+ 9.807e-09 8.217e-09 -8.008 -8.085 -0.077 (0) - Mg(SO4)2-2 2.550e-10 1.286e-10 -9.594 -9.891 -0.297 13.07 + Mg(SO4)2-2 2.550e-10 1.286e-10 -9.593 -9.891 -0.297 13.07 Mn(2) 2.118e-05 Mn+2 1.040e-05 5.034e-06 -4.983 -5.298 -0.315 -19.11 - MnHCO3+ 8.564e-06 7.073e-06 -5.067 -5.150 -0.083 (0) + MnHCO3+ 8.565e-06 7.074e-06 -5.067 -5.150 -0.083 (0) MnCO3 1.674e-06 1.695e-06 -5.776 -5.771 0.005 (0) MnCl+ 5.279e-07 4.360e-07 -6.277 -6.361 -0.083 -7.41 - MnSO4 8.455e-09 8.557e-09 -8.073 -8.068 0.005 29.99 + MnSO4 8.456e-09 8.558e-09 -8.073 -8.068 0.005 29.99 MnCl2 3.998e-09 4.046e-09 -8.398 -8.393 0.005 106.54 MnF+ 5.157e-10 4.259e-10 -9.288 -9.371 -0.083 (0) MnOH+ 3.889e-10 3.212e-10 -9.410 -9.493 -0.083 (0) MnCl3- 2.869e-11 2.369e-11 -10.542 -10.625 -0.083 44.08 - Mn(NO3)2 7.780e-16 7.874e-16 -15.109 -15.104 0.005 45.43 + Mn(NO3)2 7.780e-16 7.875e-16 -15.109 -15.104 0.005 45.43 Mn(OH)3- 4.820e-20 3.981e-20 -19.317 -19.400 -0.083 (0) -Mn(3) 7.984e-28 - Mn+3 7.984e-28 1.941e-28 -27.098 -27.712 -0.614 (0) +Mn(3) 7.983e-28 + Mn+3 7.983e-28 1.941e-28 -27.098 -27.712 -0.614 (0) N(5) 7.646e-06 NO3- 7.646e-06 6.169e-06 -5.117 -5.210 -0.093 28.04 - Mn(NO3)2 7.780e-16 7.874e-16 -15.109 -15.104 0.005 45.43 + Mn(NO3)2 7.780e-16 7.875e-16 -15.109 -15.104 0.005 45.43 Na 2.557e-02 Na+ 2.538e-02 2.095e-02 -1.596 -1.679 -0.083 -2.08 NaHCO3 1.874e-04 1.919e-04 -3.727 -3.717 0.010 31.85 @@ -11593,45 +11593,45 @@ P 2.349e-04 HPO4-2 7.067e-05 3.288e-05 -4.151 -4.483 -0.332 7.65 CaHPO4 3.701e-05 3.746e-05 -4.432 -4.426 0.005 (0) MgHPO4 1.907e-05 1.930e-05 -4.720 -4.714 0.005 (0) - FeHPO4 8.655e-06 8.760e-06 -5.063 -5.058 0.005 (0) + FeHPO4 8.655e-06 8.760e-06 -5.063 -5.057 0.005 (0) CaH2PO4+ 4.592e-06 3.808e-06 -5.338 -5.419 -0.081 (0) FeH2PO4+ 2.921e-06 2.422e-06 -5.535 -5.616 -0.081 (0) MgH2PO4+ 2.229e-06 1.848e-06 -5.652 -5.733 -0.081 (0) NaHPO4- 1.620e-06 1.343e-06 -5.790 -5.872 -0.081 36.92 - CaPO4- 6.489e-07 5.381e-07 -6.188 -6.269 -0.081 (0) + CaPO4- 6.489e-07 5.382e-07 -6.188 -6.269 -0.081 (0) MgPO4- 3.336e-07 2.766e-07 -6.477 -6.558 -0.081 (0) KHPO4- 4.014e-08 3.329e-08 -7.396 -7.478 -0.081 39.47 H3PO4 1.116e-09 1.129e-09 -8.952 -8.947 0.005 46.50 - PO4-3 5.469e-10 8.857e-11 -9.262 -10.053 -0.791 -20.73 + PO4-3 5.468e-10 8.857e-11 -9.262 -10.053 -0.791 -20.73 FeH2PO4+2 1.203e-12 5.689e-13 -11.920 -12.245 -0.325 (0) FeHPO4+ 1.971e-13 1.628e-13 -12.705 -12.788 -0.083 (0) S(6) 3.956e-05 - SO4-2 2.709e-05 1.255e-05 -4.567 -4.902 -0.334 19.41 - CaSO4 5.371e-06 5.436e-06 -5.270 -5.265 0.005 6.87 + SO4-2 2.709e-05 1.255e-05 -4.567 -4.901 -0.334 19.41 + CaSO4 5.372e-06 5.437e-06 -5.270 -5.265 0.005 6.87 NaSO4- 4.480e-06 3.719e-06 -5.349 -5.430 -0.081 -11.33 MgSO4 2.330e-06 2.387e-06 -5.633 -5.622 0.010 -13.73 - FeSO4 1.137e-07 1.150e-07 -6.944 -6.939 0.005 36.61 - KSO4- 1.127e-07 9.565e-08 -6.948 -7.019 -0.071 12.67 - AmmHSO4- 4.934e-08 4.096e-08 -7.307 -7.388 -0.081 -8.00 - MnSO4 8.455e-09 8.557e-09 -8.073 -8.068 0.005 29.99 - Mg(SO4)2-2 2.550e-10 1.286e-10 -9.594 -9.891 -0.297 13.07 - HSO4- 1.413e-10 1.161e-10 -9.850 -9.935 -0.085 39.22 - CaHSO4+ 4.605e-12 3.786e-12 -11.337 -11.422 -0.085 (0) - FeHSO4+ 1.136e-13 9.344e-14 -12.944 -13.029 -0.085 (0) - FeSO4+ 3.556e-15 2.937e-15 -14.449 -14.532 -0.083 (0) - Fe(SO4)2- 9.274e-19 7.625e-19 -18.033 -18.118 -0.085 (0) + FeSO4 1.137e-07 1.151e-07 -6.944 -6.939 0.005 36.61 + KSO4- 1.127e-07 9.566e-08 -6.948 -7.019 -0.071 12.67 + AmmHSO4- 4.659e-08 3.867e-08 -7.332 -7.413 -0.081 -8.00 + MnSO4 8.456e-09 8.558e-09 -8.073 -8.068 0.005 29.99 + Mg(SO4)2-2 2.550e-10 1.286e-10 -9.593 -9.891 -0.297 13.07 + HSO4- 1.413e-10 1.162e-10 -9.850 -9.935 -0.085 39.22 + CaHSO4+ 4.605e-12 3.787e-12 -11.337 -11.422 -0.085 (0) + FeHSO4+ 1.137e-13 9.345e-14 -12.944 -13.029 -0.085 (0) + FeSO4+ 3.557e-15 2.938e-15 -14.449 -14.532 -0.083 (0) + Fe(SO4)2- 9.276e-19 7.627e-19 -18.033 -18.118 -0.085 (0) FeHSO4+2 2.246e-21 1.027e-21 -20.649 -20.989 -0.340 (0) Si 7.910e-04 H4SiO4 7.903e-04 7.999e-04 -3.102 -3.097 0.005 53.48 - H3SiO4- 6.833e-07 5.581e-07 -6.165 -6.253 -0.088 27.63 + H3SiO4- 6.832e-07 5.581e-07 -6.165 -6.253 -0.088 27.63 H2SiO4-2 2.440e-13 1.154e-13 -12.613 -12.938 -0.325 (0) - SiF6-2 8.164e-30 3.798e-30 -29.088 -29.420 -0.332 42.02 + SiF6-2 8.164e-30 3.799e-30 -29.088 -29.420 -0.332 42.02 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(284 K, 1 atm) - Amm(g) -8.32 -6.22 2.10 Amm + Amm(g) -8.34 -6.25 2.10 Amm Anhydrite -3.33 -7.47 -4.14 CaSO4 Aragonite 0.32 -7.94 -8.26 CaCO3 Arcanite -9.39 -11.47 -2.08 K2SO4 @@ -11685,7 +11685,7 @@ Initial solution 44. Elements Molality Moles Alkalinity 1.479e-03 1.479e-03 - Amm 2.040e-05 2.040e-05 + Amm 1.926e-05 1.926e-05 Ca 5.914e-04 5.914e-04 Cl 2.755e-04 2.755e-04 F 9.966e-06 9.966e-06 @@ -11709,13 +11709,13 @@ Initial solution 44. Volume (L) = 1.00012 Viscosity (mPa s) = 1.43350 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.646e-03 + Ionic strength (mol/kgw) = 2.645e-03 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 1.560e-03 Total CO2 (mol/kg) = 1.560e-03 Temperature (°C) = 6.90 - Electrical balance (eq) = -3.370e-04 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -9.15 + Electrical balance (eq) = -3.381e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -9.18 Iterations = 8 (449 overall) Total H = 1.110140e+02 Total O = 5.551143e+01 @@ -11734,10 +11734,10 @@ Initial solution 44. OH- 1.178e-07 1.114e-07 -6.929 -6.953 -0.024 -5.29 H+ 2.100e-08 1.995e-08 -7.678 -7.700 -0.022 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.02 -Amm 2.040e-05 - AmmH+ 2.025e-05 1.914e-05 -4.694 -4.718 -0.024 16.79 - Amm 1.396e-07 1.397e-07 -6.855 -6.855 0.000 23.22 - AmmHSO4- 1.571e-08 1.489e-08 -7.804 -7.827 -0.023 -24.24 +Amm 1.926e-05 + AmmH+ 1.912e-05 1.807e-05 -4.719 -4.743 -0.024 16.79 + Amm 1.318e-07 1.319e-07 -6.880 -6.880 0.000 23.22 + AmmHSO4- 1.483e-08 1.406e-08 -7.829 -7.852 -0.023 -24.24 C(4) 1.560e-03 HCO3- 1.466e-03 1.389e-03 -2.834 -2.857 -0.023 22.34 CO2 8.663e-05 8.667e-05 -4.062 -4.062 0.000 33.48 @@ -11754,19 +11754,19 @@ C(4) 1.560e-03 KHCO3 7.519e-09 7.519e-09 -8.124 -8.124 0.000 40.90 (CO2)2 7.094e-11 7.098e-11 -10.149 -10.149 0.000 66.97 Ca 5.914e-04 - Ca+2 5.818e-04 4.689e-04 -3.235 -3.329 -0.094 -18.50 - CaSO4 7.029e-06 7.033e-06 -5.153 -5.153 0.000 6.59 + Ca+2 5.818e-04 4.690e-04 -3.235 -3.329 -0.094 -18.50 + CaSO4 7.029e-06 7.034e-06 -5.153 -5.153 0.000 6.59 CaCO3 1.303e-06 1.303e-06 -5.885 -5.885 0.000 -14.67 CaHCO3+ 1.137e-06 1.078e-06 -5.944 -5.967 -0.023 121.70 CaHPO4 1.216e-07 1.217e-07 -6.915 -6.915 0.000 (0) CaPO4- 1.059e-08 1.004e-08 -7.975 -7.998 -0.023 (0) - CaOH+ 4.120e-09 3.900e-09 -8.385 -8.409 -0.024 (0) + CaOH+ 4.121e-09 3.900e-09 -8.385 -8.409 -0.024 (0) CaH2PO4+ 2.123e-09 2.011e-09 -8.673 -8.696 -0.023 (0) - CaHSO4+ 7.831e-13 7.412e-13 -12.106 -12.130 -0.024 (0) + CaHSO4+ 7.831e-13 7.413e-13 -12.106 -12.130 -0.024 (0) Cl 2.755e-04 Cl- 2.755e-04 2.607e-04 -3.560 -3.584 -0.024 17.15 MnCl+ 1.941e-09 1.839e-09 -8.712 -8.735 -0.024 -9.62 - FeCl+ 1.640e-10 1.553e-10 -9.785 -9.809 -0.024 (0) + FeCl+ 1.641e-10 1.553e-10 -9.785 -9.809 -0.024 (0) HCl 2.000e-12 2.005e-12 -11.699 -11.698 0.001 (0) MnCl2 2.091e-13 2.092e-13 -12.680 -12.679 0.000 115.75 MnCl3- 1.586e-17 1.502e-17 -16.800 -16.823 -0.024 43.96 @@ -11783,7 +11783,7 @@ F 9.966e-06 HF2- 6.515e-15 6.167e-15 -14.186 -14.210 -0.024 20.80 FeF+2 1.974e-15 1.590e-15 -14.705 -14.799 -0.094 (0) FeF2+ 4.990e-16 4.727e-16 -15.302 -15.325 -0.024 (0) - FeF3 6.587e-18 6.592e-18 -17.181 -17.181 0.000 (0) + FeF3 6.588e-18 6.592e-18 -17.181 -17.181 0.000 (0) SiF6-2 2.159e-35 1.739e-35 -34.666 -34.760 -0.094 40.79 Fe(2) 6.272e-07 Fe+2 5.341e-07 4.315e-07 -6.272 -6.365 -0.093 -23.60 @@ -11792,12 +11792,12 @@ Fe(2) 6.272e-07 FeSO4 5.254e-09 5.258e-09 -8.279 -8.279 0.000 44.48 FeOH+ 1.711e-09 1.620e-09 -8.767 -8.790 -0.024 (0) FeHPO4 1.165e-09 1.166e-09 -8.934 -8.933 0.000 (0) - FeCl+ 1.640e-10 1.553e-10 -9.785 -9.809 -0.024 (0) - FeH2PO4+ 5.544e-11 5.253e-11 -10.256 -10.280 -0.023 (0) + FeCl+ 1.641e-10 1.553e-10 -9.785 -9.809 -0.024 (0) + FeH2PO4+ 5.544e-11 5.254e-11 -10.256 -10.280 -0.023 (0) FeF+ 4.282e-11 4.053e-11 -10.368 -10.392 -0.024 (0) Fe(OH)2 1.293e-13 1.293e-13 -12.889 -12.888 0.000 (0) FeHSO4+ 7.206e-16 6.821e-16 -15.142 -15.166 -0.024 (0) - Fe(OH)3- 2.104e-16 1.993e-16 -15.677 -15.701 -0.024 (0) + Fe(OH)3- 2.104e-16 1.993e-16 -15.677 -15.700 -0.024 (0) Fe(3) 4.653e-07 Fe(OH)3 3.321e-07 3.323e-07 -6.479 -6.479 0.000 (0) Fe(OH)2+ 1.258e-07 1.192e-07 -6.900 -6.924 -0.023 (0) @@ -11809,12 +11809,12 @@ Fe(3) 4.653e-07 FeSO4+ 1.056e-16 1.000e-16 -15.976 -16.000 -0.024 (0) FeHPO4+ 1.474e-17 1.397e-17 -16.831 -16.855 -0.024 (0) FeH2PO4+2 1.162e-17 9.373e-18 -16.935 -17.028 -0.094 (0) - FeF3 6.587e-18 6.592e-18 -17.181 -17.181 0.000 (0) + FeF3 6.588e-18 6.592e-18 -17.181 -17.181 0.000 (0) FeCl+2 7.609e-19 6.127e-19 -18.119 -18.213 -0.094 (0) - Fe(SO4)2- 2.089e-19 1.977e-19 -18.680 -18.704 -0.024 (0) + Fe(SO4)2- 2.089e-19 1.978e-19 -18.680 -18.704 -0.024 (0) Fe2(OH)2+4 3.198e-20 1.328e-20 -19.495 -19.877 -0.382 (0) FeCl2+ 1.387e-21 1.314e-21 -20.858 -20.881 -0.024 (0) - Fe3(OH)4+5 7.727e-24 1.957e-24 -23.112 -23.708 -0.596 (0) + Fe3(OH)4+5 7.726e-24 1.958e-24 -23.112 -23.708 -0.596 (0) FeHSO4+2 7.090e-24 5.692e-24 -23.149 -23.245 -0.095 (0) FeCl3 3.424e-26 3.426e-26 -25.465 -25.465 0.000 (0) H(0) 6.825e-27 @@ -11827,7 +11827,7 @@ K 1.755e-05 Mg 9.791e-05 Mg+2 9.524e-05 7.691e-05 -4.021 -4.114 -0.093 -21.05 MgHCO3+ 1.264e-06 1.196e-06 -5.898 -5.922 -0.024 4.74 - MgSO4 1.225e-06 1.227e-06 -5.912 -5.911 0.001 -16.35 + MgSO4 1.226e-06 1.227e-06 -5.912 -5.911 0.001 -16.35 MgCO3 1.146e-07 1.146e-07 -6.941 -6.941 0.000 -17.07 MgF+ 3.555e-08 3.366e-08 -7.449 -7.473 -0.024 -10.64 MgHPO4 2.697e-08 2.699e-08 -7.569 -7.569 0.000 (0) @@ -11839,7 +11839,7 @@ Mn(2) 2.676e-06 Mn+2 2.143e-06 1.731e-06 -5.669 -5.762 -0.093 -21.23 MnCO3 2.835e-07 2.837e-07 -6.547 -6.547 0.000 (0) MnHCO3+ 2.263e-07 2.143e-07 -6.645 -6.669 -0.024 (0) - MnSO4 2.076e-08 2.077e-08 -7.683 -7.682 0.000 33.31 + MnSO4 2.076e-08 2.078e-08 -7.683 -7.682 0.000 33.31 MnCl+ 1.941e-09 1.839e-09 -8.712 -8.735 -0.024 -9.62 MnOH+ 4.894e-10 4.636e-10 -9.310 -9.334 -0.024 (0) MnF+ 1.188e-10 1.125e-10 -9.925 -9.949 -0.024 (0) @@ -11856,7 +11856,7 @@ N(5) 4.133e-06 Mn(NO3)2 1.099e-16 1.099e-16 -15.959 -15.959 0.000 47.36 Na 2.738e-04 Na+ 2.733e-04 2.588e-04 -3.563 -3.587 -0.024 -2.74 - NaSO4- 3.536e-07 3.351e-07 -6.451 -6.475 -0.023 -23.51 + NaSO4- 3.537e-07 3.352e-07 -6.451 -6.475 -0.023 -23.51 NaHCO3 1.809e-07 1.811e-07 -6.743 -6.742 0.001 31.88 NaF 1.398e-09 1.399e-09 -8.855 -8.854 0.000 6.35 NaHPO4- 3.613e-10 3.424e-10 -9.442 -9.465 -0.023 34.10 @@ -11864,7 +11864,7 @@ Na 2.738e-04 O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -45.666 -45.666 0.000 28.55 P 1.265e-06 - HPO4-2 8.427e-07 6.785e-07 -6.074 -6.168 -0.094 7.08 + HPO4-2 8.426e-07 6.785e-07 -6.074 -6.168 -0.094 7.08 H2PO4- 2.564e-07 2.429e-07 -6.591 -6.615 -0.023 33.59 CaHPO4 1.216e-07 1.217e-07 -6.915 -6.915 0.000 (0) MgHPO4 2.697e-08 2.699e-08 -7.569 -7.569 0.000 (0) @@ -11874,7 +11874,7 @@ P 1.265e-06 FeHPO4 1.165e-09 1.166e-09 -8.934 -8.933 0.000 (0) MgH2PO4+ 4.433e-10 4.201e-10 -9.353 -9.377 -0.023 (0) NaHPO4- 3.613e-10 3.424e-10 -9.442 -9.465 -0.023 34.10 - FeH2PO4+ 5.544e-11 5.253e-11 -10.256 -10.280 -0.023 (0) + FeH2PO4+ 5.544e-11 5.254e-11 -10.256 -10.280 -0.023 (0) KHPO4- 2.314e-11 2.192e-11 -10.636 -10.659 -0.023 39.77 PO4-3 1.711e-11 1.043e-11 -10.767 -10.982 -0.215 -21.73 H3PO4 5.668e-13 5.671e-13 -12.247 -12.246 0.000 46.09 @@ -11882,19 +11882,19 @@ P 1.265e-06 FeH2PO4+2 1.162e-17 9.373e-18 -16.935 -17.028 -0.094 (0) S(6) 1.297e-04 SO4-2 1.211e-04 9.746e-05 -3.917 -4.011 -0.094 12.67 - CaSO4 7.029e-06 7.033e-06 -5.153 -5.153 0.000 6.59 - MgSO4 1.225e-06 1.227e-06 -5.912 -5.911 0.001 -16.35 - NaSO4- 3.536e-07 3.351e-07 -6.451 -6.475 -0.023 -23.51 + CaSO4 7.029e-06 7.034e-06 -5.153 -5.153 0.000 6.59 + MgSO4 1.226e-06 1.227e-06 -5.912 -5.911 0.001 -16.35 + NaSO4- 3.537e-07 3.352e-07 -6.451 -6.475 -0.023 -23.51 KSO4- 2.493e-08 2.365e-08 -7.603 -7.626 -0.023 11.84 - MnSO4 2.076e-08 2.077e-08 -7.683 -7.682 0.000 33.31 - AmmHSO4- 1.571e-08 1.489e-08 -7.804 -7.827 -0.023 -24.24 + MnSO4 2.076e-08 2.078e-08 -7.683 -7.682 0.000 33.31 + AmmHSO4- 1.483e-08 1.406e-08 -7.829 -7.852 -0.023 -24.24 FeSO4 5.254e-09 5.258e-09 -8.279 -8.279 0.000 44.48 Mg(SO4)2-2 6.966e-10 5.647e-10 -9.157 -9.248 -0.091 -3.62 HSO4- 1.389e-10 1.315e-10 -9.857 -9.881 -0.024 38.50 - CaHSO4+ 7.831e-13 7.412e-13 -12.106 -12.130 -0.024 (0) + CaHSO4+ 7.831e-13 7.413e-13 -12.106 -12.130 -0.024 (0) FeHSO4+ 7.206e-16 6.821e-16 -15.142 -15.166 -0.024 (0) FeSO4+ 1.056e-16 1.000e-16 -15.976 -16.000 -0.024 (0) - Fe(SO4)2- 2.089e-19 1.977e-19 -18.680 -18.704 -0.024 (0) + Fe(SO4)2- 2.089e-19 1.978e-19 -18.680 -18.704 -0.024 (0) FeHSO4+2 7.090e-24 5.692e-24 -23.149 -23.245 -0.095 (0) Si 1.796e-05 H4SiO4 1.790e-05 1.791e-05 -4.747 -4.747 0.000 54.11 @@ -11906,7 +11906,7 @@ Si 1.796e-05 Phase SI** log IAP log K(280 K, 1 atm) - Amm(g) -9.06 -6.85 2.20 Amm + Amm(g) -9.08 -6.88 2.20 Amm Anhydrite -3.25 -7.34 -4.09 CaSO4 Aragonite -0.77 -9.01 -8.24 CaCO3 Arcanite -11.41 -13.57 -2.17 K2SO4 @@ -11960,7 +11960,7 @@ Initial solution 45. Elements Molality Moles Alkalinity 1.639e-07 1.639e-07 - Amm 2.353e-04 2.353e-04 + Amm 2.222e-04 2.222e-04 Ca 3.019e-05 3.019e-05 Cl 2.931e-04 2.931e-04 F 2.160e-06 2.160e-06 @@ -11984,15 +11984,15 @@ Initial solution 45. Volume (L) = 1.00039 Viscosity (mPa s) = 1.34469 Activity of water = 1.000 - Ionic strength (mol/kgw) = 6.657e-04 + Ionic strength (mol/kgw) = 6.591e-04 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 4.791e-03 Total CO2 (mol/kg) = 4.791e-03 Temperature (°C) = 9.00 - Electrical balance (eq) = 1.833e-04 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 16.13 + Electrical balance (eq) = 1.702e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 15.15 Iterations = 10 (459 overall) - Total H = 1.110128e+02 + Total H = 1.110127e+02 Total O = 5.551618e+01 ---------------------------------Redox couples--------------------------------- @@ -12006,182 +12006,182 @@ Initial solution 45. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 4.092e-05 3.981e-05 -4.388 -4.400 -0.012 0.00 - OH- 6.953e-11 6.757e-11 -10.158 -10.170 -0.012 -5.11 + H+ 4.091e-05 3.981e-05 -4.388 -4.400 -0.012 0.00 + OH- 6.952e-11 6.757e-11 -10.158 -10.170 -0.012 -5.11 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.02 -Amm 2.353e-04 - AmmH+ 2.352e-04 2.285e-04 -3.628 -3.641 -0.013 16.94 - AmmHSO4- 7.587e-08 7.377e-08 -7.120 -7.132 -0.012 -25.19 - Amm 9.883e-10 9.885e-10 -9.005 -9.005 0.000 23.42 +Amm 2.222e-04 + AmmH+ 2.221e-04 2.158e-04 -3.653 -3.666 -0.013 16.94 + AmmHSO4- 7.168e-08 6.970e-08 -7.145 -7.157 -0.012 -25.21 + Amm 9.332e-10 9.334e-10 -9.030 -9.030 0.000 23.42 C(4) 4.791e-03 CO2 4.749e-03 4.749e-03 -2.323 -2.323 0.000 33.60 - HCO3- 4.127e-05 4.012e-05 -4.384 -4.397 -0.012 22.69 + HCO3- 4.126e-05 4.012e-05 -4.384 -4.397 -0.012 22.69 (CO2)2 2.319e-07 2.319e-07 -6.635 -6.635 0.000 67.21 - MgHCO3+ 1.002e-08 9.740e-09 -7.999 -8.011 -0.012 4.84 - NaHCO3 5.645e-09 5.647e-09 -8.248 -8.248 0.000 31.86 - CaHCO3+ 2.027e-09 1.971e-09 -8.693 -8.705 -0.012 121.83 - MnHCO3+ 5.404e-10 5.253e-10 -9.267 -9.280 -0.012 (0) - FeHCO3+ 4.748e-10 4.614e-10 -9.323 -9.336 -0.012 (0) - KHCO3 7.915e-11 7.915e-11 -10.102 -10.102 0.000 40.91 - CO3-2 3.563e-11 3.182e-11 -10.448 -10.497 -0.049 -6.50 - CaCO3 1.159e-12 1.159e-12 -11.936 -11.936 0.000 -14.66 - MgCO3 5.143e-13 5.144e-13 -12.289 -12.289 0.000 -17.07 - MnCO3 3.713e-13 3.713e-13 -12.430 -12.430 0.000 (0) - FeCO3 8.779e-14 8.780e-14 -13.057 -13.057 0.000 (0) + MgHCO3+ 1.003e-08 9.745e-09 -7.999 -8.011 -0.012 4.84 + NaHCO3 5.646e-09 5.648e-09 -8.248 -8.248 0.000 31.86 + CaHCO3+ 2.028e-09 1.972e-09 -8.693 -8.705 -0.012 121.83 + MnHCO3+ 5.406e-10 5.256e-10 -9.267 -9.279 -0.012 (0) + FeHCO3+ 4.750e-10 4.617e-10 -9.323 -9.336 -0.012 (0) + KHCO3 7.916e-11 7.917e-11 -10.101 -10.101 0.000 40.91 + CO3-2 3.561e-11 3.182e-11 -10.448 -10.497 -0.049 -6.50 + CaCO3 1.160e-12 1.160e-12 -11.936 -11.935 0.000 -14.66 + MgCO3 5.146e-13 5.146e-13 -12.289 -12.289 0.000 -17.07 + MnCO3 3.715e-13 3.715e-13 -12.430 -12.430 0.000 (0) + FeCO3 8.783e-14 8.785e-14 -13.056 -13.056 0.000 (0) Ca 3.019e-05 - Ca+2 3.003e-05 2.682e-05 -4.522 -4.572 -0.049 -18.49 - CaSO4 1.603e-07 1.603e-07 -6.795 -6.795 0.000 6.72 - CaHCO3+ 2.027e-09 1.971e-09 -8.693 -8.705 -0.012 121.83 - CaH2PO4+ 2.007e-10 1.951e-10 -9.697 -9.710 -0.012 (0) - CaHSO4+ 3.542e-11 3.442e-11 -10.451 -10.463 -0.012 (0) - CaHPO4 5.988e-12 5.989e-12 -11.223 -11.223 0.000 (0) - CaCO3 1.159e-12 1.159e-12 -11.936 -11.936 0.000 -14.66 - CaOH+ 1.150e-13 1.118e-13 -12.939 -12.952 -0.012 (0) - CaPO4- 2.662e-16 2.588e-16 -15.575 -15.587 -0.012 (0) + Ca+2 3.003e-05 2.683e-05 -4.522 -4.571 -0.049 -18.49 + CaSO4 1.605e-07 1.605e-07 -6.795 -6.795 0.000 6.72 + CaHCO3+ 2.028e-09 1.972e-09 -8.693 -8.705 -0.012 121.83 + CaH2PO4+ 2.008e-10 1.953e-10 -9.697 -9.709 -0.012 (0) + CaHSO4+ 3.546e-11 3.446e-11 -10.450 -10.463 -0.012 (0) + CaHPO4 5.992e-12 5.993e-12 -11.222 -11.222 0.000 (0) + CaCO3 1.160e-12 1.160e-12 -11.936 -11.935 0.000 -14.66 + CaOH+ 1.151e-13 1.118e-13 -12.939 -12.951 -0.012 (0) + CaPO4- 2.663e-16 2.590e-16 -15.575 -15.587 -0.012 (0) Cl 2.931e-04 - Cl- 2.931e-04 2.848e-04 -3.533 -3.545 -0.012 17.29 - HCl 4.312e-09 4.314e-09 -8.365 -8.365 0.000 (0) - MnCl+ 1.754e-10 1.705e-10 -9.756 -9.768 -0.012 -8.60 - FeCl+ 4.653e-11 4.522e-11 -10.332 -10.345 -0.012 (0) - MnCl2 2.119e-14 2.120e-14 -13.674 -13.674 0.000 111.26 - MnCl3- 1.711e-18 1.663e-18 -17.767 -17.779 -0.012 43.88 - FeCl+2 2.452e-19 2.189e-19 -18.611 -18.660 -0.049 (0) - FeCl2+ 4.897e-22 4.760e-22 -21.310 -21.322 -0.012 (0) - FeCl3 1.356e-26 1.356e-26 -25.868 -25.868 0.000 (0) + Cl- 2.931e-04 2.849e-04 -3.533 -3.545 -0.012 17.29 + HCl 4.312e-09 4.315e-09 -8.365 -8.365 0.000 (0) + MnCl+ 1.755e-10 1.706e-10 -9.756 -9.768 -0.012 -8.60 + FeCl+ 4.656e-11 4.525e-11 -10.332 -10.344 -0.012 (0) + MnCl2 2.121e-14 2.121e-14 -13.673 -13.673 0.000 111.26 + MnCl3- 1.712e-18 1.664e-18 -17.766 -17.779 -0.012 43.88 + FeCl+2 2.452e-19 2.190e-19 -18.610 -18.659 -0.049 (0) + FeCl2+ 4.900e-22 4.764e-22 -21.310 -21.322 -0.012 (0) + FeCl3 1.357e-26 1.357e-26 -25.867 -25.867 0.000 (0) F 2.160e-06 F- 2.066e-06 2.008e-06 -5.685 -5.697 -0.012 -1.73 - HF 9.077e-08 9.079e-08 -7.042 -7.042 0.000 11.56 - MgF+ 2.176e-09 2.115e-09 -8.662 -8.675 -0.012 -10.63 - NaF 3.018e-10 3.019e-10 -9.520 -9.520 0.000 6.49 - FeF+ 2.376e-12 2.309e-12 -11.624 -11.637 -0.012 (0) - MnF+ 2.099e-12 2.041e-12 -11.678 -11.690 -0.012 (0) - HF2- 6.148e-13 5.975e-13 -12.211 -12.224 -0.012 20.99 + HF 9.078e-08 9.080e-08 -7.042 -7.042 0.000 11.56 + MgF+ 2.177e-09 2.116e-09 -8.662 -8.674 -0.012 -10.63 + NaF 3.019e-10 3.020e-10 -9.520 -9.520 0.000 6.49 + FeF+ 2.377e-12 2.311e-12 -11.624 -11.636 -0.012 (0) + MnF+ 2.100e-12 2.042e-12 -11.678 -11.690 -0.012 (0) + HF2- 6.149e-13 5.976e-13 -12.211 -12.224 -0.012 20.99 FeF+2 1.197e-16 1.069e-16 -15.922 -15.971 -0.049 (0) - FeF2+ 7.189e-18 6.988e-18 -17.143 -17.156 -0.012 (0) - FeF3 2.099e-20 2.100e-20 -19.678 -19.678 0.000 (0) - SiF6-2 1.091e-27 9.743e-28 -26.962 -27.011 -0.049 41.02 + FeF2+ 7.193e-18 6.993e-18 -17.143 -17.155 -0.012 (0) + FeF3 2.101e-20 2.101e-20 -19.678 -19.677 0.000 (0) + SiF6-2 1.091e-27 9.750e-28 -26.962 -27.011 -0.049 41.02 Fe(2) 1.298e-07 - Fe+2 1.287e-07 1.150e-07 -6.890 -6.939 -0.049 -23.44 - FeSO4 5.729e-10 5.730e-10 -9.242 -9.242 0.000 40.65 - FeHCO3+ 4.748e-10 4.614e-10 -9.323 -9.336 -0.012 (0) - FeCl+ 4.653e-11 4.522e-11 -10.332 -10.345 -0.012 (0) - FeH2PO4+ 2.335e-11 2.270e-11 -10.632 -10.644 -0.012 (0) - FeF+ 2.376e-12 2.309e-12 -11.624 -11.637 -0.012 (0) - FeOH+ 2.657e-13 2.582e-13 -12.576 -12.588 -0.012 (0) - FeHPO4 2.557e-13 2.558e-13 -12.592 -12.592 0.000 (0) - FeHSO4+ 1.519e-13 1.476e-13 -12.818 -12.831 -0.012 (0) - FeCO3 8.779e-14 8.780e-14 -13.057 -13.057 0.000 (0) - Fe(OH)2 1.268e-20 1.269e-20 -19.897 -19.897 0.000 (0) - Fe(OH)3- 1.032e-26 1.003e-26 -25.987 -25.999 -0.012 (0) -Fe(3) 1.488e-14 - Fe(OH)2+ 1.174e-14 1.142e-14 -13.930 -13.942 -0.012 (0) - FeOH+2 2.919e-15 2.607e-15 -14.535 -14.584 -0.049 (0) + Fe+2 1.287e-07 1.151e-07 -6.890 -6.939 -0.049 -23.44 + FeSO4 5.735e-10 5.736e-10 -9.241 -9.241 0.000 40.65 + FeHCO3+ 4.750e-10 4.617e-10 -9.323 -9.336 -0.012 (0) + FeCl+ 4.656e-11 4.525e-11 -10.332 -10.344 -0.012 (0) + FeH2PO4+ 2.336e-11 2.271e-11 -10.631 -10.644 -0.012 (0) + FeF+ 2.377e-12 2.311e-12 -11.624 -11.636 -0.012 (0) + FeOH+ 2.658e-13 2.584e-13 -12.575 -12.588 -0.012 (0) + FeHPO4 2.559e-13 2.559e-13 -12.592 -12.592 0.000 (0) + FeHSO4+ 1.521e-13 1.478e-13 -12.818 -12.830 -0.012 (0) + FeCO3 8.783e-14 8.785e-14 -13.056 -13.056 0.000 (0) + Fe(OH)2 1.269e-20 1.269e-20 -19.897 -19.896 0.000 (0) + Fe(OH)3- 1.032e-26 1.003e-26 -25.986 -25.999 -0.012 (0) +Fe(3) 1.489e-14 + Fe(OH)2+ 1.175e-14 1.142e-14 -13.930 -13.942 -0.012 (0) + FeOH+2 2.919e-15 2.608e-15 -14.535 -14.584 -0.049 (0) FeF+2 1.197e-16 1.069e-16 -15.922 -15.971 -0.049 (0) - Fe+3 5.568e-17 4.349e-17 -16.254 -16.362 -0.107 (0) - Fe(OH)3 1.768e-17 1.768e-17 -16.753 -16.753 0.000 (0) - FeSO4+ 1.288e-17 1.252e-17 -16.890 -16.902 -0.012 (0) - FeF2+ 7.189e-18 6.988e-18 -17.143 -17.156 -0.012 (0) - FeH2PO4+2 5.161e-18 4.609e-18 -17.287 -17.336 -0.049 (0) - FeCl+2 2.452e-19 2.189e-19 -18.611 -18.660 -0.049 (0) - FeF3 2.099e-20 2.100e-20 -19.678 -19.678 0.000 (0) - Fe(SO4)2- 1.007e-20 9.783e-21 -19.997 -20.010 -0.012 (0) - FeHPO4+ 3.876e-21 3.768e-21 -20.412 -20.424 -0.012 (0) - FeHSO4+2 1.572e-21 1.402e-21 -20.804 -20.853 -0.050 (0) - FeCl2+ 4.897e-22 4.760e-22 -21.310 -21.322 -0.012 (0) - Fe(OH)4- 2.111e-22 2.052e-22 -21.675 -21.688 -0.012 (0) - FeCl3 1.356e-26 1.356e-26 -25.868 -25.868 0.000 (0) - Fe2(OH)2+4 5.808e-28 3.678e-28 -27.236 -27.434 -0.198 (0) - Fe3(OH)4+5 8.526e-39 4.175e-39 -38.069 -38.379 -0.310 (0) + Fe+3 5.565e-17 4.351e-17 -16.255 -16.361 -0.107 (0) + Fe(OH)3 1.768e-17 1.769e-17 -16.752 -16.752 0.000 (0) + FeSO4+ 1.289e-17 1.253e-17 -16.890 -16.902 -0.012 (0) + FeF2+ 7.193e-18 6.993e-18 -17.143 -17.155 -0.012 (0) + FeH2PO4+2 5.162e-18 4.613e-18 -17.287 -17.336 -0.049 (0) + FeCl+2 2.452e-19 2.190e-19 -18.610 -18.659 -0.049 (0) + FeF3 2.101e-20 2.101e-20 -19.678 -19.677 0.000 (0) + Fe(SO4)2- 1.008e-20 9.800e-21 -19.996 -20.009 -0.012 (0) + FeHPO4+ 3.878e-21 3.770e-21 -20.411 -20.424 -0.012 (0) + FeHSO4+2 1.573e-21 1.404e-21 -20.803 -20.853 -0.049 (0) + FeCl2+ 4.900e-22 4.764e-22 -21.310 -21.322 -0.012 (0) + Fe(OH)4- 2.112e-22 2.054e-22 -21.675 -21.687 -0.012 (0) + FeCl3 1.357e-26 1.357e-26 -25.867 -25.867 0.000 (0) + Fe2(OH)2+4 5.801e-28 3.681e-28 -27.236 -27.434 -0.198 (0) + Fe3(OH)4+5 8.510e-39 4.181e-39 -38.070 -38.379 -0.309 (0) H(0) 2.655e-20 H2 1.328e-20 1.328e-20 -19.877 -19.877 0.000 28.63 K 5.985e-06 - K+ 5.981e-06 5.812e-06 -5.223 -5.236 -0.012 8.33 - KSO4- 3.342e-09 3.250e-09 -8.476 -8.488 -0.012 12.19 - KHCO3 7.915e-11 7.915e-11 -10.102 -10.102 0.000 40.91 - KHPO4- 6.512e-15 6.331e-15 -14.186 -14.199 -0.012 39.51 + K+ 5.981e-06 5.813e-06 -5.223 -5.236 -0.012 8.33 + KSO4- 3.344e-09 3.253e-09 -8.476 -8.488 -0.012 12.19 + KHCO3 7.916e-11 7.917e-11 -10.101 -10.101 0.000 40.91 + KHPO4- 6.513e-15 6.332e-15 -14.186 -14.198 -0.012 39.51 Mg 2.439e-05 - Mg+2 2.424e-05 2.166e-05 -4.616 -4.664 -0.049 -21.21 - MgSO4 1.429e-07 1.429e-07 -6.845 -6.845 0.000 -15.07 - MgHCO3+ 1.002e-08 9.740e-09 -7.999 -8.011 -0.012 4.84 - MgF+ 2.176e-09 2.115e-09 -8.662 -8.675 -0.012 -10.63 - MgH2PO4+ 2.064e-10 2.007e-10 -9.685 -9.697 -0.012 (0) - Mg(SO4)2-2 2.754e-11 2.463e-11 -10.560 -10.608 -0.048 -9.71 - MgHPO4 6.538e-12 6.539e-12 -11.185 -11.184 0.000 (0) - MgCO3 5.143e-13 5.144e-13 -12.289 -12.289 0.000 -17.07 - MgOH+ 4.412e-13 4.290e-13 -12.355 -12.368 -0.012 (0) - MgPO4- 2.900e-16 2.819e-16 -15.538 -15.550 -0.012 (0) + Mg+2 2.424e-05 2.167e-05 -4.616 -4.664 -0.049 -21.22 + MgSO4 1.431e-07 1.431e-07 -6.845 -6.844 0.000 -15.07 + MgHCO3+ 1.003e-08 9.745e-09 -7.999 -8.011 -0.012 4.84 + MgF+ 2.177e-09 2.116e-09 -8.662 -8.674 -0.012 -10.63 + MgH2PO4+ 2.065e-10 2.008e-10 -9.685 -9.697 -0.012 (0) + Mg(SO4)2-2 2.757e-11 2.468e-11 -10.560 -10.608 -0.048 -9.75 + MgHPO4 6.542e-12 6.543e-12 -11.184 -11.184 0.000 (0) + MgCO3 5.146e-13 5.146e-13 -12.289 -12.289 0.000 -17.07 + MgOH+ 4.414e-13 4.292e-13 -12.355 -12.367 -0.012 (0) + MgPO4- 2.901e-16 2.821e-16 -15.537 -15.550 -0.012 (0) Mn(2) 1.658e-07 - Mn+2 1.644e-07 1.469e-07 -6.784 -6.833 -0.049 -21.72 - MnSO4 7.220e-10 7.221e-10 -9.141 -9.141 0.000 31.69 - MnHCO3+ 5.404e-10 5.253e-10 -9.267 -9.280 -0.012 (0) - MnCl+ 1.754e-10 1.705e-10 -9.756 -9.768 -0.012 -8.60 - MnF+ 2.099e-12 2.041e-12 -11.678 -11.690 -0.012 (0) - MnCO3 3.713e-13 3.713e-13 -12.430 -12.430 0.000 (0) - MnOH+ 2.459e-14 2.390e-14 -13.609 -13.622 -0.012 (0) - MnCl2 2.119e-14 2.120e-14 -13.674 -13.674 0.000 111.26 - Mn(NO3)2 1.582e-15 1.582e-15 -14.801 -14.801 0.000 46.42 - MnCl3- 1.711e-18 1.663e-18 -17.767 -17.779 -0.012 43.88 - Mn(OH)3- 3.795e-29 3.689e-29 -28.421 -28.433 -0.012 (0) -Mn(3) 4.920e-30 - Mn+3 4.920e-30 3.843e-30 -29.308 -29.415 -0.107 (0) + Mn+2 1.644e-07 1.470e-07 -6.784 -6.833 -0.049 -21.73 + MnSO4 7.228e-10 7.229e-10 -9.141 -9.141 0.000 31.69 + MnHCO3+ 5.406e-10 5.256e-10 -9.267 -9.279 -0.012 (0) + MnCl+ 1.755e-10 1.706e-10 -9.756 -9.768 -0.012 -8.60 + MnF+ 2.100e-12 2.042e-12 -11.678 -11.690 -0.012 (0) + MnCO3 3.715e-13 3.715e-13 -12.430 -12.430 0.000 (0) + MnOH+ 2.460e-14 2.391e-14 -13.609 -13.621 -0.012 (0) + MnCl2 2.121e-14 2.121e-14 -13.673 -13.673 0.000 111.26 + Mn(NO3)2 1.583e-15 1.583e-15 -14.801 -14.800 0.000 46.42 + MnCl3- 1.712e-18 1.664e-18 -17.766 -17.779 -0.012 43.88 + Mn(OH)3- 3.796e-29 3.691e-29 -28.421 -28.433 -0.012 (0) +Mn(3) 4.917e-30 + Mn+3 4.917e-30 3.845e-30 -29.308 -29.415 -0.107 (0) N(3) 1.529e-06 - NO2- 1.529e-06 1.485e-06 -5.816 -5.828 -0.013 23.78 + NO2- 1.529e-06 1.486e-06 -5.816 -5.828 -0.012 23.78 N(5) 5.252e-05 - NO3- 5.252e-05 5.103e-05 -4.280 -4.292 -0.013 27.48 - Mn(NO3)2 1.582e-15 1.582e-15 -14.801 -14.801 0.000 46.42 + NO3- 5.252e-05 5.104e-05 -4.280 -4.292 -0.012 27.48 + Mn(NO3)2 1.583e-15 1.583e-15 -14.801 -14.800 0.000 46.42 Na 2.690e-04 Na+ 2.688e-04 2.613e-04 -3.571 -3.583 -0.012 -2.58 - NaSO4- 1.405e-07 1.366e-07 -6.852 -6.865 -0.012 -25.74 - NaHCO3 5.645e-09 5.647e-09 -8.248 -8.248 0.000 31.86 - NaF 3.018e-10 3.019e-10 -9.520 -9.520 0.000 6.49 - NaHPO4- 2.927e-13 2.846e-13 -12.534 -12.546 -0.012 33.91 - NaOH 1.765e-24 1.765e-24 -23.753 -23.753 0.000 (0) + NaSO4- 1.406e-07 1.367e-07 -6.852 -6.864 -0.012 -25.76 + NaHCO3 5.646e-09 5.648e-09 -8.248 -8.248 0.000 31.86 + NaF 3.019e-10 3.020e-10 -9.520 -9.520 0.000 6.49 + NaHPO4- 2.928e-13 2.847e-13 -12.533 -12.546 -0.012 33.91 + NaOH 1.765e-24 1.766e-24 -23.753 -23.753 0.000 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -58.083 -58.083 0.000 28.83 P 4.080e-07 H2PO4- 4.051e-07 3.938e-07 -6.392 -6.405 -0.012 33.53 H3PO4 1.887e-09 1.887e-09 -8.724 -8.724 0.000 46.29 - HPO4-2 6.257e-10 5.586e-10 -9.204 -9.253 -0.049 6.99 - MgH2PO4+ 2.064e-10 2.007e-10 -9.685 -9.697 -0.012 (0) - CaH2PO4+ 2.007e-10 1.951e-10 -9.697 -9.710 -0.012 (0) - FeH2PO4+ 2.335e-11 2.270e-11 -10.632 -10.644 -0.012 (0) - MgHPO4 6.538e-12 6.539e-12 -11.185 -11.184 0.000 (0) - CaHPO4 5.988e-12 5.989e-12 -11.223 -11.223 0.000 (0) - NaHPO4- 2.927e-13 2.846e-13 -12.534 -12.546 -0.012 33.91 - FeHPO4 2.557e-13 2.558e-13 -12.592 -12.592 0.000 (0) - KHPO4- 6.512e-15 6.331e-15 -14.186 -14.199 -0.012 39.51 - MgPO4- 2.900e-16 2.819e-16 -15.538 -15.550 -0.012 (0) - CaPO4- 2.662e-16 2.588e-16 -15.575 -15.587 -0.012 (0) - PO4-3 5.835e-18 4.512e-18 -17.234 -17.346 -0.112 -22.04 - FeH2PO4+2 5.161e-18 4.609e-18 -17.287 -17.336 -0.049 (0) - FeHPO4+ 3.876e-21 3.768e-21 -20.412 -20.424 -0.012 (0) + HPO4-2 6.254e-10 5.587e-10 -9.204 -9.253 -0.049 6.99 + MgH2PO4+ 2.065e-10 2.008e-10 -9.685 -9.697 -0.012 (0) + CaH2PO4+ 2.008e-10 1.953e-10 -9.697 -9.709 -0.012 (0) + FeH2PO4+ 2.336e-11 2.271e-11 -10.631 -10.644 -0.012 (0) + MgHPO4 6.542e-12 6.543e-12 -11.184 -11.184 0.000 (0) + CaHPO4 5.992e-12 5.993e-12 -11.222 -11.222 0.000 (0) + NaHPO4- 2.928e-13 2.847e-13 -12.533 -12.546 -0.012 33.91 + FeHPO4 2.559e-13 2.559e-13 -12.592 -12.592 0.000 (0) + KHPO4- 6.513e-15 6.332e-15 -14.186 -14.198 -0.012 39.51 + MgPO4- 2.901e-16 2.821e-16 -15.537 -15.550 -0.012 (0) + CaPO4- 2.663e-16 2.590e-16 -15.575 -15.587 -0.012 (0) + PO4-3 5.829e-18 4.513e-18 -17.234 -17.346 -0.111 -22.05 + FeH2PO4+2 5.162e-18 4.613e-18 -17.287 -17.336 -0.049 (0) + FeHPO4+ 3.878e-21 3.770e-21 -20.411 -20.424 -0.012 (0) S(6) 4.338e-05 - SO4-2 4.275e-05 3.816e-05 -4.369 -4.418 -0.049 12.38 - CaSO4 1.603e-07 1.603e-07 -6.795 -6.795 0.000 6.72 - MgSO4 1.429e-07 1.429e-07 -6.845 -6.845 0.000 -15.07 - NaSO4- 1.405e-07 1.366e-07 -6.852 -6.865 -0.012 -25.74 - HSO4- 1.099e-07 1.068e-07 -6.959 -6.972 -0.012 38.76 - AmmHSO4- 7.587e-08 7.377e-08 -7.120 -7.132 -0.012 -25.19 - KSO4- 3.342e-09 3.250e-09 -8.476 -8.488 -0.012 12.19 - MnSO4 7.220e-10 7.221e-10 -9.141 -9.141 0.000 31.69 - FeSO4 5.729e-10 5.730e-10 -9.242 -9.242 0.000 40.65 - CaHSO4+ 3.542e-11 3.442e-11 -10.451 -10.463 -0.012 (0) - Mg(SO4)2-2 2.754e-11 2.463e-11 -10.560 -10.608 -0.048 -9.71 - FeHSO4+ 1.519e-13 1.476e-13 -12.818 -12.831 -0.012 (0) - FeSO4+ 1.288e-17 1.252e-17 -16.890 -16.902 -0.012 (0) - Fe(SO4)2- 1.007e-20 9.783e-21 -19.997 -20.010 -0.012 (0) - FeHSO4+2 1.572e-21 1.402e-21 -20.804 -20.853 -0.050 (0) + SO4-2 4.275e-05 3.819e-05 -4.369 -4.418 -0.049 12.38 + CaSO4 1.605e-07 1.605e-07 -6.795 -6.795 0.000 6.72 + MgSO4 1.431e-07 1.431e-07 -6.845 -6.844 0.000 -15.07 + NaSO4- 1.406e-07 1.367e-07 -6.852 -6.864 -0.012 -25.76 + HSO4- 1.099e-07 1.068e-07 -6.959 -6.971 -0.012 38.76 + AmmHSO4- 7.168e-08 6.970e-08 -7.145 -7.157 -0.012 -25.21 + KSO4- 3.344e-09 3.253e-09 -8.476 -8.488 -0.012 12.19 + MnSO4 7.228e-10 7.229e-10 -9.141 -9.141 0.000 31.69 + FeSO4 5.735e-10 5.736e-10 -9.241 -9.241 0.000 40.65 + CaHSO4+ 3.546e-11 3.446e-11 -10.450 -10.463 -0.012 (0) + Mg(SO4)2-2 2.757e-11 2.468e-11 -10.560 -10.608 -0.048 -9.75 + FeHSO4+ 1.521e-13 1.478e-13 -12.818 -12.830 -0.012 (0) + FeSO4+ 1.289e-17 1.253e-17 -16.890 -16.902 -0.012 (0) + Fe(SO4)2- 1.008e-20 9.800e-21 -19.996 -20.009 -0.012 (0) + FeHSO4+2 1.573e-21 1.404e-21 -20.803 -20.853 -0.049 (0) Si 8.245e-07 H4SiO4 8.245e-07 8.247e-07 -6.084 -6.084 0.000 53.80 H3SiO4- 1.691e-12 1.644e-12 -11.772 -11.784 -0.012 27.32 - H2SiO4-2 9.990e-22 8.922e-22 -21.000 -21.050 -0.049 (0) - SiF6-2 1.091e-27 9.743e-28 -26.962 -27.011 -0.049 41.02 + H2SiO4-2 9.984e-22 8.922e-22 -21.001 -21.050 -0.049 (0) + SiF6-2 1.091e-27 9.750e-28 -26.962 -27.011 -0.049 41.02 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(282 K, 1 atm) - Amm(g) -11.16 -9.01 2.15 Amm + Amm(g) -11.18 -9.03 2.15 Amm Anhydrite -4.88 -8.99 -4.11 CaSO4 Aragonite -6.82 -15.07 -8.25 CaCO3 Arcanite -12.76 -14.89 -2.13 K2SO4 @@ -12190,7 +12190,7 @@ Si 8.245e-07 Chrysotile -34.05 0.24 34.29 Mg3Si2O5(OH)4 CO2(g) -1.07 -2.32 -1.25 CO2 Dolomite -13.36 -30.23 -16.87 CaMg(CO3)2 - Epsomite -7.25 -9.08 -1.84 MgSO4:7H2O + Epsomite -7.24 -9.08 -1.84 MgSO4:7H2O Fe(OH)3(a) -8.05 -3.16 4.89 Fe(OH)3 Fluorite -5.15 -15.97 -10.81 CaF2 Goethite -2.76 -3.16 -0.40 FeOOH @@ -12762,7 +12762,7 @@ Initial solution 48. Elements Molality Moles Alkalinity 1.871e-03 1.871e-03 - Amm 5.896e-05 5.896e-05 + Amm 5.566e-05 5.566e-05 Ca 5.216e-04 5.216e-04 Cl 2.966e-04 2.966e-04 F 1.546e-05 1.546e-05 @@ -12780,18 +12780,18 @@ Initial solution 48. pH = 7.770 pe = 4.000 - Specific Conductance (µS/cm, 8°C) = 137 + Specific Conductance (µS/cm, 8°C) = 136 Density (g/cm³) = 1.00002 Volume (L) = 1.00018 Viscosity (mPa s) = 1.40361 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.808e-03 + Ionic strength (mol/kgw) = 2.807e-03 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 1.891e-03 Total CO2 (mol/kg) = 1.891e-03 Temperature (°C) = 7.60 - Electrical balance (eq) = -5.802e-04 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -13.91 + Electrical balance (eq) = -5.835e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -14.00 Iterations = 8 (486 overall) Total H = 1.110152e+02 Total O = 5.551324e+01 @@ -12804,13 +12804,13 @@ Initial solution 48. OH- 1.477e-07 1.396e-07 -6.830 -6.855 -0.025 -5.22 H+ 1.790e-08 1.698e-08 -7.747 -7.770 -0.023 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.02 -Amm 5.896e-05 - AmmH+ 5.843e-05 5.513e-05 -4.233 -4.259 -0.025 16.86 - Amm 4.998e-07 5.001e-07 -6.301 -6.301 0.000 23.29 - AmmHSO4- 3.059e-08 2.896e-08 -7.514 -7.538 -0.024 -23.31 +Amm 5.566e-05 + AmmH+ 5.516e-05 5.205e-05 -4.258 -4.284 -0.025 16.86 + Amm 4.718e-07 4.722e-07 -6.326 -6.326 0.000 23.29 + AmmHSO4- 2.888e-08 2.734e-08 -7.539 -7.563 -0.024 -23.31 C(4) 1.891e-03 HCO3- 1.792e-03 1.695e-03 -2.747 -2.771 -0.024 22.47 - CO2 8.847e-05 8.850e-05 -4.053 -4.053 0.000 33.52 + CO2 8.847e-05 8.851e-05 -4.053 -4.053 0.000 33.52 CO3-2 3.772e-06 3.023e-06 -5.423 -5.520 -0.096 -6.76 CaCO3 1.661e-06 1.662e-06 -5.780 -5.779 0.000 -14.67 MgHCO3+ 1.265e-06 1.196e-06 -5.898 -5.922 -0.025 4.79 @@ -12819,33 +12819,33 @@ C(4) 1.891e-03 NaHCO3 4.012e-07 4.017e-07 -6.397 -6.396 0.001 31.87 FeCO3 3.742e-07 3.744e-07 -6.427 -6.427 0.000 (0) MnCO3 2.851e-07 2.853e-07 -6.545 -6.545 0.000 (0) - MnHCO3+ 1.898e-07 1.795e-07 -6.722 -6.746 -0.024 (0) + MnHCO3+ 1.898e-07 1.796e-07 -6.722 -6.746 -0.024 (0) MgCO3 1.389e-07 1.390e-07 -6.857 -6.857 0.000 -17.07 - KHCO3 2.896e-08 2.896e-08 -7.538 -7.538 0.000 40.90 + KHCO3 2.896e-08 2.897e-08 -7.538 -7.538 0.000 40.90 (CO2)2 7.610e-11 7.615e-11 -10.119 -10.118 0.000 67.05 Ca 5.216e-04 Ca+2 5.083e-04 4.072e-04 -3.294 -3.390 -0.096 -18.46 - CaHPO4 5.565e-06 5.569e-06 -5.255 -5.254 0.000 (0) - CaSO4 4.065e-06 4.067e-06 -5.391 -5.391 0.000 6.63 + CaHPO4 5.566e-06 5.569e-06 -5.254 -5.254 0.000 (0) + CaSO4 4.065e-06 4.068e-06 -5.391 -5.391 0.000 6.63 CaCO3 1.661e-06 1.662e-06 -5.780 -5.779 0.000 -14.67 CaHCO3+ 1.249e-06 1.182e-06 -5.904 -5.927 -0.024 121.75 - CaPO4- 5.788e-07 5.476e-07 -6.237 -6.262 -0.024 (0) - CaH2PO4+ 8.246e-08 7.802e-08 -7.084 -7.108 -0.024 (0) + CaPO4- 5.789e-07 5.477e-07 -6.237 -6.261 -0.024 (0) + CaH2PO4+ 8.247e-08 7.803e-08 -7.084 -7.108 -0.024 (0) CaOH+ 4.211e-09 3.979e-09 -8.376 -8.400 -0.025 (0) - CaHSO4+ 3.887e-13 3.673e-13 -12.410 -12.435 -0.025 (0) + CaHSO4+ 3.887e-13 3.674e-13 -12.410 -12.435 -0.025 (0) Cl 2.966e-04 Cl- 2.966e-04 2.802e-04 -3.528 -3.553 -0.025 17.21 FeCl+ 2.114e-09 1.997e-09 -8.675 -8.700 -0.025 (0) MnCl+ 1.434e-09 1.356e-09 -8.843 -8.868 -0.024 -9.26 HCl 1.821e-12 1.826e-12 -11.740 -11.738 0.001 (0) MnCl2 1.658e-13 1.659e-13 -12.780 -12.780 0.000 114.22 - MnCl3- 1.354e-17 1.280e-17 -16.868 -16.893 -0.024 43.94 + MnCl3- 1.354e-17 1.281e-17 -16.868 -16.893 -0.024 43.94 FeCl+2 1.055e-17 8.440e-18 -16.977 -17.074 -0.097 (0) FeCl2+ 2.006e-20 1.898e-20 -19.698 -19.722 -0.024 (0) FeCl3 5.314e-25 5.318e-25 -24.275 -24.274 0.000 (0) F 1.546e-05 F- 1.541e-05 1.456e-05 -4.812 -4.837 -0.025 -1.77 - MgF+ 4.583e-08 4.332e-08 -7.339 -7.363 -0.024 -10.63 + MgF+ 4.583e-08 4.333e-08 -7.339 -7.363 -0.024 -10.63 NaF 3.850e-09 3.852e-09 -8.415 -8.414 0.000 6.40 FeF+ 7.954e-10 7.517e-10 -9.099 -9.124 -0.025 (0) HF 2.741e-10 2.743e-10 -9.562 -9.562 0.000 11.45 @@ -12866,7 +12866,7 @@ Fe(2) 8.555e-06 FeCl+ 2.114e-09 1.997e-09 -8.675 -8.700 -0.025 (0) FeF+ 7.954e-10 7.517e-10 -9.099 -9.124 -0.025 (0) Fe(OH)2 2.427e-12 2.428e-12 -11.615 -11.615 0.000 (0) - FeHSO4+ 4.929e-15 4.658e-15 -14.307 -14.332 -0.025 (0) + FeHSO4+ 4.929e-15 4.659e-15 -14.307 -14.332 -0.025 (0) Fe(OH)3- 4.684e-15 4.430e-15 -14.329 -14.354 -0.024 (0) Fe(3) 1.007e-05 Fe(OH)3 7.521e-06 7.526e-06 -5.124 -5.123 0.000 (0) @@ -12878,43 +12878,43 @@ Fe(3) 1.007e-05 FeHPO4+ 9.832e-15 9.299e-15 -14.007 -14.032 -0.024 (0) FeH2PO4+2 6.431e-15 5.153e-15 -14.192 -14.288 -0.096 (0) Fe+3 2.871e-15 1.792e-15 -14.542 -14.747 -0.205 (0) - FeSO4+ 8.902e-16 8.419e-16 -15.051 -15.075 -0.024 (0) + FeSO4+ 8.903e-16 8.420e-16 -15.050 -15.075 -0.024 (0) FeF3 3.139e-16 3.141e-16 -15.503 -15.503 0.000 (0) FeCl+2 1.055e-17 8.440e-18 -16.977 -17.074 -0.097 (0) - Fe2(OH)2+4 7.515e-18 3.042e-18 -17.124 -17.517 -0.393 (0) + Fe2(OH)2+4 7.513e-18 3.042e-18 -17.124 -17.517 -0.393 (0) Fe(SO4)2- 1.170e-18 1.106e-18 -17.932 -17.956 -0.025 (0) - Fe3(OH)4+5 3.189e-20 7.762e-21 -19.496 -20.110 -0.614 (0) + Fe3(OH)4+5 3.188e-20 7.763e-21 -19.496 -20.110 -0.614 (0) FeCl2+ 2.006e-20 1.898e-20 -19.698 -19.722 -0.024 (0) - FeHSO4+2 5.089e-23 4.060e-23 -22.293 -22.392 -0.098 (0) + FeHSO4+2 5.090e-23 4.060e-23 -22.293 -22.391 -0.098 (0) FeCl3 5.314e-25 5.318e-25 -24.275 -24.274 0.000 (0) H(0) 4.905e-27 H2 2.453e-27 2.454e-27 -26.610 -26.610 0.000 28.63 K 5.474e-05 K+ 5.465e-05 5.163e-05 -4.262 -4.287 -0.025 8.28 KSO4- 5.149e-08 4.878e-08 -7.288 -7.312 -0.024 11.97 - KHCO3 2.896e-08 2.896e-08 -7.538 -7.538 0.000 40.90 + KHCO3 2.896e-08 2.897e-08 -7.538 -7.538 0.000 40.90 KHPO4- 3.748e-09 3.546e-09 -8.426 -8.450 -0.024 39.69 Mg 8.187e-05 Mg+2 7.844e-05 6.296e-05 -4.105 -4.201 -0.095 -21.08 MgHCO3+ 1.265e-06 1.196e-06 -5.898 -5.922 -0.025 4.79 MgHPO4 1.163e-06 1.164e-06 -5.934 -5.934 0.000 (0) - MgSO4 6.763e-07 6.772e-07 -6.170 -6.169 0.001 -15.91 + MgSO4 6.764e-07 6.773e-07 -6.170 -6.169 0.001 -15.91 MgCO3 1.389e-07 1.390e-07 -6.857 -6.857 0.000 -17.07 MgPO4- 1.207e-07 1.142e-07 -6.918 -6.942 -0.024 (0) - MgF+ 4.583e-08 4.332e-08 -7.339 -7.363 -0.024 -10.63 - MgH2PO4+ 1.624e-08 1.536e-08 -7.790 -7.814 -0.024 (0) + MgF+ 4.583e-08 4.333e-08 -7.339 -7.363 -0.024 -10.63 + MgH2PO4+ 1.624e-08 1.536e-08 -7.789 -7.814 -0.024 (0) MgOH+ 2.679e-09 2.537e-09 -8.572 -8.596 -0.024 (0) Mg(SO4)2-2 2.522e-10 2.033e-10 -9.598 -9.692 -0.094 -3.18 Mn(2) 1.966e-06 Mn+2 1.480e-06 1.188e-06 -5.830 -5.925 -0.095 -21.16 MnCO3 2.851e-07 2.853e-07 -6.545 -6.545 0.000 (0) - MnHCO3+ 1.898e-07 1.795e-07 -6.722 -6.746 -0.024 (0) - MnSO4 9.576e-09 9.582e-09 -8.019 -8.019 0.000 32.76 + MnHCO3+ 1.898e-07 1.796e-07 -6.722 -6.746 -0.024 (0) + MnSO4 9.577e-09 9.583e-09 -8.019 -8.018 0.000 32.76 MnCl+ 1.434e-09 1.356e-09 -8.843 -8.868 -0.024 -9.26 MnOH+ 4.216e-10 3.988e-10 -9.375 -9.399 -0.024 (0) MnF+ 1.265e-10 1.197e-10 -9.898 -9.922 -0.024 (0) MnCl2 1.658e-13 1.659e-13 -12.780 -12.780 0.000 114.22 - MnCl3- 1.354e-17 1.280e-17 -16.868 -16.893 -0.024 43.94 + MnCl3- 1.354e-17 1.281e-17 -16.868 -16.893 -0.024 43.94 Mn(OH)3- 4.065e-18 3.844e-18 -17.391 -17.415 -0.024 (0) Mn(NO3)2 1.556e-18 1.557e-18 -17.808 -17.808 0.000 47.04 Mn(3) 3.959e-29 @@ -12924,7 +12924,7 @@ N(5) 5.952e-07 Mn(NO3)2 1.556e-18 1.557e-18 -17.808 -17.808 0.000 47.04 Na 4.873e-04 Na+ 4.864e-04 4.599e-04 -3.313 -3.337 -0.024 -2.67 - NaSO4- 4.210e-07 3.984e-07 -6.376 -6.400 -0.024 -23.11 + NaSO4- 4.211e-07 3.984e-07 -6.376 -6.400 -0.024 -23.11 NaHCO3 4.012e-07 4.017e-07 -6.397 -6.396 0.001 31.87 NaHPO4- 3.339e-08 3.159e-08 -7.476 -7.500 -0.024 34.09 NaF 3.850e-09 3.852e-09 -8.415 -8.414 0.000 6.40 @@ -12933,16 +12933,16 @@ O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -45.124 -45.123 0.000 28.65 P 6.363e-05 HPO4-2 4.402e-05 3.523e-05 -4.356 -4.453 -0.097 7.08 - H2PO4- 1.129e-05 1.069e-05 -4.947 -4.971 -0.024 33.58 - CaHPO4 5.565e-06 5.569e-06 -5.255 -5.254 0.000 (0) + H2PO4- 1.130e-05 1.069e-05 -4.947 -4.971 -0.024 33.58 + CaHPO4 5.566e-06 5.569e-06 -5.254 -5.254 0.000 (0) MgHPO4 1.163e-06 1.164e-06 -5.934 -5.934 0.000 (0) FeHPO4 7.237e-07 7.242e-07 -6.140 -6.140 0.000 (0) - CaPO4- 5.788e-07 5.476e-07 -6.237 -6.262 -0.024 (0) + CaPO4- 5.789e-07 5.477e-07 -6.237 -6.261 -0.024 (0) MgPO4- 1.207e-07 1.142e-07 -6.918 -6.942 -0.024 (0) - CaH2PO4+ 8.246e-08 7.802e-08 -7.084 -7.108 -0.024 (0) + CaH2PO4+ 8.247e-08 7.803e-08 -7.084 -7.108 -0.024 (0) NaHPO4- 3.339e-08 3.159e-08 -7.476 -7.500 -0.024 34.09 FeH2PO4+ 2.923e-08 2.766e-08 -7.534 -7.558 -0.024 (0) - MgH2PO4+ 1.624e-08 1.536e-08 -7.790 -7.814 -0.024 (0) + MgH2PO4+ 1.624e-08 1.536e-08 -7.789 -7.814 -0.024 (0) KHPO4- 3.748e-09 3.546e-09 -8.426 -8.450 -0.024 39.69 PO4-3 1.076e-09 6.464e-10 -8.968 -9.189 -0.221 -21.76 H3PO4 2.142e-11 2.144e-11 -10.669 -10.669 0.000 46.16 @@ -12950,31 +12950,31 @@ P 6.363e-05 FeH2PO4+2 6.431e-15 5.153e-15 -14.192 -14.288 -0.096 (0) S(6) 8.594e-05 SO4-2 8.065e-05 6.452e-05 -4.093 -4.190 -0.097 12.93 - CaSO4 4.065e-06 4.067e-06 -5.391 -5.391 0.000 6.63 - MgSO4 6.763e-07 6.772e-07 -6.170 -6.169 0.001 -15.91 - NaSO4- 4.210e-07 3.984e-07 -6.376 -6.400 -0.024 -23.11 + CaSO4 4.065e-06 4.068e-06 -5.391 -5.391 0.000 6.63 + MgSO4 6.764e-07 6.773e-07 -6.170 -6.169 0.001 -15.91 + NaSO4- 4.211e-07 3.984e-07 -6.376 -6.400 -0.024 -23.11 KSO4- 5.149e-08 4.878e-08 -7.288 -7.312 -0.024 11.97 FeSO4 4.223e-08 4.226e-08 -7.374 -7.374 0.000 43.17 - AmmHSO4- 3.059e-08 2.896e-08 -7.514 -7.538 -0.024 -23.31 - MnSO4 9.576e-09 9.582e-09 -8.019 -8.019 0.000 32.76 + AmmHSO4- 2.888e-08 2.734e-08 -7.539 -7.563 -0.024 -23.31 + MnSO4 9.577e-09 9.583e-09 -8.019 -8.018 0.000 32.76 Mg(SO4)2-2 2.522e-10 2.033e-10 -9.598 -9.692 -0.094 -3.18 - HSO4- 7.939e-11 7.503e-11 -10.100 -10.125 -0.025 38.60 - CaHSO4+ 3.887e-13 3.673e-13 -12.410 -12.435 -0.025 (0) - FeHSO4+ 4.929e-15 4.658e-15 -14.307 -14.332 -0.025 (0) - FeSO4+ 8.902e-16 8.419e-16 -15.051 -15.075 -0.024 (0) + HSO4- 7.940e-11 7.504e-11 -10.100 -10.125 -0.025 38.60 + CaHSO4+ 3.887e-13 3.674e-13 -12.410 -12.435 -0.025 (0) + FeHSO4+ 4.929e-15 4.659e-15 -14.307 -14.332 -0.025 (0) + FeSO4+ 8.903e-16 8.420e-16 -15.050 -15.075 -0.024 (0) Fe(SO4)2- 1.170e-18 1.106e-18 -17.932 -17.956 -0.025 (0) - FeHSO4+2 5.089e-23 4.060e-23 -22.293 -22.392 -0.098 (0) + FeHSO4+2 5.090e-23 4.060e-23 -22.293 -22.391 -0.098 (0) Si 2.027e-04 H4SiO4 2.018e-04 2.019e-04 -3.695 -3.695 0.000 54.00 H3SiO4- 9.394e-07 8.877e-07 -6.027 -6.052 -0.025 27.25 - H2SiO4-2 1.262e-12 1.011e-12 -11.899 -11.995 -0.096 (0) + H2SiO4-2 1.261e-12 1.011e-12 -11.899 -11.995 -0.096 (0) SiF6-2 1.656e-33 1.325e-33 -32.781 -32.878 -0.097 40.90 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(280 K, 1 atm) - Amm(g) -8.49 -6.30 2.19 Amm + Amm(g) -8.51 -6.33 2.19 Amm Anhydrite -3.48 -7.58 -4.10 CaSO4 Aragonite -0.66 -8.91 -8.25 CaCO3 Arcanite -10.61 -12.76 -2.15 K2SO4 @@ -13011,7 +13011,7 @@ Si 2.027e-04 SiO2(a) -0.83 -3.69 -2.86 SiO2 Sylvite -8.65 -7.84 0.81 KCl Talc -4.27 19.24 23.50 Mg3Si4O10(OH)2 - Thenardite -10.65 -10.87 -0.22 Na2SO4 + Thenardite -10.65 -10.86 -0.22 Na2SO4 Vivianite 1.76 -34.24 -36.00 Fe3(PO4)2:8H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. @@ -13028,7 +13028,7 @@ Initial solution 49. Elements Molality Moles Alkalinity 1.097e-03 1.097e-03 - Amm 5.750e-04 5.750e-04 + Amm 5.429e-04 5.429e-04 Ca 4.566e-04 4.566e-04 Cl 3.215e-04 3.215e-04 F 4.538e-06 4.538e-06 @@ -13047,18 +13047,18 @@ Initial solution 49. pH = 7.410 pe = 4.000 - Specific Conductance (µS/cm, 7°C) = 129 + Specific Conductance (µS/cm, 7°C) = 127 Density (g/cm³) = 1.00000 Volume (L) = 1.00014 - Viscosity (mPa s) = 1.42435 + Viscosity (mPa s) = 1.42436 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.498e-03 + Ionic strength (mol/kgw) = 2.482e-03 Mass of water (kg) = 1.000e+00 - Total carbon (mol/kg) = 1.200e-03 - Total CO2 (mol/kg) = 1.200e-03 + Total carbon (mol/kg) = 1.201e-03 + Total CO2 (mol/kg) = 1.201e-03 Temperature (°C) = 7.10 - Electrical balance (eq) = 4.770e-04 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 12.97 + Electrical balance (eq) = 4.449e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 12.21 Iterations = 10 (496 overall) Total H = 1.110146e+02 Total O = 5.551061e+01 @@ -13074,194 +13074,194 @@ Initial solution 49. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 6.142e-08 5.820e-08 -7.212 -7.235 -0.023 -5.27 - H+ 4.089e-08 3.890e-08 -7.388 -7.410 -0.022 0.00 + OH- 6.141e-08 5.820e-08 -7.212 -7.235 -0.023 -5.27 + H+ 4.088e-08 3.890e-08 -7.388 -7.410 -0.022 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.02 -Amm 5.750e-04 - AmmH+ 5.726e-04 5.421e-04 -3.242 -3.266 -0.024 16.81 - Amm 2.061e-06 2.062e-06 -5.686 -5.686 0.000 23.24 - AmmHSO4- 3.023e-07 2.869e-07 -6.520 -6.542 -0.023 -24.18 -C(4) 1.200e-03 - HCO3- 1.073e-03 1.018e-03 -2.969 -2.992 -0.023 22.38 - CO2 1.232e-04 1.233e-04 -3.909 -3.909 0.000 33.50 - MgHCO3+ 1.064e-06 1.008e-06 -5.973 -5.996 -0.023 4.75 - CO3-2 9.627e-07 7.805e-07 -6.017 -6.108 -0.091 -6.90 - CaHCO3+ 6.543e-07 6.211e-07 -6.184 -6.207 -0.023 121.71 - CaCO3 3.839e-07 3.841e-07 -6.416 -6.416 0.000 -14.67 - FeHCO3+ 3.710e-07 3.516e-07 -6.431 -6.454 -0.023 (0) - NaHCO3 1.670e-07 1.672e-07 -6.777 -6.777 0.000 31.88 - MnHCO3+ 9.741e-08 9.241e-08 -7.011 -7.034 -0.023 (0) - FeCO3 6.461e-08 6.465e-08 -7.190 -7.189 0.000 (0) - MnCO3 6.308e-08 6.312e-08 -7.200 -7.200 0.000 (0) - MgCO3 4.998e-08 5.001e-08 -7.301 -7.301 0.000 -17.07 - KHCO3 9.699e-09 9.699e-09 -8.013 -8.013 0.000 40.90 - (CO2)2 1.447e-10 1.448e-10 -9.839 -9.839 0.000 66.99 +Amm 5.429e-04 + AmmH+ 5.406e-04 5.119e-04 -3.267 -3.291 -0.024 16.81 + Amm 1.946e-06 1.947e-06 -5.711 -5.711 0.000 23.24 + AmmHSO4- 2.856e-07 2.712e-07 -6.544 -6.567 -0.023 -24.19 +C(4) 1.201e-03 + HCO3- 1.073e-03 1.019e-03 -2.969 -2.992 -0.023 22.38 + CO2 1.233e-04 1.233e-04 -3.909 -3.909 0.000 33.50 + MgHCO3+ 1.065e-06 1.009e-06 -5.973 -5.996 -0.023 4.75 + CO3-2 9.623e-07 7.807e-07 -6.017 -6.108 -0.091 -6.90 + CaHCO3+ 6.547e-07 6.217e-07 -6.184 -6.206 -0.023 121.71 + CaCO3 3.842e-07 3.844e-07 -6.415 -6.415 0.000 -14.67 + FeHCO3+ 3.712e-07 3.519e-07 -6.430 -6.454 -0.023 (0) + NaHCO3 1.671e-07 1.673e-07 -6.777 -6.777 0.000 31.88 + MnHCO3+ 9.747e-08 9.248e-08 -7.011 -7.034 -0.023 (0) + FeCO3 6.465e-08 6.469e-08 -7.189 -7.189 0.000 (0) + MnCO3 6.313e-08 6.316e-08 -7.200 -7.200 0.000 (0) + MgCO3 5.003e-08 5.006e-08 -7.301 -7.301 0.000 -17.07 + KHCO3 9.703e-09 9.703e-09 -8.013 -8.013 0.000 40.90 + (CO2)2 1.448e-10 1.449e-10 -9.839 -9.839 0.000 66.99 Ca 4.566e-04 - Ca+2 4.503e-04 3.650e-04 -3.346 -3.438 -0.091 -18.49 - CaSO4 3.707e-06 3.709e-06 -5.431 -5.431 0.000 6.60 - CaHPO4 1.469e-06 1.470e-06 -5.833 -5.833 0.000 (0) - CaHCO3+ 6.543e-07 6.211e-07 -6.184 -6.207 -0.023 121.71 - CaCO3 3.839e-07 3.841e-07 -6.416 -6.416 0.000 -14.67 - CaPO4- 6.581e-08 6.245e-08 -7.182 -7.204 -0.023 (0) - CaH2PO4+ 4.987e-08 4.732e-08 -7.302 -7.325 -0.023 (0) - CaOH+ 1.642e-09 1.557e-09 -8.785 -8.808 -0.023 (0) - CaHSO4+ 8.057e-13 7.637e-13 -12.094 -12.117 -0.023 (0) + Ca+2 4.503e-04 3.652e-04 -3.346 -3.437 -0.091 -18.49 + CaSO4 3.712e-06 3.714e-06 -5.430 -5.430 0.000 6.60 + CaHPO4 1.471e-06 1.472e-06 -5.832 -5.832 0.000 (0) + CaHCO3+ 6.547e-07 6.217e-07 -6.184 -6.206 -0.023 121.71 + CaCO3 3.842e-07 3.844e-07 -6.415 -6.415 0.000 -14.67 + CaPO4- 6.586e-08 6.251e-08 -7.181 -7.204 -0.023 (0) + CaH2PO4+ 4.991e-08 4.737e-08 -7.302 -7.325 -0.023 (0) + CaOH+ 1.643e-09 1.558e-09 -8.784 -8.807 -0.023 (0) + CaHSO4+ 8.066e-13 7.647e-13 -12.093 -12.116 -0.023 (0) Cl 3.215e-04 - Cl- 3.215e-04 3.046e-04 -3.493 -3.516 -0.023 17.16 - FeCl+ 1.532e-09 1.452e-09 -8.815 -8.838 -0.023 (0) - MnCl+ 1.332e-09 1.263e-09 -8.876 -8.898 -0.023 -9.52 - HCl 4.551e-12 4.562e-12 -11.342 -11.341 0.001 (0) - MnCl2 1.679e-13 1.680e-13 -12.775 -12.775 0.000 115.31 - MnCl3- 1.486e-17 1.410e-17 -16.828 -16.851 -0.023 43.95 - FeCl+2 7.215e-18 5.842e-18 -17.142 -17.233 -0.092 (0) - FeCl2+ 1.533e-20 1.454e-20 -19.815 -19.837 -0.023 (0) - FeCl3 4.426e-25 4.429e-25 -24.354 -24.354 0.000 (0) + Cl- 3.215e-04 3.047e-04 -3.493 -3.516 -0.023 17.16 + FeCl+ 1.532e-09 1.453e-09 -8.815 -8.838 -0.023 (0) + MnCl+ 1.333e-09 1.264e-09 -8.875 -8.898 -0.023 -9.52 + HCl 4.552e-12 4.563e-12 -11.342 -11.341 0.001 (0) + MnCl2 1.680e-13 1.681e-13 -12.775 -12.774 0.000 115.31 + MnCl3- 1.487e-17 1.411e-17 -16.828 -16.851 -0.023 43.95 + FeCl+2 7.215e-18 5.846e-18 -17.142 -17.233 -0.091 (0) + FeCl2+ 1.534e-20 1.455e-20 -19.814 -19.837 -0.023 (0) + FeCl3 4.430e-25 4.433e-25 -24.354 -24.353 0.000 (0) F 4.538e-06 F- 4.518e-06 4.281e-06 -5.345 -5.368 -0.023 -1.80 - MgF+ 1.867e-08 1.771e-08 -7.729 -7.752 -0.023 -10.63 - NaF 7.972e-10 7.977e-10 -9.098 -9.098 0.000 6.37 + MgF+ 1.868e-08 1.772e-08 -7.729 -7.752 -0.023 -10.63 + NaF 7.975e-10 7.979e-10 -9.098 -9.098 0.000 6.37 HF 1.832e-10 1.833e-10 -9.737 -9.737 0.000 11.41 - FeF+ 1.559e-10 1.478e-10 -9.807 -9.830 -0.023 (0) - MnF+ 3.178e-11 3.015e-11 -10.498 -10.521 -0.023 (0) - FeF+2 7.273e-15 5.890e-15 -14.138 -14.230 -0.092 (0) - HF2- 2.650e-15 2.512e-15 -14.577 -14.600 -0.023 20.82 - FeF2+ 8.437e-16 8.003e-16 -15.074 -15.097 -0.023 (0) - FeF3 5.087e-18 5.090e-18 -17.294 -17.293 0.000 (0) - SiF6-2 1.801e-35 1.458e-35 -34.744 -34.836 -0.092 40.82 + FeF+ 1.560e-10 1.479e-10 -9.807 -9.830 -0.023 (0) + MnF+ 3.180e-11 3.017e-11 -10.498 -10.520 -0.023 (0) + FeF+2 7.273e-15 5.893e-15 -14.138 -14.230 -0.091 (0) + HF2- 2.650e-15 2.513e-15 -14.577 -14.600 -0.023 20.82 + FeF2+ 8.442e-16 8.009e-16 -15.074 -15.096 -0.023 (0) + FeF3 5.091e-18 5.094e-18 -17.293 -17.293 0.000 (0) + SiF6-2 1.802e-35 1.460e-35 -34.744 -34.836 -0.091 40.81 Fe(2) 4.881e-06 - Fe+2 4.251e-06 3.453e-06 -5.372 -5.462 -0.090 -23.58 - FeHCO3+ 3.710e-07 3.516e-07 -6.431 -6.454 -0.023 (0) - FeHPO4 1.441e-07 1.441e-07 -6.841 -6.841 0.000 (0) - FeCO3 6.461e-08 6.465e-08 -7.190 -7.189 0.000 (0) - FeSO4 2.856e-08 2.858e-08 -7.544 -7.544 0.000 44.10 - FeH2PO4+ 1.333e-08 1.265e-08 -7.875 -7.898 -0.023 (0) - FeOH+ 7.130e-09 6.763e-09 -8.147 -8.170 -0.023 (0) - FeCl+ 1.532e-09 1.452e-09 -8.815 -8.838 -0.023 (0) - FeF+ 1.559e-10 1.478e-10 -9.807 -9.830 -0.023 (0) - Fe(OH)2 2.822e-13 2.824e-13 -12.549 -12.549 0.000 (0) - FeHSO4+ 7.622e-15 7.225e-15 -14.118 -14.141 -0.023 (0) - Fe(OH)3- 2.358e-16 2.236e-16 -15.628 -15.650 -0.023 (0) -Fe(3) 6.526e-07 - Fe(OH)3 3.746e-07 3.748e-07 -6.426 -6.426 0.000 (0) - Fe(OH)2+ 2.736e-07 2.596e-07 -6.563 -6.586 -0.023 (0) - Fe(OH)4- 4.307e-09 4.087e-09 -8.366 -8.389 -0.023 (0) - FeOH+2 7.757e-11 6.282e-11 -10.110 -10.202 -0.092 (0) - FeF+2 7.273e-15 5.890e-15 -14.138 -14.230 -0.092 (0) - FeH2PO4+2 2.819e-15 2.285e-15 -14.550 -14.641 -0.091 (0) - FeHPO4+ 1.857e-15 1.762e-15 -14.731 -14.754 -0.023 (0) - Fe+3 1.818e-15 1.161e-15 -14.741 -14.935 -0.195 (0) - FeF2+ 8.437e-16 8.003e-16 -15.074 -15.097 -0.023 (0) - FeSO4+ 5.806e-16 5.508e-16 -15.236 -15.259 -0.023 (0) - FeCl+2 7.215e-18 5.842e-18 -17.142 -17.233 -0.092 (0) - FeF3 5.087e-18 5.090e-18 -17.294 -17.293 0.000 (0) - Fe(SO4)2- 7.779e-19 7.374e-19 -18.109 -18.132 -0.023 (0) - Fe2(OH)2+4 5.489e-19 2.333e-19 -18.260 -18.632 -0.372 (0) - FeCl2+ 1.533e-20 1.454e-20 -19.815 -19.837 -0.023 (0) - Fe3(OH)4+5 2.793e-22 7.335e-23 -21.554 -22.135 -0.581 (0) - FeHSO4+2 7.560e-23 6.104e-23 -22.121 -22.214 -0.093 (0) - FeCl3 4.426e-25 4.429e-25 -24.354 -24.354 0.000 (0) + Fe+2 4.250e-06 3.454e-06 -5.372 -5.462 -0.090 -23.58 + FeHCO3+ 3.712e-07 3.519e-07 -6.430 -6.454 -0.023 (0) + FeHPO4 1.442e-07 1.443e-07 -6.841 -6.841 0.000 (0) + FeCO3 6.465e-08 6.469e-08 -7.189 -7.189 0.000 (0) + FeSO4 2.859e-08 2.861e-08 -7.544 -7.543 0.000 44.10 + FeH2PO4+ 1.334e-08 1.266e-08 -7.875 -7.898 -0.023 (0) + FeOH+ 7.132e-09 6.766e-09 -8.147 -8.170 -0.023 (0) + FeCl+ 1.532e-09 1.453e-09 -8.815 -8.838 -0.023 (0) + FeF+ 1.560e-10 1.479e-10 -9.807 -9.830 -0.023 (0) + Fe(OH)2 2.823e-13 2.825e-13 -12.549 -12.549 0.000 (0) + FeHSO4+ 7.630e-15 7.233e-15 -14.117 -14.141 -0.023 (0) + Fe(OH)3- 2.358e-16 2.237e-16 -15.627 -15.650 -0.023 (0) +Fe(3) 6.529e-07 + Fe(OH)3 3.748e-07 3.750e-07 -6.426 -6.426 0.000 (0) + Fe(OH)2+ 2.737e-07 2.598e-07 -6.563 -6.585 -0.023 (0) + Fe(OH)4- 4.309e-09 4.089e-09 -8.366 -8.388 -0.023 (0) + FeOH+2 7.756e-11 6.284e-11 -10.110 -10.202 -0.091 (0) + FeF+2 7.273e-15 5.893e-15 -14.138 -14.230 -0.091 (0) + FeH2PO4+2 2.819e-15 2.287e-15 -14.550 -14.641 -0.091 (0) + FeHPO4+ 1.858e-15 1.763e-15 -14.731 -14.754 -0.023 (0) + Fe+3 1.816e-15 1.162e-15 -14.741 -14.935 -0.194 (0) + FeF2+ 8.442e-16 8.009e-16 -15.074 -15.096 -0.023 (0) + FeSO4+ 5.812e-16 5.514e-16 -15.236 -15.259 -0.023 (0) + FeCl+2 7.215e-18 5.846e-18 -17.142 -17.233 -0.091 (0) + FeF3 5.091e-18 5.094e-18 -17.293 -17.293 0.000 (0) + Fe(SO4)2- 7.793e-19 7.389e-19 -18.108 -18.131 -0.023 (0) + Fe2(OH)2+4 5.480e-19 2.335e-19 -18.261 -18.632 -0.371 (0) + FeCl2+ 1.534e-20 1.455e-20 -19.814 -19.837 -0.023 (0) + Fe3(OH)4+5 2.786e-22 7.344e-23 -21.555 -22.134 -0.579 (0) + FeHSO4+2 7.565e-23 6.112e-23 -22.121 -22.214 -0.093 (0) + FeCl3 4.430e-25 4.433e-25 -24.354 -24.353 0.000 (0) H(0) 2.589e-26 - H2 1.294e-26 1.295e-26 -25.888 -25.888 0.000 28.63 + H2 1.295e-26 1.295e-26 -25.888 -25.888 0.000 28.63 K 3.069e-05 K+ 3.065e-05 2.905e-05 -4.514 -4.537 -0.023 8.25 - KSO4- 2.952e-08 2.804e-08 -7.530 -7.552 -0.022 11.87 - KHCO3 9.699e-09 9.699e-09 -8.013 -8.013 0.000 40.90 - KHPO4- 6.259e-10 5.939e-10 -9.204 -9.226 -0.023 39.74 + KSO4- 2.954e-08 2.806e-08 -7.530 -7.552 -0.022 11.87 + KHCO3 9.703e-09 9.703e-09 -8.013 -8.013 0.000 40.90 + KHPO4- 6.261e-10 5.942e-10 -9.203 -9.226 -0.023 39.74 Mg 1.115e-04 - Mg+2 1.089e-04 8.840e-05 -3.963 -4.054 -0.090 -21.06 - MgHCO3+ 1.064e-06 1.008e-06 -5.973 -5.996 -0.023 4.75 - MgSO4 9.579e-07 9.590e-07 -6.019 -6.018 0.000 -16.22 - MgHPO4 4.812e-07 4.815e-07 -6.318 -6.317 0.000 (0) - MgCO3 4.998e-08 5.001e-08 -7.301 -7.301 0.000 -17.07 - MgPO4- 2.150e-08 2.040e-08 -7.668 -7.690 -0.023 (0) - MgF+ 1.867e-08 1.771e-08 -7.729 -7.752 -0.023 -10.63 - MgH2PO4+ 1.538e-08 1.460e-08 -7.813 -7.836 -0.023 (0) - MgOH+ 1.556e-09 1.478e-09 -8.808 -8.830 -0.022 (0) - Mg(SO4)2-2 3.648e-10 2.973e-10 -9.438 -9.527 -0.089 -3.86 + Mg+2 1.089e-04 8.845e-05 -3.963 -4.053 -0.090 -21.06 + MgHCO3+ 1.065e-06 1.009e-06 -5.973 -5.996 -0.023 4.75 + MgSO4 9.592e-07 9.603e-07 -6.018 -6.018 0.000 -16.22 + MgHPO4 4.817e-07 4.819e-07 -6.317 -6.317 0.000 (0) + MgCO3 5.003e-08 5.006e-08 -7.301 -7.301 0.000 -17.07 + MgPO4- 2.152e-08 2.042e-08 -7.667 -7.690 -0.023 (0) + MgF+ 1.868e-08 1.772e-08 -7.729 -7.752 -0.023 -10.63 + MgH2PO4+ 1.539e-08 1.461e-08 -7.813 -7.835 -0.023 (0) + MgOH+ 1.557e-09 1.479e-09 -8.808 -8.830 -0.022 (0) + Mg(SO4)2-2 3.653e-10 2.979e-10 -9.437 -9.526 -0.089 -3.89 Mn(2) 1.424e-06 - Mn+2 1.253e-06 1.018e-06 -5.902 -5.992 -0.090 -21.25 - MnHCO3+ 9.741e-08 9.241e-08 -7.011 -7.034 -0.023 (0) - MnCO3 6.308e-08 6.312e-08 -7.200 -7.200 0.000 (0) - MnSO4 8.295e-09 8.299e-09 -8.081 -8.081 0.000 33.15 - MnCl+ 1.332e-09 1.263e-09 -8.876 -8.898 -0.023 -9.52 - MnOH+ 1.501e-10 1.424e-10 -9.824 -9.846 -0.023 (0) - MnF+ 3.178e-11 3.015e-11 -10.498 -10.521 -0.023 (0) - MnCl2 1.679e-13 1.680e-13 -12.775 -12.775 0.000 115.31 - MnCl3- 1.486e-17 1.410e-17 -16.828 -16.851 -0.023 43.95 - Mn(NO3)2 1.682e-18 1.683e-18 -17.774 -17.774 0.000 47.27 - Mn(OH)3- 2.888e-19 2.740e-19 -18.539 -18.562 -0.023 (0) -Mn(3) 3.051e-29 - Mn+3 3.051e-29 1.949e-29 -28.516 -28.710 -0.195 (0) + Mn+2 1.253e-06 1.019e-06 -5.902 -5.992 -0.090 -21.25 + MnHCO3+ 9.747e-08 9.248e-08 -7.011 -7.034 -0.023 (0) + MnCO3 6.313e-08 6.316e-08 -7.200 -7.200 0.000 (0) + MnSO4 8.305e-09 8.310e-09 -8.081 -8.080 0.000 33.15 + MnCl+ 1.333e-09 1.264e-09 -8.875 -8.898 -0.023 -9.52 + MnOH+ 1.502e-10 1.425e-10 -9.823 -9.846 -0.023 (0) + MnF+ 3.180e-11 3.017e-11 -10.498 -10.520 -0.023 (0) + MnCl2 1.680e-13 1.681e-13 -12.775 -12.774 0.000 115.31 + MnCl3- 1.487e-17 1.411e-17 -16.828 -16.851 -0.023 43.95 + Mn(NO3)2 1.684e-18 1.685e-18 -17.774 -17.773 0.000 47.27 + Mn(OH)3- 2.889e-19 2.741e-19 -18.539 -18.562 -0.023 (0) +Mn(3) 3.048e-29 + Mn+3 3.048e-29 1.950e-29 -28.516 -28.710 -0.194 (0) N(3) 3.978e-07 NO2- 3.978e-07 3.768e-07 -6.400 -6.424 -0.024 23.60 N(5) 6.661e-07 - NO3- 6.661e-07 6.309e-07 -6.176 -6.200 -0.024 27.18 - Mn(NO3)2 1.682e-18 1.683e-18 -17.774 -17.774 0.000 47.27 + NO3- 6.661e-07 6.310e-07 -6.176 -6.200 -0.024 27.18 + Mn(NO3)2 1.684e-18 1.685e-18 -17.774 -17.773 0.000 47.27 Na 3.419e-04 - Na+ 3.415e-04 3.238e-04 -3.467 -3.490 -0.023 -2.72 - NaSO4- 2.998e-07 2.845e-07 -6.523 -6.546 -0.023 -23.58 - NaHCO3 1.670e-07 1.672e-07 -6.777 -6.777 0.000 31.88 - NaHPO4- 6.978e-09 6.621e-09 -8.156 -8.179 -0.023 34.08 - NaF 7.972e-10 7.977e-10 -9.098 -9.098 0.000 6.37 - NaOH 1.883e-21 1.885e-21 -20.725 -20.725 0.000 (0) + Na+ 3.415e-04 3.239e-04 -3.467 -3.490 -0.023 -2.72 + NaSO4- 3.000e-07 2.848e-07 -6.523 -6.545 -0.023 -23.59 + NaHCO3 1.671e-07 1.673e-07 -6.777 -6.777 0.000 31.88 + NaHPO4- 6.980e-09 6.625e-09 -8.156 -8.179 -0.023 34.08 + NaF 7.975e-10 7.979e-10 -9.098 -9.098 0.000 6.37 + NaOH 1.884e-21 1.885e-21 -20.725 -20.725 0.000 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -46.751 -46.750 0.000 28.58 P 2.292e-05 - HPO4-2 1.295e-05 1.049e-05 -4.888 -4.979 -0.092 7.07 - H2PO4- 7.705e-06 7.311e-06 -5.113 -5.136 -0.023 33.59 - CaHPO4 1.469e-06 1.470e-06 -5.833 -5.833 0.000 (0) - MgHPO4 4.812e-07 4.815e-07 -6.318 -6.317 0.000 (0) - FeHPO4 1.441e-07 1.441e-07 -6.841 -6.841 0.000 (0) - CaPO4- 6.581e-08 6.245e-08 -7.182 -7.204 -0.023 (0) - CaH2PO4+ 4.987e-08 4.732e-08 -7.302 -7.325 -0.023 (0) - MgPO4- 2.150e-08 2.040e-08 -7.668 -7.690 -0.023 (0) - MgH2PO4+ 1.538e-08 1.460e-08 -7.813 -7.836 -0.023 (0) - FeH2PO4+ 1.333e-08 1.265e-08 -7.875 -7.898 -0.023 (0) - NaHPO4- 6.978e-09 6.621e-09 -8.156 -8.179 -0.023 34.08 - KHPO4- 6.259e-10 5.939e-10 -9.204 -9.226 -0.023 39.74 - PO4-3 1.345e-10 8.305e-11 -9.871 -10.081 -0.209 -21.75 - H3PO4 3.335e-11 3.337e-11 -10.477 -10.477 0.000 46.11 - FeH2PO4+2 2.819e-15 2.285e-15 -14.550 -14.641 -0.091 (0) - FeHPO4+ 1.857e-15 1.762e-15 -14.731 -14.754 -0.023 (0) + HPO4-2 1.295e-05 1.049e-05 -4.888 -4.979 -0.091 7.07 + H2PO4- 7.706e-06 7.313e-06 -5.113 -5.136 -0.023 33.59 + CaHPO4 1.471e-06 1.472e-06 -5.832 -5.832 0.000 (0) + MgHPO4 4.817e-07 4.819e-07 -6.317 -6.317 0.000 (0) + FeHPO4 1.442e-07 1.443e-07 -6.841 -6.841 0.000 (0) + CaPO4- 6.586e-08 6.251e-08 -7.181 -7.204 -0.023 (0) + CaH2PO4+ 4.991e-08 4.737e-08 -7.302 -7.325 -0.023 (0) + MgPO4- 2.152e-08 2.042e-08 -7.667 -7.690 -0.023 (0) + MgH2PO4+ 1.539e-08 1.461e-08 -7.813 -7.835 -0.023 (0) + FeH2PO4+ 1.334e-08 1.266e-08 -7.875 -7.898 -0.023 (0) + NaHPO4- 6.980e-09 6.625e-09 -8.156 -8.179 -0.023 34.08 + KHPO4- 6.261e-10 5.942e-10 -9.203 -9.226 -0.023 39.74 + PO4-3 1.344e-10 8.308e-11 -9.872 -10.080 -0.209 -21.75 + H3PO4 3.336e-11 3.338e-11 -10.477 -10.476 0.000 46.11 + FeH2PO4+2 2.819e-15 2.287e-15 -14.550 -14.641 -0.091 (0) + FeHPO4+ 1.858e-15 1.763e-15 -14.731 -14.754 -0.023 (0) S(6) 8.677e-05 - SO4-2 8.143e-05 6.592e-05 -4.089 -4.181 -0.092 12.68 - CaSO4 3.707e-06 3.709e-06 -5.431 -5.431 0.000 6.60 - MgSO4 9.579e-07 9.590e-07 -6.019 -6.018 0.000 -16.22 - AmmHSO4- 3.023e-07 2.869e-07 -6.520 -6.542 -0.023 -24.18 - NaSO4- 2.998e-07 2.845e-07 -6.523 -6.546 -0.023 -23.58 - KSO4- 2.952e-08 2.804e-08 -7.530 -7.552 -0.022 11.87 - FeSO4 2.856e-08 2.858e-08 -7.544 -7.544 0.000 44.10 - MnSO4 8.295e-09 8.299e-09 -8.081 -8.081 0.000 33.15 - Mg(SO4)2-2 3.648e-10 2.973e-10 -9.438 -9.527 -0.089 -3.86 - HSO4- 1.836e-10 1.740e-10 -9.736 -9.759 -0.023 38.52 - CaHSO4+ 8.057e-13 7.637e-13 -12.094 -12.117 -0.023 (0) - FeHSO4+ 7.622e-15 7.225e-15 -14.118 -14.141 -0.023 (0) - FeSO4+ 5.806e-16 5.508e-16 -15.236 -15.259 -0.023 (0) - Fe(SO4)2- 7.779e-19 7.374e-19 -18.109 -18.132 -0.023 (0) - FeHSO4+2 7.560e-23 6.104e-23 -22.121 -22.214 -0.093 (0) + SO4-2 8.144e-05 6.597e-05 -4.089 -4.181 -0.091 12.68 + CaSO4 3.712e-06 3.714e-06 -5.430 -5.430 0.000 6.60 + MgSO4 9.592e-07 9.603e-07 -6.018 -6.018 0.000 -16.22 + NaSO4- 3.000e-07 2.848e-07 -6.523 -6.545 -0.023 -23.59 + AmmHSO4- 2.856e-07 2.712e-07 -6.544 -6.567 -0.023 -24.19 + KSO4- 2.954e-08 2.806e-08 -7.530 -7.552 -0.022 11.87 + FeSO4 2.859e-08 2.861e-08 -7.544 -7.543 0.000 44.10 + MnSO4 8.305e-09 8.310e-09 -8.081 -8.080 0.000 33.15 + Mg(SO4)2-2 3.653e-10 2.979e-10 -9.437 -9.526 -0.089 -3.89 + HSO4- 1.837e-10 1.742e-10 -9.736 -9.759 -0.023 38.52 + CaHSO4+ 8.066e-13 7.647e-13 -12.093 -12.116 -0.023 (0) + FeHSO4+ 7.630e-15 7.233e-15 -14.117 -14.141 -0.023 (0) + FeSO4+ 5.812e-16 5.514e-16 -15.236 -15.259 -0.023 (0) + Fe(SO4)2- 7.793e-19 7.389e-19 -18.108 -18.131 -0.023 (0) + FeHSO4+2 7.565e-23 6.112e-23 -22.121 -22.214 -0.093 (0) Si 1.186e-04 H4SiO4 1.184e-04 1.185e-04 -3.927 -3.926 0.000 54.08 H3SiO4- 2.346e-07 2.224e-07 -6.630 -6.653 -0.023 27.22 - H2SiO4-2 1.310e-13 1.062e-13 -12.883 -12.974 -0.091 (0) - SiF6-2 1.801e-35 1.458e-35 -34.744 -34.836 -0.092 40.82 + H2SiO4-2 1.309e-13 1.062e-13 -12.883 -12.974 -0.091 (0) + SiF6-2 1.802e-35 1.460e-35 -34.744 -34.836 -0.091 40.81 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(280 K, 1 atm) - Amm(g) -7.88 -5.69 2.20 Amm + Amm(g) -7.91 -5.71 2.20 Amm Anhydrite -3.52 -7.62 -4.09 CaSO4 - Aragonite -1.30 -9.55 -8.24 CaCO3 + Aragonite -1.30 -9.54 -8.24 CaCO3 Arcanite -11.09 -13.25 -2.16 K2SO4 - Calcite -1.15 -9.55 -8.40 CaCO3 + Calcite -1.15 -9.54 -8.40 CaCO3 Chalcedony -0.15 -3.93 -3.77 SiO2 Chrysotile -10.11 24.45 34.56 Mg3Si2O5(OH)4 CO2(g) -2.68 -3.91 -1.23 CO2 Dolomite -2.85 -19.71 -16.86 CaMg(CO3)2 - Epsomite -6.39 -8.23 -1.85 MgSO4:7H2O - Fe(OH)3(a) 2.40 7.29 4.89 Fe(OH)3 + Epsomite -6.38 -8.23 -1.85 MgSO4:7H2O + Fe(OH)3(a) 2.40 7.30 4.89 Fe(OH)3 Fluorite -3.33 -14.17 -10.84 CaF2 - Goethite 7.62 7.29 -0.32 FeOOH + Goethite 7.62 7.30 -0.32 FeOOH Gypsum -3.01 -7.62 -4.60 CaSO4:2H2O H2(g) -22.84 -25.89 -3.04 H2 H2O(g) -1.99 -0.00 1.99 H2O @@ -13285,7 +13285,7 @@ Si 1.186e-04 Siderite -0.80 -11.57 -10.77 FeCO3 SiO2(a) -1.06 -3.93 -2.87 SiO2 Sylvite -8.86 -8.05 0.80 KCl - Talc -6.98 16.59 23.57 Mg3Si4O10(OH)2 + Talc -6.97 16.59 23.57 Mg3Si4O10(OH)2 Thenardite -10.95 -11.16 -0.21 Na2SO4 Vivianite -0.55 -36.55 -36.00 Fe3(PO4)2:8H2O @@ -13303,7 +13303,7 @@ Initial solution 50. Elements Molality Moles Alkalinity 1.063e-03 1.063e-03 - Amm 5.379e-04 5.379e-04 + Amm 5.079e-04 5.079e-04 Ca 4.242e-04 4.242e-04 Cl 3.069e-04 3.069e-04 F 4.190e-06 4.190e-06 @@ -13321,20 +13321,20 @@ Initial solution 50. pH = 7.160 pe = 4.000 - Specific Conductance (µS/cm, 8°C) = 141 + Specific Conductance (µS/cm, 8°C) = 139 Density (g/cm³) = 0.99993 Volume (L) = 1.00023 - Viscosity (mPa s) = 1.36597 + Viscosity (mPa s) = 1.36598 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.602e-03 + Ionic strength (mol/kgw) = 2.587e-03 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 1.257e-03 Total CO2 (mol/kg) = 1.257e-03 Temperature (°C) = 8.50 - Electrical balance (eq) = 3.735e-04 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 9.89 + Electrical balance (eq) = 3.434e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 9.17 Iterations = 11 (507 overall) - Total H = 1.110146e+02 + Total H = 1.110145e+02 Total O = 5.551103e+01 ----------------------------Distribution of species---------------------------- @@ -13342,189 +13342,189 @@ Initial solution 50. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - H+ 7.279e-08 6.918e-08 -7.138 -7.160 -0.022 0.00 - OH- 3.928e-08 3.717e-08 -7.406 -7.430 -0.024 -5.13 + H+ 7.278e-08 6.918e-08 -7.138 -7.160 -0.022 0.00 + OH- 3.927e-08 3.717e-08 -7.406 -7.430 -0.024 -5.13 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.02 -Amm 5.379e-04 - AmmH+ 5.361e-04 5.069e-04 -3.271 -3.295 -0.024 16.93 - Amm 1.212e-06 1.213e-06 -5.917 -5.916 0.000 23.37 - AmmHSO4- 5.621e-07 5.330e-07 -6.250 -6.273 -0.023 -22.55 +Amm 5.079e-04 + AmmH+ 5.062e-04 4.787e-04 -3.296 -3.320 -0.024 16.93 + Amm 1.144e-06 1.145e-06 -5.941 -5.941 0.000 23.37 + AmmHSO4- 5.310e-07 5.037e-07 -6.275 -6.298 -0.023 -22.57 C(4) 1.257e-03 - HCO3- 1.047e-03 9.923e-04 -2.980 -3.003 -0.023 22.63 - CO2 2.065e-04 2.065e-04 -3.685 -3.685 0.000 33.58 - MgHCO3+ 1.186e-06 1.123e-06 -5.926 -5.950 -0.024 4.84 - CaHCO3+ 6.278e-07 5.954e-07 -6.202 -6.225 -0.023 121.81 - FeHCO3+ 5.739e-07 5.434e-07 -6.241 -6.265 -0.024 (0) - CO3-2 5.528e-07 4.463e-07 -6.257 -6.350 -0.093 -6.54 - CaCO3 2.028e-07 2.029e-07 -6.693 -6.693 0.000 -14.66 - NaHCO3 1.958e-07 1.960e-07 -6.708 -6.708 0.001 31.87 - MnHCO3+ 9.967e-08 9.444e-08 -7.001 -7.025 -0.023 (0) - FeCO3 5.859e-08 5.862e-08 -7.232 -7.232 0.000 (0) - MnCO3 3.783e-08 3.785e-08 -7.422 -7.422 0.000 (0) - MgCO3 3.336e-08 3.338e-08 -7.477 -7.477 0.000 -17.07 - KHCO3 1.411e-08 1.411e-08 -7.850 -7.850 0.000 40.91 - (CO2)2 4.297e-10 4.299e-10 -9.367 -9.367 0.000 67.15 + HCO3- 1.047e-03 9.925e-04 -2.980 -3.003 -0.023 22.63 + CO2 2.065e-04 2.066e-04 -3.685 -3.685 0.000 33.58 + MgHCO3+ 1.187e-06 1.124e-06 -5.926 -5.949 -0.024 4.84 + CaHCO3+ 6.282e-07 5.958e-07 -6.202 -6.225 -0.023 121.81 + FeHCO3+ 5.742e-07 5.438e-07 -6.241 -6.265 -0.024 (0) + CO3-2 5.526e-07 4.463e-07 -6.258 -6.350 -0.093 -6.54 + CaCO3 2.029e-07 2.031e-07 -6.693 -6.692 0.000 -14.66 + NaHCO3 1.959e-07 1.961e-07 -6.708 -6.708 0.001 31.87 + MnHCO3+ 9.972e-08 9.451e-08 -7.001 -7.025 -0.023 (0) + FeCO3 5.862e-08 5.866e-08 -7.232 -7.232 0.000 (0) + MnCO3 3.786e-08 3.788e-08 -7.422 -7.422 0.000 (0) + MgCO3 3.338e-08 3.340e-08 -7.476 -7.476 0.000 -17.07 + KHCO3 1.411e-08 1.412e-08 -7.850 -7.850 0.000 40.91 + (CO2)2 4.298e-10 4.301e-10 -9.367 -9.366 0.000 67.15 Ca 4.242e-04 - Ca+2 4.157e-04 3.355e-04 -3.381 -3.474 -0.093 -18.44 - CaSO4 6.591e-06 6.595e-06 -5.181 -5.181 0.000 6.69 - CaHPO4 9.620e-07 9.626e-07 -6.017 -6.017 0.000 (0) - CaHCO3+ 6.278e-07 5.954e-07 -6.202 -6.225 -0.023 121.81 - CaCO3 2.028e-07 2.029e-07 -6.693 -6.693 0.000 -14.66 - CaH2PO4+ 5.767e-08 5.466e-08 -7.239 -7.262 -0.023 (0) - CaPO4- 2.499e-08 2.368e-08 -7.602 -7.626 -0.023 (0) - CaOH+ 8.499e-10 8.047e-10 -9.071 -9.094 -0.024 (0) - CaHSO4+ 2.586e-12 2.448e-12 -11.587 -11.611 -0.024 (0) + Ca+2 4.157e-04 3.357e-04 -3.381 -3.474 -0.093 -18.44 + CaSO4 6.599e-06 6.603e-06 -5.181 -5.180 0.000 6.69 + CaHPO4 9.628e-07 9.634e-07 -6.016 -6.016 0.000 (0) + CaHCO3+ 6.282e-07 5.958e-07 -6.202 -6.225 -0.023 121.81 + CaCO3 2.029e-07 2.031e-07 -6.693 -6.692 0.000 -14.66 + CaH2PO4+ 5.771e-08 5.471e-08 -7.239 -7.262 -0.023 (0) + CaPO4- 2.500e-08 2.370e-08 -7.602 -7.625 -0.023 (0) + CaOH+ 8.502e-10 8.052e-10 -9.070 -9.094 -0.024 (0) + CaHSO4+ 2.589e-12 2.451e-12 -11.587 -11.611 -0.024 (0) Cl 3.069e-04 Cl- 3.069e-04 2.905e-04 -3.513 -3.537 -0.024 17.27 - FeCl+ 2.319e-09 2.196e-09 -8.635 -8.658 -0.024 (0) + FeCl+ 2.320e-09 2.197e-09 -8.635 -8.658 -0.024 (0) MnCl+ 1.334e-09 1.264e-09 -8.875 -8.898 -0.023 -8.82 - HCl 7.650e-12 7.669e-12 -11.116 -11.115 0.001 (0) - MnCl2 1.601e-13 1.602e-13 -12.796 -12.795 0.000 112.30 - MnCl3- 1.353e-17 1.282e-17 -16.869 -16.892 -0.023 43.91 - FeCl+2 1.256e-17 1.013e-17 -16.901 -16.995 -0.094 (0) - FeCl2+ 2.412e-20 2.286e-20 -19.618 -19.641 -0.023 (0) - FeCl3 6.635e-25 6.639e-25 -24.178 -24.178 0.000 (0) + HCl 7.651e-12 7.671e-12 -11.116 -11.115 0.001 (0) + MnCl2 1.603e-13 1.603e-13 -12.795 -12.795 0.000 112.30 + MnCl3- 1.354e-17 1.283e-17 -16.868 -16.892 -0.023 43.91 + FeCl+2 1.256e-17 1.013e-17 -16.901 -16.994 -0.093 (0) + FeCl2+ 2.414e-20 2.287e-20 -19.617 -19.641 -0.023 (0) + FeCl3 6.641e-25 6.645e-25 -24.178 -24.177 0.000 (0) F 4.190e-06 - F- 4.169e-06 3.945e-06 -5.380 -5.404 -0.024 -1.73 - MgF+ 2.025e-08 1.918e-08 -7.693 -7.717 -0.024 -10.62 - NaF 8.452e-10 8.457e-10 -9.073 -9.073 0.000 6.46 - HF 3.072e-10 3.074e-10 -9.513 -9.512 0.000 11.52 - FeF+ 2.282e-10 2.160e-10 -9.642 -9.665 -0.024 (0) - MnF+ 3.076e-11 2.915e-11 -10.512 -10.535 -0.023 (0) - FeF+2 1.193e-14 9.614e-15 -13.923 -14.017 -0.094 (0) - HF2- 4.173e-15 3.951e-15 -14.380 -14.403 -0.024 20.96 - FeF2+ 1.295e-15 1.227e-15 -14.888 -14.911 -0.023 (0) - FeF3 7.225e-18 7.229e-18 -17.141 -17.141 0.000 (0) - SiF6-2 1.014e-34 8.178e-35 -33.994 -34.087 -0.094 41.03 + F- 4.169e-06 3.946e-06 -5.380 -5.404 -0.024 -1.73 + MgF+ 2.027e-08 1.920e-08 -7.693 -7.717 -0.024 -10.62 + NaF 8.455e-10 8.460e-10 -9.073 -9.073 0.000 6.46 + HF 3.073e-10 3.075e-10 -9.512 -9.512 0.000 11.52 + FeF+ 2.283e-10 2.162e-10 -9.642 -9.665 -0.024 (0) + MnF+ 3.077e-11 2.916e-11 -10.512 -10.535 -0.023 (0) + FeF+2 1.193e-14 9.620e-15 -13.923 -14.017 -0.093 (0) + HF2- 4.174e-15 3.952e-15 -14.379 -14.403 -0.024 20.96 + FeF2+ 1.296e-15 1.228e-15 -14.888 -14.911 -0.023 (0) + FeF3 7.231e-18 7.236e-18 -17.141 -17.141 0.000 (0) + SiF6-2 1.015e-34 8.186e-35 -33.994 -34.087 -0.093 41.03 Fe(2) 7.686e-06 - Fe+2 6.771e-06 5.476e-06 -5.169 -5.262 -0.092 -23.42 - FeHCO3+ 5.739e-07 5.434e-07 -6.241 -6.265 -0.024 (0) - FeHPO4 1.580e-07 1.581e-07 -6.801 -6.801 0.000 (0) - FeSO4 8.911e-08 8.916e-08 -7.050 -7.050 0.000 41.53 - FeCO3 5.859e-08 5.862e-08 -7.232 -7.232 0.000 (0) - FeH2PO4+ 2.581e-08 2.446e-08 -7.588 -7.612 -0.023 (0) - FeOH+ 7.162e-09 6.786e-09 -8.145 -8.168 -0.023 (0) - FeCl+ 2.319e-09 2.196e-09 -8.635 -8.658 -0.024 (0) - FeF+ 2.282e-10 2.160e-10 -9.642 -9.665 -0.024 (0) - Fe(OH)2 1.826e-13 1.827e-13 -12.738 -12.738 0.000 (0) - FeHSO4+ 4.221e-14 3.996e-14 -13.375 -13.398 -0.024 (0) - Fe(OH)3- 8.723e-17 8.266e-17 -16.059 -16.083 -0.023 (0) -Fe(3) 3.193e-07 - Fe(OH)2+ 1.745e-07 1.654e-07 -6.758 -6.782 -0.023 (0) - Fe(OH)3 1.437e-07 1.438e-07 -6.842 -6.842 0.000 (0) - Fe(OH)4- 9.912e-10 9.395e-10 -9.004 -9.027 -0.023 (0) - FeOH+2 8.313e-11 6.702e-11 -10.080 -10.174 -0.094 (0) - FeF+2 1.193e-14 9.614e-15 -13.923 -14.017 -0.094 (0) - FeH2PO4+2 5.968e-15 4.817e-15 -14.224 -14.317 -0.093 (0) - Fe+3 3.171e-15 2.008e-15 -14.499 -14.697 -0.198 (0) - FeHPO4+ 2.341e-15 2.218e-15 -14.631 -14.654 -0.023 (0) - FeSO4+ 1.989e-15 1.885e-15 -14.701 -14.725 -0.023 (0) - FeF2+ 1.295e-15 1.227e-15 -14.888 -14.911 -0.023 (0) - FeCl+2 1.256e-17 1.013e-17 -16.901 -16.995 -0.094 (0) - FeF3 7.225e-18 7.229e-18 -17.141 -17.141 0.000 (0) - Fe(SO4)2- 5.127e-18 4.854e-18 -17.290 -17.314 -0.024 (0) - Fe2(OH)2+4 5.962e-19 2.488e-19 -18.225 -18.604 -0.380 (0) - FeCl2+ 2.412e-20 2.286e-20 -19.618 -19.641 -0.023 (0) - FeHSO4+2 4.580e-22 3.681e-22 -21.339 -21.434 -0.095 (0) - Fe3(OH)4+5 1.688e-22 4.308e-23 -21.773 -22.366 -0.593 (0) - FeCl3 6.635e-25 6.639e-25 -24.178 -24.178 0.000 (0) + Fe+2 6.770e-06 5.479e-06 -5.169 -5.261 -0.092 -23.42 + FeHCO3+ 5.742e-07 5.438e-07 -6.241 -6.265 -0.024 (0) + FeHPO4 1.581e-07 1.582e-07 -6.801 -6.801 0.000 (0) + FeSO4 8.921e-08 8.927e-08 -7.050 -7.049 0.000 41.53 + FeCO3 5.862e-08 5.866e-08 -7.232 -7.232 0.000 (0) + FeH2PO4+ 2.582e-08 2.448e-08 -7.588 -7.611 -0.023 (0) + FeOH+ 7.164e-09 6.789e-09 -8.145 -8.168 -0.023 (0) + FeCl+ 2.320e-09 2.197e-09 -8.635 -8.658 -0.024 (0) + FeF+ 2.283e-10 2.162e-10 -9.642 -9.665 -0.024 (0) + Fe(OH)2 1.827e-13 1.828e-13 -12.738 -12.738 0.000 (0) + FeHSO4+ 4.225e-14 4.001e-14 -13.374 -13.398 -0.024 (0) + Fe(OH)3- 8.726e-17 8.270e-17 -16.059 -16.083 -0.023 (0) +Fe(3) 3.194e-07 + Fe(OH)2+ 1.745e-07 1.654e-07 -6.758 -6.781 -0.023 (0) + Fe(OH)3 1.438e-07 1.439e-07 -6.842 -6.842 0.000 (0) + Fe(OH)4- 9.915e-10 9.399e-10 -9.004 -9.027 -0.023 (0) + FeOH+2 8.312e-11 6.705e-11 -10.080 -10.174 -0.093 (0) + FeF+2 1.193e-14 9.620e-15 -13.923 -14.017 -0.093 (0) + FeH2PO4+2 5.969e-15 4.821e-15 -14.224 -14.317 -0.093 (0) + Fe+3 3.169e-15 2.009e-15 -14.499 -14.697 -0.198 (0) + FeHPO4+ 2.342e-15 2.220e-15 -14.630 -14.654 -0.023 (0) + FeSO4+ 1.991e-15 1.887e-15 -14.701 -14.724 -0.023 (0) + FeF2+ 1.296e-15 1.228e-15 -14.888 -14.911 -0.023 (0) + FeCl+2 1.256e-17 1.013e-17 -16.901 -16.994 -0.093 (0) + FeF3 7.231e-18 7.236e-18 -17.141 -17.141 0.000 (0) + Fe(SO4)2- 5.136e-18 4.863e-18 -17.289 -17.313 -0.024 (0) + Fe2(OH)2+4 5.954e-19 2.490e-19 -18.225 -18.604 -0.379 (0) + FeCl2+ 2.414e-20 2.287e-20 -19.617 -19.641 -0.023 (0) + FeHSO4+2 4.583e-22 3.685e-22 -21.339 -21.434 -0.095 (0) + Fe3(OH)4+5 1.684e-22 4.314e-23 -21.774 -22.365 -0.591 (0) + FeCl3 6.641e-25 6.645e-25 -24.178 -24.177 0.000 (0) H(0) 8.059e-26 H2 4.030e-26 4.032e-26 -25.395 -25.394 0.000 28.63 K 4.476e-05 - K+ 4.466e-05 4.227e-05 -4.350 -4.374 -0.024 8.33 - KSO4- 8.223e-08 7.803e-08 -7.085 -7.108 -0.023 12.13 - KHCO3 1.411e-08 1.411e-08 -7.850 -7.850 0.000 40.91 - KHPO4- 6.307e-10 5.978e-10 -9.200 -9.223 -0.023 39.58 + K+ 4.466e-05 4.228e-05 -4.350 -4.374 -0.024 8.33 + KSO4- 8.229e-08 7.810e-08 -7.085 -7.107 -0.023 12.13 + KHCO3 1.411e-08 1.412e-08 -7.850 -7.850 0.000 40.91 + KHPO4- 6.308e-10 5.980e-10 -9.200 -9.223 -0.023 39.58 Mg 1.288e-04 - Mg+2 1.249e-04 1.010e-04 -3.903 -3.996 -0.092 -21.12 - MgSO4 2.170e-06 2.172e-06 -5.664 -5.663 0.001 -15.37 - MgHCO3+ 1.186e-06 1.123e-06 -5.926 -5.950 -0.024 4.84 - MgHPO4 3.916e-07 3.918e-07 -6.407 -6.407 0.000 (0) - MgCO3 3.336e-08 3.338e-08 -7.477 -7.477 0.000 -17.07 - MgH2PO4+ 2.211e-08 2.096e-08 -7.655 -7.679 -0.023 (0) - MgF+ 2.025e-08 1.918e-08 -7.693 -7.717 -0.024 -10.62 - MgPO4- 1.015e-08 9.618e-09 -7.994 -8.017 -0.023 (0) - Mg(SO4)2-2 1.540e-09 1.249e-09 -8.813 -8.903 -0.091 -3.37 - MgOH+ 1.154e-09 1.095e-09 -8.938 -8.961 -0.023 (0) + Mg+2 1.249e-04 1.010e-04 -3.903 -3.995 -0.092 -21.12 + MgSO4 2.173e-06 2.175e-06 -5.663 -5.663 0.001 -15.37 + MgHCO3+ 1.187e-06 1.124e-06 -5.926 -5.949 -0.024 4.84 + MgHPO4 3.919e-07 3.921e-07 -6.407 -6.407 0.000 (0) + MgCO3 3.338e-08 3.340e-08 -7.476 -7.476 0.000 -17.07 + MgH2PO4+ 2.212e-08 2.097e-08 -7.655 -7.678 -0.023 (0) + MgF+ 2.027e-08 1.920e-08 -7.693 -7.717 -0.024 -10.62 + MgPO4- 1.015e-08 9.626e-09 -7.993 -8.017 -0.023 (0) + Mg(SO4)2-2 1.542e-09 1.252e-09 -8.812 -8.902 -0.090 -3.39 + MgOH+ 1.154e-09 1.095e-09 -8.938 -8.960 -0.023 (0) Mn(2) 1.476e-06 Mn+2 1.320e-06 1.068e-06 -5.879 -5.971 -0.092 -21.15 - MnHCO3+ 9.967e-08 9.444e-08 -7.001 -7.025 -0.023 (0) - MnCO3 3.783e-08 3.785e-08 -7.422 -7.422 0.000 (0) - MnSO4 1.714e-08 1.715e-08 -7.766 -7.766 0.000 32.07 + MnHCO3+ 9.972e-08 9.451e-08 -7.001 -7.025 -0.023 (0) + MnCO3 3.786e-08 3.788e-08 -7.422 -7.422 0.000 (0) + MnSO4 1.716e-08 1.717e-08 -7.766 -7.765 0.000 32.07 MnCl+ 1.334e-09 1.264e-09 -8.875 -8.898 -0.023 -8.82 - MnOH+ 1.008e-10 9.553e-11 -9.996 -10.020 -0.023 (0) - MnF+ 3.076e-11 2.915e-11 -10.512 -10.535 -0.023 (0) - MnCl2 1.601e-13 1.602e-13 -12.796 -12.795 0.000 112.30 - MnCl3- 1.353e-17 1.282e-17 -16.869 -16.892 -0.023 43.91 - Mn(NO3)2 3.296e-19 3.298e-19 -18.482 -18.482 0.000 46.64 - Mn(OH)3- 5.393e-20 5.110e-20 -19.268 -19.292 -0.023 (0) -Mn(3) 4.065e-29 - Mn+3 4.065e-29 2.574e-29 -28.391 -28.589 -0.198 (0) + MnOH+ 1.009e-10 9.558e-11 -9.996 -10.020 -0.023 (0) + MnF+ 3.077e-11 2.916e-11 -10.512 -10.535 -0.023 (0) + MnCl2 1.603e-13 1.603e-13 -12.795 -12.795 0.000 112.30 + MnCl3- 1.354e-17 1.283e-17 -16.868 -16.892 -0.023 43.91 + Mn(NO3)2 3.298e-19 3.300e-19 -18.482 -18.481 0.000 46.64 + Mn(OH)3- 5.395e-20 5.113e-20 -19.268 -19.291 -0.023 (0) +Mn(3) 4.062e-29 + Mn+3 4.062e-29 2.575e-29 -28.391 -28.589 -0.198 (0) N(5) 2.887e-07 - NO3- 2.887e-07 2.731e-07 -6.540 -6.564 -0.024 27.42 - Mn(NO3)2 3.296e-19 3.298e-19 -18.482 -18.482 0.000 46.64 + NO3- 2.887e-07 2.732e-07 -6.540 -6.564 -0.024 27.42 + Mn(NO3)2 3.298e-19 3.300e-19 -18.482 -18.481 0.000 46.64 Na 3.941e-04 - Na+ 3.933e-04 3.725e-04 -3.405 -3.429 -0.024 -2.59 - NaSO4- 6.736e-07 6.386e-07 -6.172 -6.195 -0.023 -23.00 - NaHCO3 1.958e-07 1.960e-07 -6.708 -6.708 0.001 31.87 - NaHPO4- 5.558e-09 5.268e-09 -8.255 -8.278 -0.023 34.05 - NaF 8.452e-10 8.457e-10 -9.073 -9.073 0.000 6.46 + Na+ 3.933e-04 3.726e-04 -3.405 -3.429 -0.023 -2.59 + NaSO4- 6.741e-07 6.391e-07 -6.171 -6.194 -0.023 -23.01 + NaHCO3 1.959e-07 1.961e-07 -6.708 -6.708 0.001 31.87 + NaHPO4- 5.559e-09 5.270e-09 -8.255 -8.278 -0.023 34.05 + NaF 8.455e-10 8.460e-10 -9.073 -9.073 0.000 6.46 NaOH 1.384e-21 1.385e-21 -20.859 -20.859 0.000 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -47.228 -47.228 0.000 28.76 P 2.006e-05 - H2PO4- 9.403e-06 8.912e-06 -5.027 -5.050 -0.023 33.56 - HPO4-2 8.996e-06 7.252e-06 -5.046 -5.140 -0.094 7.08 - CaHPO4 9.620e-07 9.626e-07 -6.017 -6.017 0.000 (0) - MgHPO4 3.916e-07 3.918e-07 -6.407 -6.407 0.000 (0) - FeHPO4 1.580e-07 1.581e-07 -6.801 -6.801 0.000 (0) - CaH2PO4+ 5.767e-08 5.466e-08 -7.239 -7.262 -0.023 (0) - FeH2PO4+ 2.581e-08 2.446e-08 -7.588 -7.612 -0.023 (0) - CaPO4- 2.499e-08 2.368e-08 -7.602 -7.626 -0.023 (0) - MgH2PO4+ 2.211e-08 2.096e-08 -7.655 -7.679 -0.023 (0) - MgPO4- 1.015e-08 9.618e-09 -7.994 -8.017 -0.023 (0) - NaHPO4- 5.558e-09 5.268e-09 -8.255 -8.278 -0.023 34.05 - KHPO4- 6.307e-10 5.978e-10 -9.200 -9.223 -0.023 39.58 - H3PO4 7.367e-11 7.372e-11 -10.133 -10.132 0.000 46.24 - PO4-3 5.455e-11 3.334e-11 -10.263 -10.477 -0.214 -21.83 - FeH2PO4+2 5.968e-15 4.817e-15 -14.224 -14.317 -0.093 (0) - FeHPO4+ 2.341e-15 2.218e-15 -14.631 -14.654 -0.023 (0) + H2PO4- 9.404e-06 8.915e-06 -5.027 -5.050 -0.023 33.56 + HPO4-2 8.994e-06 7.255e-06 -5.046 -5.139 -0.093 7.08 + CaHPO4 9.628e-07 9.634e-07 -6.016 -6.016 0.000 (0) + MgHPO4 3.919e-07 3.921e-07 -6.407 -6.407 0.000 (0) + FeHPO4 1.581e-07 1.582e-07 -6.801 -6.801 0.000 (0) + CaH2PO4+ 5.771e-08 5.471e-08 -7.239 -7.262 -0.023 (0) + FeH2PO4+ 2.582e-08 2.448e-08 -7.588 -7.611 -0.023 (0) + CaPO4- 2.500e-08 2.370e-08 -7.602 -7.625 -0.023 (0) + MgH2PO4+ 2.212e-08 2.097e-08 -7.655 -7.678 -0.023 (0) + MgPO4- 1.015e-08 9.626e-09 -7.993 -8.017 -0.023 (0) + NaHPO4- 5.559e-09 5.270e-09 -8.255 -8.278 -0.023 34.05 + KHPO4- 6.308e-10 5.980e-10 -9.200 -9.223 -0.023 39.58 + H3PO4 7.369e-11 7.374e-11 -10.133 -10.132 0.000 46.24 + PO4-3 5.449e-11 3.334e-11 -10.264 -10.477 -0.213 -21.83 + FeH2PO4+2 5.969e-15 4.821e-15 -14.224 -14.317 -0.093 (0) + FeHPO4+ 2.342e-15 2.220e-15 -14.630 -14.654 -0.023 (0) S(6) 1.665e-04 - SO4-2 1.564e-04 1.260e-04 -3.806 -3.900 -0.094 13.12 - CaSO4 6.591e-06 6.595e-06 -5.181 -5.181 0.000 6.69 - MgSO4 2.170e-06 2.172e-06 -5.664 -5.663 0.001 -15.37 - NaSO4- 6.736e-07 6.386e-07 -6.172 -6.195 -0.023 -23.00 - AmmHSO4- 5.621e-07 5.330e-07 -6.250 -6.273 -0.023 -22.55 - FeSO4 8.911e-08 8.916e-08 -7.050 -7.050 0.000 41.53 - KSO4- 8.223e-08 7.803e-08 -7.085 -7.108 -0.023 12.13 - MnSO4 1.714e-08 1.715e-08 -7.766 -7.766 0.000 32.07 - Mg(SO4)2-2 1.540e-09 1.249e-09 -8.813 -8.903 -0.091 -3.37 - HSO4- 6.411e-10 6.070e-10 -9.193 -9.217 -0.024 38.72 - CaHSO4+ 2.586e-12 2.448e-12 -11.587 -11.611 -0.024 (0) - FeHSO4+ 4.221e-14 3.996e-14 -13.375 -13.398 -0.024 (0) - FeSO4+ 1.989e-15 1.885e-15 -14.701 -14.725 -0.023 (0) - Fe(SO4)2- 5.127e-18 4.854e-18 -17.290 -17.314 -0.024 (0) - FeHSO4+2 4.580e-22 3.681e-22 -21.339 -21.434 -0.095 (0) + SO4-2 1.564e-04 1.261e-04 -3.806 -3.899 -0.093 13.11 + CaSO4 6.599e-06 6.603e-06 -5.181 -5.180 0.000 6.69 + MgSO4 2.173e-06 2.175e-06 -5.663 -5.663 0.001 -15.37 + NaSO4- 6.741e-07 6.391e-07 -6.171 -6.194 -0.023 -23.01 + AmmHSO4- 5.310e-07 5.037e-07 -6.275 -6.298 -0.023 -22.57 + FeSO4 8.921e-08 8.927e-08 -7.050 -7.049 0.000 41.53 + KSO4- 8.229e-08 7.810e-08 -7.085 -7.107 -0.023 12.13 + MnSO4 1.716e-08 1.717e-08 -7.766 -7.765 0.000 32.07 + Mg(SO4)2-2 1.542e-09 1.252e-09 -8.812 -8.902 -0.090 -3.39 + HSO4- 6.414e-10 6.074e-10 -9.193 -9.216 -0.024 38.72 + CaHSO4+ 2.589e-12 2.451e-12 -11.587 -11.611 -0.024 (0) + FeHSO4+ 4.225e-14 4.001e-14 -13.374 -13.398 -0.024 (0) + FeSO4+ 1.991e-15 1.887e-15 -14.701 -14.724 -0.023 (0) + Fe(SO4)2- 5.136e-18 4.863e-18 -17.289 -17.313 -0.024 (0) + FeHSO4+2 4.583e-22 3.685e-22 -21.339 -21.434 -0.095 (0) Si 1.254e-04 H4SiO4 1.252e-04 1.253e-04 -3.902 -3.902 0.000 53.87 H3SiO4- 1.486e-07 1.407e-07 -6.828 -6.852 -0.024 27.31 - H2SiO4-2 5.233e-14 4.224e-14 -13.281 -13.374 -0.093 (0) - SiF6-2 1.014e-34 8.178e-35 -33.994 -34.087 -0.094 41.03 + H2SiO4-2 5.230e-14 4.224e-14 -13.282 -13.374 -0.093 (0) + SiF6-2 1.015e-34 8.186e-35 -33.994 -34.087 -0.093 41.03 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(281 K, 1 atm) - Amm(g) -8.08 -5.92 2.16 Amm + Amm(g) -8.11 -5.94 2.16 Amm Anhydrite -3.27 -7.37 -4.11 CaSO4 Aragonite -1.58 -9.82 -8.25 CaCO3 Arcanite -10.51 -12.65 -2.14 K2SO4 Calcite -1.43 -9.82 -8.40 CaCO3 Chalcedony -0.15 -3.90 -3.75 SiO2 Chrysotile -11.19 23.17 34.36 Mg3Si2O5(OH)4 - CO2(g) -2.44 -3.69 -1.25 CO2 + CO2(g) -2.44 -3.68 -1.25 CO2 Dolomite -3.30 -20.17 -16.87 CaMg(CO3)2 - Epsomite -6.05 -7.90 -1.84 MgSO4:7H2O + Epsomite -6.05 -7.89 -1.84 MgSO4:7H2O Fe(OH)3(a) 1.89 6.78 4.89 Fe(OH)3 Fluorite -3.46 -14.28 -10.82 CaF2 Goethite 7.16 6.78 -0.38 FeOOH @@ -13534,10 +13534,10 @@ Si 1.254e-04 Halite -8.52 -6.97 1.56 NaCl Hausmannite -17.99 47.37 65.35 Mn3O4 Hematite 16.25 13.57 -2.68 Fe2O3 - Hexahydrite -6.31 -7.90 -1.59 MgSO4:6H2O + Hexahydrite -6.31 -7.89 -1.59 MgSO4:6H2O Hydroxyapatite -2.28 -4.15 -1.87 Ca5(PO4)3OH Jarosite-K -5.44 -13.30 -7.87 KFe3(SO4)2(OH)6 - Kieserite -6.56 -7.90 -1.34 MgSO4:H2O + Kieserite -6.56 -7.89 -1.34 MgSO4:H2O Manganite -5.83 19.51 25.34 MnOOH Melanterite -6.73 -9.16 -2.43 FeSO4:7H2O Mirabilite -8.71 -10.76 -2.05 Na2SO4:10H2O @@ -13551,7 +13551,7 @@ Si 1.254e-04 Siderite -0.83 -11.61 -10.78 FeCO3 SiO2(a) -1.05 -3.90 -2.86 SiO2 Sylvite -8.72 -7.91 0.81 KCl - Talc -8.02 15.36 23.39 Mg3Si4O10(OH)2 + Talc -8.02 15.37 23.39 Mg3Si4O10(OH)2 Thenardite -10.54 -10.76 -0.22 Na2SO4 Vivianite -0.74 -36.74 -36.00 Fe3(PO4)2:8H2O @@ -13569,7 +13569,7 @@ Initial solution 51. Elements Molality Moles Alkalinity 5.526e-03 5.526e-03 - Amm 7.604e-04 7.604e-04 + Amm 7.180e-04 7.180e-04 Ca 2.847e-03 2.847e-03 Cl 6.355e-03 6.355e-03 F 1.004e-05 1.004e-05 @@ -13587,18 +13587,18 @@ Initial solution 51. pH = 7.440 pe = 4.000 - Specific Conductance (µS/cm, 8°C) = 875 + Specific Conductance (µS/cm, 8°C) = 873 Density (g/cm³) = 1.00053 Volume (L) = 1.00037 - Viscosity (mPa s) = 1.38838 + Viscosity (mPa s) = 1.38839 Activity of water = 1.000 - Ionic strength (mol/kgw) = 1.639e-02 + Ionic strength (mol/kgw) = 1.637e-02 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 6.016e-03 Total CO2 (mol/kg) = 6.016e-03 Temperature (°C) = 8.10 - Electrical balance (eq) = -1.048e-04 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.42 + Electrical balance (eq) = -1.473e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -0.59 Iterations = 9 (516 overall) Total H = 1.110192e+02 Total O = 5.552648e+01 @@ -13608,180 +13608,180 @@ Initial solution 51. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 7.759e-08 6.829e-08 -7.110 -7.166 -0.055 -5.09 + OH- 7.758e-08 6.829e-08 -7.110 -7.166 -0.055 -5.09 H+ 4.038e-08 3.631e-08 -7.394 -7.440 -0.046 0.00 H2O 5.551e+01 9.996e-01 1.744 -0.000 0.000 18.02 -Amm 7.604e-04 - AmmH+ 7.572e-04 6.632e-04 -3.121 -3.178 -0.058 17.00 - Amm 2.917e-06 2.928e-06 -5.535 -5.533 0.002 23.34 - AmmHSO4- 3.395e-07 3.017e-07 -6.469 -6.520 -0.051 -16.67 +Amm 7.180e-04 + AmmH+ 7.149e-04 6.262e-04 -3.146 -3.203 -0.058 17.00 + Amm 2.754e-06 2.765e-06 -5.560 -5.558 0.002 23.34 + AmmHSO4- 3.206e-07 2.850e-07 -6.494 -6.545 -0.051 -16.68 C(4) 6.016e-03 HCO3- 5.397e-03 4.790e-03 -2.268 -2.320 -0.052 22.64 - CO2 5.270e-04 5.283e-04 -3.278 -3.277 0.001 33.55 - MgHCO3+ 3.711e-05 3.274e-05 -4.430 -4.485 -0.054 4.86 - CaHCO3+ 1.641e-05 1.460e-05 -4.785 -4.836 -0.051 121.83 - CaCO3 9.499e-06 9.535e-06 -5.022 -5.021 0.002 -14.66 - NaHCO3 8.434e-06 8.498e-06 -5.074 -5.071 0.003 31.87 - FeHCO3+ 8.066e-06 7.124e-06 -5.093 -5.147 -0.054 (0) - CO3-2 6.539e-06 4.055e-06 -5.185 -5.392 -0.207 -6.36 - MgCO3 1.814e-06 1.821e-06 -5.741 -5.740 0.002 -17.07 - FeCO3 1.441e-06 1.447e-06 -5.841 -5.840 0.002 (0) - MnHCO3+ 1.400e-06 1.240e-06 -5.854 -5.906 -0.053 (0) - MnCO3 9.324e-07 9.359e-07 -6.030 -6.029 0.002 (0) - KHCO3 2.312e-07 2.313e-07 -6.636 -6.636 0.000 40.90 - (CO2)2 2.758e-09 2.768e-09 -8.559 -8.558 0.002 67.11 + CO2 5.270e-04 5.284e-04 -3.278 -3.277 0.001 33.55 + MgHCO3+ 3.712e-05 3.275e-05 -4.430 -4.485 -0.054 4.86 + CaHCO3+ 1.642e-05 1.461e-05 -4.785 -4.835 -0.051 121.83 + CaCO3 9.502e-06 9.538e-06 -5.022 -5.021 0.002 -14.66 + NaHCO3 8.435e-06 8.499e-06 -5.074 -5.071 0.003 31.87 + FeHCO3+ 8.067e-06 7.126e-06 -5.093 -5.147 -0.054 (0) + CO3-2 6.538e-06 4.055e-06 -5.185 -5.392 -0.207 -6.36 + MgCO3 1.815e-06 1.822e-06 -5.741 -5.740 0.002 -17.07 + FeCO3 1.442e-06 1.447e-06 -5.841 -5.839 0.002 (0) + MnHCO3+ 1.400e-06 1.241e-06 -5.854 -5.906 -0.053 (0) + MnCO3 9.326e-07 9.361e-07 -6.030 -6.029 0.002 (0) + KHCO3 2.313e-07 2.313e-07 -6.636 -6.636 0.000 40.90 + (CO2)2 2.759e-09 2.769e-09 -8.559 -8.558 0.002 67.11 Ca 2.847e-03 Ca+2 2.803e-03 1.738e-03 -2.552 -2.760 -0.208 -18.26 - CaHCO3+ 1.641e-05 1.460e-05 -4.785 -4.836 -0.051 121.83 - CaSO4 1.484e-05 1.489e-05 -4.829 -4.827 0.002 6.67 - CaCO3 9.499e-06 9.535e-06 -5.022 -5.021 0.002 -14.66 - CaHPO4 2.544e-06 2.554e-06 -5.595 -5.593 0.002 (0) - CaPO4- 1.338e-07 1.187e-07 -6.874 -6.926 -0.052 (0) - CaH2PO4+ 8.594e-08 7.627e-08 -7.066 -7.118 -0.052 (0) - CaOH+ 8.990e-09 7.941e-09 -8.046 -8.100 -0.054 (0) - CaHSO4+ 3.272e-12 2.890e-12 -11.485 -11.539 -0.054 (0) + CaHCO3+ 1.642e-05 1.461e-05 -4.785 -4.835 -0.051 121.83 + CaSO4 1.485e-05 1.490e-05 -4.828 -4.827 0.002 6.67 + CaCO3 9.502e-06 9.538e-06 -5.022 -5.021 0.002 -14.66 + CaHPO4 2.545e-06 2.554e-06 -5.594 -5.593 0.002 (0) + CaPO4- 1.338e-07 1.187e-07 -6.874 -6.925 -0.052 (0) + CaH2PO4+ 8.596e-08 7.629e-08 -7.066 -7.118 -0.052 (0) + CaOH+ 8.992e-09 7.943e-09 -8.046 -8.100 -0.054 (0) + CaHSO4+ 3.274e-12 2.892e-12 -11.485 -11.539 -0.054 (0) Cl 6.355e-03 Cl- 6.355e-03 5.600e-03 -2.197 -2.252 -0.055 17.31 FeCl+ 1.302e-07 1.150e-07 -6.885 -6.939 -0.054 (0) - MnCl+ 7.482e-08 6.628e-08 -7.126 -7.179 -0.053 -8.97 - MnCl2 1.614e-10 1.620e-10 -9.792 -9.790 0.002 113.14 - HCl 7.655e-11 7.779e-11 -10.116 -10.109 0.007 (0) - MnCl3- 2.821e-13 2.499e-13 -12.550 -12.602 -0.053 44.01 - FeCl+2 8.279e-16 5.101e-16 -15.082 -15.292 -0.210 (0) - FeCl2+ 2.541e-17 2.251e-17 -16.595 -16.648 -0.053 (0) + MnCl+ 7.483e-08 6.630e-08 -7.126 -7.179 -0.053 -8.97 + MnCl2 1.615e-10 1.621e-10 -9.792 -9.790 0.002 113.14 + HCl 7.656e-11 7.779e-11 -10.116 -10.109 0.007 (0) + MnCl3- 2.821e-13 2.500e-13 -12.550 -12.602 -0.053 44.01 + FeCl+2 8.279e-16 5.102e-16 -15.082 -15.292 -0.210 (0) + FeCl2+ 2.542e-17 2.252e-17 -16.595 -16.647 -0.053 (0) FeCl3 1.256e-20 1.261e-20 -19.901 -19.899 0.002 (0) F 1.004e-05 F- 9.735e-06 8.568e-06 -5.012 -5.067 -0.055 -1.69 - MgF+ 2.824e-07 2.496e-07 -6.549 -6.603 -0.054 -10.57 + MgF+ 2.824e-07 2.497e-07 -6.549 -6.603 -0.053 -10.57 NaF 1.665e-08 1.671e-08 -7.779 -7.777 0.002 6.43 - FeF+ 1.443e-09 1.274e-09 -8.841 -8.895 -0.054 (0) - HF 3.467e-10 3.481e-10 -9.460 -9.458 0.002 11.49 - MnF+ 1.944e-10 1.722e-10 -9.711 -9.764 -0.053 (0) - FeF+2 8.921e-14 5.496e-14 -13.050 -13.260 -0.210 (0) - FeF2+ 1.710e-14 1.515e-14 -13.767 -13.820 -0.053 (0) - HF2- 1.095e-14 9.668e-15 -13.961 -14.015 -0.054 20.98 - FeF3 1.928e-16 1.936e-16 -15.715 -15.713 0.002 (0) - SiF6-2 1.200e-33 7.391e-34 -32.921 -33.131 -0.210 41.22 + FeF+ 1.443e-09 1.275e-09 -8.841 -8.895 -0.054 (0) + HF 3.468e-10 3.481e-10 -9.460 -9.458 0.002 11.49 + MnF+ 1.944e-10 1.723e-10 -9.711 -9.764 -0.053 (0) + FeF+2 8.920e-14 5.497e-14 -13.050 -13.260 -0.210 (0) + FeF2+ 1.710e-14 1.515e-14 -13.767 -13.819 -0.053 (0) + HF2- 1.095e-14 9.669e-15 -13.961 -14.015 -0.054 20.98 + FeF3 1.929e-16 1.936e-16 -15.715 -15.713 0.002 (0) + SiF6-2 1.200e-33 7.394e-34 -32.921 -33.131 -0.210 41.22 Fe(2) 3.378e-05 - Fe+2 2.376e-05 1.487e-05 -4.624 -4.828 -0.203 -23.28 - FeHCO3+ 8.066e-06 7.124e-06 -5.093 -5.147 -0.054 (0) - FeCO3 1.441e-06 1.447e-06 -5.841 -5.840 0.002 (0) - FeHPO4 2.209e-07 2.218e-07 -6.656 -6.654 0.002 (0) + Fe+2 2.375e-05 1.488e-05 -4.624 -4.827 -0.203 -23.28 + FeHCO3+ 8.067e-06 7.126e-06 -5.093 -5.147 -0.054 (0) + FeCO3 1.442e-06 1.447e-06 -5.841 -5.839 0.002 (0) + FeHPO4 2.210e-07 2.218e-07 -6.656 -6.654 0.002 (0) FeCl+ 1.302e-07 1.150e-07 -6.885 -6.939 -0.054 (0) - FeSO4 1.047e-07 1.051e-07 -6.980 -6.979 0.002 42.25 - FeOH+ 3.833e-08 3.395e-08 -7.417 -7.469 -0.053 (0) - FeH2PO4+ 2.034e-08 1.805e-08 -7.692 -7.743 -0.052 (0) - FeF+ 1.443e-09 1.274e-09 -8.841 -8.895 -0.054 (0) + FeSO4 1.047e-07 1.051e-07 -6.980 -6.978 0.002 42.25 + FeOH+ 3.833e-08 3.396e-08 -7.416 -7.469 -0.053 (0) + FeH2PO4+ 2.034e-08 1.806e-08 -7.692 -7.743 -0.052 (0) + FeF+ 1.443e-09 1.275e-09 -8.841 -8.895 -0.054 (0) Fe(OH)2 1.669e-12 1.675e-12 -11.778 -11.776 0.002 (0) - FeHSO4+ 2.800e-14 2.474e-14 -13.553 -13.607 -0.054 (0) + FeHSO4+ 2.802e-14 2.475e-14 -13.553 -13.606 -0.054 (0) Fe(OH)3- 1.622e-15 1.437e-15 -14.790 -14.843 -0.053 (0) Fe(3) 4.215e-06 - Fe(OH)3 2.464e-06 2.474e-06 -5.608 -5.607 0.002 (0) - Fe(OH)2+ 1.716e-06 1.523e-06 -5.766 -5.817 -0.052 (0) - Fe(OH)4- 3.407e-08 3.023e-08 -7.468 -7.520 -0.052 (0) - FeOH+2 5.348e-10 3.295e-10 -9.272 -9.482 -0.210 (0) - FeF+2 8.921e-14 5.496e-14 -13.050 -13.260 -0.210 (0) - FeF2+ 1.710e-14 1.515e-14 -13.767 -13.820 -0.053 (0) - Fe+3 1.387e-14 5.322e-15 -13.858 -14.274 -0.416 (0) + Fe(OH)3 2.465e-06 2.474e-06 -5.608 -5.607 0.002 (0) + Fe(OH)2+ 1.716e-06 1.523e-06 -5.765 -5.817 -0.052 (0) + Fe(OH)4- 3.407e-08 3.023e-08 -7.468 -7.519 -0.052 (0) + FeOH+2 5.348e-10 3.296e-10 -9.272 -9.482 -0.210 (0) + FeF+2 8.920e-14 5.497e-14 -13.050 -13.260 -0.210 (0) + FeF2+ 1.710e-14 1.515e-14 -13.767 -13.819 -0.053 (0) + Fe+3 1.386e-14 5.323e-15 -13.858 -14.274 -0.416 (0) FeH2PO4+2 5.593e-15 3.469e-15 -14.252 -14.460 -0.207 (0) - FeHPO4+ 3.376e-15 2.991e-15 -14.472 -14.524 -0.053 (0) - FeSO4+ 2.442e-15 2.164e-15 -14.612 -14.665 -0.053 (0) - FeCl+2 8.279e-16 5.101e-16 -15.082 -15.292 -0.210 (0) - FeF3 1.928e-16 1.936e-16 -15.715 -15.713 0.002 (0) - Fe2(OH)2+4 4.464e-17 6.127e-18 -16.350 -17.213 -0.862 (0) - FeCl2+ 2.541e-17 2.251e-17 -16.595 -16.648 -0.053 (0) - Fe(SO4)2- 2.754e-18 2.433e-18 -17.560 -17.614 -0.054 (0) - Fe3(OH)4+5 2.267e-19 1.018e-20 -18.645 -19.992 -1.348 (0) + FeHPO4+ 3.377e-15 2.992e-15 -14.471 -14.524 -0.053 (0) + FeSO4+ 2.443e-15 2.165e-15 -14.612 -14.665 -0.053 (0) + FeCl+2 8.279e-16 5.102e-16 -15.082 -15.292 -0.210 (0) + FeF3 1.929e-16 1.936e-16 -15.715 -15.713 0.002 (0) + Fe2(OH)2+4 4.460e-17 6.129e-18 -16.351 -17.213 -0.862 (0) + FeCl2+ 2.542e-17 2.252e-17 -16.595 -16.647 -0.053 (0) + Fe(SO4)2- 2.756e-18 2.435e-18 -17.560 -17.614 -0.054 (0) + Fe3(OH)4+5 2.264e-19 1.019e-20 -18.645 -19.992 -1.347 (0) FeCl3 1.256e-20 1.261e-20 -19.901 -19.899 0.002 (0) - FeHSO4+2 3.652e-22 2.223e-22 -21.437 -21.653 -0.216 (0) + FeHSO4+2 3.653e-22 2.224e-22 -21.437 -21.653 -0.215 (0) H(0) 2.223e-26 H2 1.111e-26 1.116e-26 -25.954 -25.953 0.002 28.63 K 1.646e-04 K+ 1.642e-04 1.446e-04 -3.785 -3.840 -0.055 8.36 - KHCO3 2.312e-07 2.313e-07 -6.636 -6.636 0.000 40.90 - KSO4- 1.306e-07 1.168e-07 -6.884 -6.933 -0.049 12.10 + KHCO3 2.313e-07 2.313e-07 -6.636 -6.636 0.000 40.90 + KSO4- 1.307e-07 1.168e-07 -6.884 -6.933 -0.049 12.10 KHPO4- 1.190e-09 1.056e-09 -8.924 -8.976 -0.052 39.70 Mg 1.021e-03 - Mg+2 9.748e-04 6.101e-04 -3.011 -3.215 -0.204 -20.91 - MgHCO3+ 3.711e-05 3.274e-05 -4.430 -4.485 -0.054 4.86 - MgSO4 5.638e-06 5.681e-06 -5.249 -5.246 0.003 -15.61 - MgCO3 1.814e-06 1.821e-06 -5.741 -5.740 0.002 -17.07 - MgHPO4 1.207e-06 1.212e-06 -5.918 -5.916 0.002 (0) - MgF+ 2.824e-07 2.496e-07 -6.549 -6.603 -0.054 -10.57 - MgPO4- 6.335e-08 5.622e-08 -7.198 -7.250 -0.052 (0) - MgH2PO4+ 3.842e-08 3.410e-08 -7.415 -7.467 -0.052 (0) + Mg+2 9.748e-04 6.102e-04 -3.011 -3.215 -0.203 -20.91 + MgHCO3+ 3.712e-05 3.275e-05 -4.430 -4.485 -0.054 4.86 + MgSO4 5.641e-06 5.684e-06 -5.249 -5.245 0.003 -15.61 + MgCO3 1.815e-06 1.822e-06 -5.741 -5.740 0.002 -17.07 + MgHPO4 1.208e-06 1.212e-06 -5.918 -5.916 0.002 (0) + MgF+ 2.824e-07 2.497e-07 -6.549 -6.603 -0.053 -10.57 + MgPO4- 6.336e-08 5.623e-08 -7.198 -7.250 -0.052 (0) + MgH2PO4+ 3.843e-08 3.411e-08 -7.415 -7.467 -0.052 (0) MgOH+ 1.357e-08 1.210e-08 -7.867 -7.917 -0.050 (0) - Mg(SO4)2-2 2.263e-09 1.441e-09 -8.645 -8.841 -0.196 5.92 + Mg(SO4)2-2 2.265e-09 1.443e-09 -8.645 -8.841 -0.196 5.91 Mn(2) 7.069e-06 - Mn+2 4.640e-06 2.906e-06 -5.333 -5.537 -0.203 -20.11 - MnHCO3+ 1.400e-06 1.240e-06 -5.854 -5.906 -0.053 (0) - MnCO3 9.324e-07 9.359e-07 -6.030 -6.029 0.002 (0) - MnCl+ 7.482e-08 6.628e-08 -7.126 -7.179 -0.053 -8.97 - MnSO4 2.016e-08 2.024e-08 -7.696 -7.694 0.002 32.37 - MnOH+ 5.388e-10 4.773e-10 -9.269 -9.321 -0.053 (0) - MnF+ 1.944e-10 1.722e-10 -9.711 -9.764 -0.053 (0) - MnCl2 1.614e-10 1.620e-10 -9.792 -9.790 0.002 113.14 - Mn(NO3)2 2.902e-12 2.913e-12 -11.537 -11.536 0.002 46.81 - MnCl3- 2.821e-13 2.499e-13 -12.550 -12.602 -0.053 44.01 - Mn(OH)3- 1.085e-18 9.610e-19 -17.965 -18.017 -0.053 (0) + Mn+2 4.640e-06 2.906e-06 -5.333 -5.537 -0.203 -20.12 + MnHCO3+ 1.400e-06 1.241e-06 -5.854 -5.906 -0.053 (0) + MnCO3 9.326e-07 9.361e-07 -6.030 -6.029 0.002 (0) + MnCl+ 7.483e-08 6.630e-08 -7.126 -7.179 -0.053 -8.97 + MnSO4 2.017e-08 2.025e-08 -7.695 -7.694 0.002 32.37 + MnOH+ 5.388e-10 4.774e-10 -9.269 -9.321 -0.053 (0) + MnF+ 1.944e-10 1.723e-10 -9.711 -9.764 -0.053 (0) + MnCl2 1.615e-10 1.621e-10 -9.792 -9.790 0.002 113.14 + Mn(NO3)2 2.903e-12 2.914e-12 -11.537 -11.536 0.002 46.81 + MnCl3- 2.821e-13 2.500e-13 -12.550 -12.602 -0.053 44.01 + Mn(OH)3- 1.085e-18 9.612e-19 -17.965 -18.017 -0.053 (0) Mn(3) 1.709e-28 - Mn+3 1.709e-28 6.560e-29 -27.767 -28.183 -0.416 (0) + Mn+3 1.709e-28 6.561e-29 -27.767 -28.183 -0.416 (0) N(5) 5.602e-04 - NO3- 5.602e-04 4.918e-04 -3.252 -3.308 -0.056 27.42 - Mn(NO3)2 2.902e-12 2.913e-12 -11.537 -11.536 0.002 46.81 + NO3- 5.602e-04 4.919e-04 -3.252 -3.308 -0.056 27.42 + Mn(NO3)2 2.903e-12 2.914e-12 -11.537 -11.536 0.002 46.81 Na 3.840e-03 Na+ 3.828e-03 3.389e-03 -2.417 -2.470 -0.053 -2.51 - NaHCO3 8.434e-06 8.498e-06 -5.074 -5.071 0.003 31.87 - NaSO4- 2.846e-06 2.526e-06 -5.546 -5.598 -0.052 -17.38 - NaHPO4- 2.789e-08 2.475e-08 -7.555 -7.606 -0.052 34.86 + NaHCO3 8.435e-06 8.499e-06 -5.074 -5.071 0.003 31.87 + NaSO4- 2.847e-06 2.527e-06 -5.546 -5.597 -0.052 -17.38 + NaHPO4- 2.789e-08 2.475e-08 -7.555 -7.606 -0.052 34.85 NaF 1.665e-08 1.671e-08 -7.779 -7.777 0.002 6.43 - NaOH 2.305e-20 2.314e-20 -19.637 -19.636 0.002 (0) + NaOH 2.306e-20 2.314e-20 -19.637 -19.636 0.002 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -46.259 -46.257 0.002 28.71 P 1.315e-05 - HPO4-2 6.079e-06 3.745e-06 -5.216 -5.427 -0.210 7.33 - H2PO4- 2.729e-06 2.421e-06 -5.564 -5.616 -0.052 33.65 - CaHPO4 2.544e-06 2.554e-06 -5.595 -5.593 0.002 (0) - MgHPO4 1.207e-06 1.212e-06 -5.918 -5.916 0.002 (0) - FeHPO4 2.209e-07 2.218e-07 -6.656 -6.654 0.002 (0) - CaPO4- 1.338e-07 1.187e-07 -6.874 -6.926 -0.052 (0) - CaH2PO4+ 8.594e-08 7.627e-08 -7.066 -7.118 -0.052 (0) - MgPO4- 6.335e-08 5.622e-08 -7.198 -7.250 -0.052 (0) - MgH2PO4+ 3.842e-08 3.410e-08 -7.415 -7.467 -0.052 (0) - NaHPO4- 2.789e-08 2.475e-08 -7.555 -7.606 -0.052 34.86 - FeH2PO4+ 2.034e-08 1.805e-08 -7.692 -7.743 -0.052 (0) + HPO4-2 6.078e-06 3.745e-06 -5.216 -5.427 -0.210 7.33 + H2PO4- 2.729e-06 2.422e-06 -5.564 -5.616 -0.052 33.65 + CaHPO4 2.545e-06 2.554e-06 -5.594 -5.593 0.002 (0) + MgHPO4 1.208e-06 1.212e-06 -5.918 -5.916 0.002 (0) + FeHPO4 2.210e-07 2.218e-07 -6.656 -6.654 0.002 (0) + CaPO4- 1.338e-07 1.187e-07 -6.874 -6.925 -0.052 (0) + CaH2PO4+ 8.596e-08 7.629e-08 -7.066 -7.118 -0.052 (0) + MgPO4- 6.336e-08 5.623e-08 -7.198 -7.250 -0.052 (0) + MgH2PO4+ 3.843e-08 3.411e-08 -7.415 -7.467 -0.052 (0) + NaHPO4- 2.789e-08 2.475e-08 -7.555 -7.606 -0.052 34.85 + FeH2PO4+ 2.034e-08 1.806e-08 -7.692 -7.743 -0.052 (0) KHPO4- 1.190e-09 1.056e-09 -8.924 -8.976 -0.052 39.70 - PO4-3 1.005e-10 3.251e-11 -9.998 -10.488 -0.490 -21.25 - H3PO4 1.042e-11 1.045e-11 -10.982 -10.981 0.002 46.20 + PO4-3 1.005e-10 3.251e-11 -9.998 -10.488 -0.490 -21.26 + H3PO4 1.042e-11 1.046e-11 -10.982 -10.981 0.002 46.20 FeH2PO4+2 5.593e-15 3.469e-15 -14.252 -14.460 -0.207 (0) - FeHPO4+ 3.376e-15 2.991e-15 -14.472 -14.524 -0.053 (0) + FeHPO4+ 3.377e-15 2.992e-15 -14.471 -14.524 -0.053 (0) S(6) 1.135e-04 - SO4-2 8.960e-05 5.512e-05 -4.048 -4.259 -0.211 15.48 - CaSO4 1.484e-05 1.489e-05 -4.829 -4.827 0.002 6.67 - MgSO4 5.638e-06 5.681e-06 -5.249 -5.246 0.003 -15.61 - NaSO4- 2.846e-06 2.526e-06 -5.546 -5.598 -0.052 -17.38 - AmmHSO4- 3.395e-07 3.017e-07 -6.469 -6.520 -0.051 -16.67 - KSO4- 1.306e-07 1.168e-07 -6.884 -6.933 -0.049 12.10 - FeSO4 1.047e-07 1.051e-07 -6.980 -6.979 0.002 42.25 - MnSO4 2.016e-08 2.024e-08 -7.696 -7.694 0.002 32.37 - Mg(SO4)2-2 2.263e-09 1.441e-09 -8.645 -8.841 -0.196 5.92 - HSO4- 1.566e-10 1.383e-10 -9.805 -9.859 -0.054 38.73 - CaHSO4+ 3.272e-12 2.890e-12 -11.485 -11.539 -0.054 (0) - FeHSO4+ 2.800e-14 2.474e-14 -13.553 -13.607 -0.054 (0) - FeSO4+ 2.442e-15 2.164e-15 -14.612 -14.665 -0.053 (0) - Fe(SO4)2- 2.754e-18 2.433e-18 -17.560 -17.614 -0.054 (0) - FeHSO4+2 3.652e-22 2.223e-22 -21.437 -21.653 -0.216 (0) + SO4-2 8.961e-05 5.514e-05 -4.048 -4.259 -0.211 15.48 + CaSO4 1.485e-05 1.490e-05 -4.828 -4.827 0.002 6.67 + MgSO4 5.641e-06 5.684e-06 -5.249 -5.245 0.003 -15.61 + NaSO4- 2.847e-06 2.527e-06 -5.546 -5.597 -0.052 -17.38 + AmmHSO4- 3.206e-07 2.850e-07 -6.494 -6.545 -0.051 -16.68 + KSO4- 1.307e-07 1.168e-07 -6.884 -6.933 -0.049 12.10 + FeSO4 1.047e-07 1.051e-07 -6.980 -6.978 0.002 42.25 + MnSO4 2.017e-08 2.025e-08 -7.695 -7.694 0.002 32.37 + Mg(SO4)2-2 2.265e-09 1.443e-09 -8.645 -8.841 -0.196 5.91 + HSO4- 1.566e-10 1.384e-10 -9.805 -9.859 -0.054 38.73 + CaHSO4+ 3.274e-12 2.892e-12 -11.485 -11.539 -0.054 (0) + FeHSO4+ 2.802e-14 2.475e-14 -13.553 -13.606 -0.054 (0) + FeSO4+ 2.443e-15 2.165e-15 -14.612 -14.665 -0.053 (0) + Fe(SO4)2- 2.756e-18 2.435e-18 -17.560 -17.614 -0.054 (0) + FeHSO4+2 3.653e-22 2.224e-22 -21.437 -21.653 -0.215 (0) Si 1.362e-04 H4SiO4 1.358e-04 1.364e-04 -3.867 -3.865 0.002 53.93 - H3SiO4- 3.250e-07 2.866e-07 -6.488 -6.543 -0.054 27.35 - H2SiO4-2 2.562e-13 1.589e-13 -12.591 -12.799 -0.207 (0) - SiF6-2 1.200e-33 7.391e-34 -32.921 -33.131 -0.210 41.22 + H3SiO4- 3.249e-07 2.866e-07 -6.488 -6.543 -0.054 27.35 + H2SiO4-2 2.561e-13 1.589e-13 -12.592 -12.799 -0.207 (0) + SiF6-2 1.200e-33 7.394e-34 -32.921 -33.131 -0.210 41.22 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(281 K, 1 atm) - Amm(g) -7.71 -5.53 2.17 Amm + Amm(g) -7.73 -5.56 2.17 Amm Anhydrite -2.91 -7.02 -4.10 CaSO4 Aragonite 0.10 -8.15 -8.25 CaCO3 Arcanite -9.79 -11.94 -2.14 K2SO4 @@ -13812,8 +13812,8 @@ Si 1.362e-04 Pyrolusite -12.02 32.22 44.25 MnO2:H2O Quartz 0.38 -3.86 -4.24 SiO2 Rhodochrosite 0.14 -10.93 -11.07 MnCO3 - Sepiolite -4.50 11.73 16.23 Mg2Si3O7.5OH:3H2O - Sepiolite(d) -6.93 11.73 18.66 Mg2Si3O7.5OH:3H2O + Sepiolite -4.50 11.74 16.23 Mg2Si3O7.5OH:3H2O + Sepiolite(d) -6.92 11.74 18.66 Mg2Si3O7.5OH:3H2O Siderite 0.56 -10.22 -10.78 FeCO3 SiO2(a) -1.01 -3.86 -2.86 SiO2 Sylvite -6.90 -6.09 0.81 KCl @@ -13835,7 +13835,7 @@ Initial solution 52. Elements Molality Moles Alkalinity 1.752e-02 1.752e-02 - Amm 4.936e-04 4.936e-04 + Amm 4.660e-04 4.660e-04 Ca 7.708e-03 7.708e-03 Cl 2.961e-02 2.961e-02 F 1.106e-05 1.106e-05 @@ -13852,18 +13852,18 @@ Initial solution 52. pH = 6.770 pe = 4.000 - Specific Conductance (µS/cm, 8°C) = 2993 + Specific Conductance (µS/cm, 8°C) = 2992 Density (g/cm³) = 1.00231 Volume (L) = 1.00110 Viscosity (mPa s) = 1.40400 Activity of water = 0.999 - Ionic strength (mol/kgw) = 5.620e-02 + Ionic strength (mol/kgw) = 5.618e-02 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 2.446e-02 Total CO2 (mol/kg) = 2.446e-02 Temperature (°C) = 8.10 - Electrical balance (eq) = -2.841e-03 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -3.15 + Electrical balance (eq) = -2.868e-03 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -3.18 Iterations = 10 (526 overall) Total H = 1.110331e+02 Total O = 5.557583e+01 @@ -13874,56 +13874,56 @@ Initial solution 52. Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.993e-07 1.698e-07 -6.701 -6.770 -0.069 0.00 - OH- 1.805e-08 1.458e-08 -7.743 -7.836 -0.093 -4.96 + OH- 1.805e-08 1.458e-08 -7.744 -7.836 -0.093 -4.96 H2O 5.551e+01 9.985e-01 1.744 -0.001 0.000 18.02 -Amm 4.936e-04 - AmmH+ 4.932e-04 3.930e-04 -3.307 -3.406 -0.099 17.15 - Amm 3.662e-07 3.710e-07 -6.436 -6.431 0.006 23.34 - AmmHSO4- 8.563e-09 7.078e-09 -8.067 -8.150 -0.083 -10.62 +Amm 4.660e-04 + AmmH+ 4.657e-04 3.711e-04 -3.332 -3.431 -0.099 17.15 + Amm 3.458e-07 3.503e-07 -6.461 -6.456 0.006 23.34 + AmmHSO4- 8.085e-09 6.684e-09 -8.092 -8.175 -0.083 -10.62 C(4) 2.446e-02 HCO3- 1.669e-02 1.378e-02 -1.778 -1.861 -0.083 22.78 CO2 7.059e-03 7.120e-03 -2.151 -2.148 0.004 33.55 MgHCO3+ 3.023e-04 2.458e-04 -3.520 -3.609 -0.090 4.92 FeHCO3+ 1.605e-04 1.314e-04 -3.795 -3.881 -0.087 (0) - NaHCO3 1.142e-04 1.171e-04 -3.943 -3.931 0.011 31.87 + NaHCO3 1.142e-04 1.171e-04 -3.942 -3.931 0.011 31.87 CaHCO3+ 1.029e-04 8.547e-05 -3.988 -4.068 -0.080 121.88 CaCO3 1.178e-05 1.193e-05 -4.929 -4.923 0.006 -14.66 MnHCO3+ 5.745e-06 4.725e-06 -5.241 -5.326 -0.085 (0) - FeCO3 5.632e-06 5.705e-06 -5.249 -5.244 0.006 (0) + FeCO3 5.632e-06 5.706e-06 -5.249 -5.244 0.006 (0) CO3-2 5.361e-06 2.495e-06 -5.271 -5.603 -0.332 -5.95 - MgCO3 2.885e-06 2.923e-06 -5.540 -5.534 0.006 -17.07 + MgCO3 2.886e-06 2.923e-06 -5.540 -5.534 0.006 -17.07 KHCO3 2.387e-06 2.390e-06 -5.622 -5.622 0.001 40.90 - MnCO3 7.524e-07 7.622e-07 -6.124 -6.118 0.006 (0) + MnCO3 7.525e-07 7.623e-07 -6.124 -6.118 0.006 (0) (CO2)2 4.963e-07 5.028e-07 -6.304 -6.299 0.006 67.11 Ca 7.708e-03 Ca+2 7.563e-03 3.535e-03 -2.121 -2.452 -0.330 -18.04 CaHCO3+ 1.029e-04 8.547e-05 -3.988 -4.068 -0.080 121.88 - CaHPO4 2.523e-05 2.555e-05 -4.598 -4.593 0.006 (0) + CaHPO4 2.523e-05 2.556e-05 -4.598 -4.593 0.006 (0) CaCO3 1.178e-05 1.193e-05 -4.929 -4.923 0.006 -14.66 - CaH2PO4+ 4.322e-06 3.570e-06 -5.364 -5.447 -0.083 (0) + CaH2PO4+ 4.323e-06 3.570e-06 -5.364 -5.447 -0.083 (0) CaSO4 1.184e-06 1.199e-06 -5.927 -5.921 0.006 6.67 CaPO4- 3.075e-07 2.540e-07 -6.512 -6.595 -0.083 (0) CaOH+ 4.212e-09 3.449e-09 -8.376 -8.462 -0.087 (0) - CaHSO4+ 1.329e-12 1.088e-12 -11.876 -11.963 -0.087 (0) + CaHSO4+ 1.329e-12 1.089e-12 -11.876 -11.963 -0.087 (0) Cl 2.961e-02 Cl- 2.961e-02 2.401e-02 -1.529 -1.620 -0.091 17.40 FeCl+ 3.858e-06 3.160e-06 -5.414 -5.500 -0.087 (0) - MnCl+ 4.574e-07 3.762e-07 -6.340 -6.425 -0.085 -8.91 - MnCl2 3.893e-09 3.943e-09 -8.410 -8.404 0.006 113.14 + MnCl+ 4.575e-07 3.762e-07 -6.340 -6.425 -0.085 -8.91 + MnCl2 3.893e-09 3.944e-09 -8.410 -8.404 0.006 113.14 HCl 1.477e-09 1.560e-09 -8.831 -8.807 0.024 (0) MnCl3- 3.171e-11 2.608e-11 -10.499 -10.584 -0.085 44.18 FeCl+2 3.064e-14 1.402e-14 -13.514 -13.853 -0.340 (0) FeCl2+ 3.226e-15 2.653e-15 -14.491 -14.576 -0.085 (0) - FeCl3 6.288e-18 6.370e-18 -17.201 -17.196 0.006 (0) + FeCl3 6.289e-18 6.371e-18 -17.201 -17.196 0.006 (0) F 1.106e-05 - F- 1.021e-05 8.246e-06 -4.991 -5.084 -0.093 -1.60 + F- 1.021e-05 8.247e-06 -4.991 -5.084 -0.093 -1.60 MgF+ 7.664e-07 6.268e-07 -6.116 -6.203 -0.087 -10.52 NaF 7.604e-08 7.703e-08 -7.119 -7.113 0.006 6.43 FeF+ 9.599e-09 7.861e-09 -8.018 -8.105 -0.087 (0) HF 1.547e-09 1.567e-09 -8.811 -8.805 0.006 11.49 MnF+ 2.668e-10 2.194e-10 -9.574 -9.659 -0.085 (0) FeF+2 7.409e-13 3.390e-13 -12.130 -12.470 -0.340 (0) - FeF2+ 1.094e-13 8.994e-14 -12.961 -13.046 -0.085 (0) + FeF2+ 1.094e-13 8.995e-14 -12.961 -13.046 -0.085 (0) HF2- 5.116e-14 4.189e-14 -13.291 -13.378 -0.087 21.07 FeF3 1.092e-15 1.106e-15 -14.962 -14.956 0.006 (0) SiF6-2 2.965e-30 1.356e-30 -29.528 -29.868 -0.340 41.57 @@ -13931,59 +13931,59 @@ Fe(2) 3.801e-04 Fe+2 1.999e-04 9.532e-05 -3.699 -4.021 -0.322 -23.06 FeHCO3+ 1.605e-04 1.314e-04 -3.795 -3.881 -0.087 (0) FeHPO4 6.903e-06 6.993e-06 -5.161 -5.155 0.006 (0) - FeCO3 5.632e-06 5.705e-06 -5.249 -5.244 0.006 (0) + FeCO3 5.632e-06 5.706e-06 -5.249 -5.244 0.006 (0) FeCl+ 3.858e-06 3.160e-06 -5.414 -5.500 -0.087 (0) FeH2PO4+ 3.223e-06 2.662e-06 -5.492 -5.575 -0.083 (0) FeOH+ 5.650e-08 4.647e-08 -7.248 -7.333 -0.085 (0) - FeSO4 2.631e-08 2.666e-08 -7.580 -7.574 0.006 42.25 + FeSO4 2.632e-08 2.666e-08 -7.580 -7.574 0.006 42.25 FeF+ 9.599e-09 7.861e-09 -8.018 -8.105 -0.087 (0) - Fe(OH)2 4.832e-13 4.895e-13 -12.316 -12.310 0.006 (0) - FeHSO4+ 3.584e-14 2.935e-14 -13.446 -13.532 -0.087 (0) - Fe(OH)3- 1.090e-16 8.969e-17 -15.962 -16.047 -0.085 (0) + Fe(OH)2 4.833e-13 4.895e-13 -12.316 -12.310 0.006 (0) + FeHSO4+ 3.585e-14 2.936e-14 -13.446 -13.532 -0.087 (0) + Fe(OH)3- 1.091e-16 8.969e-17 -15.962 -16.047 -0.085 (0) Fe(3) 6.927e-07 - Fe(OH)2+ 5.388e-07 4.450e-07 -6.269 -6.352 -0.083 (0) + Fe(OH)2+ 5.388e-07 4.451e-07 -6.269 -6.352 -0.083 (0) Fe(OH)3 1.524e-07 1.544e-07 -6.817 -6.811 0.006 (0) - FeOH+2 9.857e-10 4.510e-10 -9.006 -9.346 -0.340 (0) + FeOH+2 9.856e-10 4.510e-10 -9.006 -9.346 -0.340 (0) Fe(OH)4- 4.879e-10 4.030e-10 -9.312 -9.395 -0.083 (0) FeH2PO4+2 1.099e-12 5.116e-13 -11.959 -12.291 -0.332 (0) FeF+2 7.409e-13 3.390e-13 -12.130 -12.470 -0.340 (0) Fe+3 1.438e-13 3.411e-14 -12.842 -13.467 -0.625 (0) - FeHPO4+ 1.147e-13 9.432e-14 -12.940 -13.025 -0.085 (0) - FeF2+ 1.094e-13 8.994e-14 -12.961 -13.046 -0.085 (0) + FeHPO4+ 1.147e-13 9.433e-14 -12.940 -13.025 -0.085 (0) + FeF2+ 1.094e-13 8.995e-14 -12.961 -13.046 -0.085 (0) FeCl+2 3.064e-14 1.402e-14 -13.514 -13.853 -0.340 (0) FeCl2+ 3.226e-15 2.653e-15 -14.491 -14.576 -0.085 (0) FeF3 1.092e-15 1.106e-15 -14.962 -14.956 0.006 (0) - FeSO4+ 6.675e-16 5.489e-16 -15.176 -15.260 -0.085 (0) - Fe2(OH)2+4 2.806e-16 1.148e-17 -15.552 -16.940 -1.388 (0) - FeCl3 6.288e-18 6.370e-18 -17.201 -17.196 0.006 (0) - Fe3(OH)4+5 8.228e-19 5.573e-21 -18.085 -20.254 -2.169 (0) - Fe(SO4)2- 2.984e-20 2.444e-20 -19.525 -19.612 -0.087 (0) - FeHSO4+2 5.866e-22 2.638e-22 -21.232 -21.579 -0.347 (0) + FeSO4+ 6.675e-16 5.490e-16 -15.176 -15.260 -0.085 (0) + Fe2(OH)2+4 2.805e-16 1.148e-17 -15.552 -16.940 -1.388 (0) + FeCl3 6.289e-18 6.371e-18 -17.201 -17.196 0.006 (0) + Fe3(OH)4+5 8.226e-19 5.574e-21 -18.085 -20.254 -2.169 (0) + Fe(SO4)2- 2.985e-20 2.444e-20 -19.525 -19.612 -0.087 (0) + FeHSO4+2 5.867e-22 2.638e-22 -21.232 -21.579 -0.347 (0) H(0) 4.818e-25 H2 2.409e-25 2.440e-25 -24.618 -24.613 0.006 28.63 K 6.439e-04 K+ 6.415e-04 5.192e-04 -3.193 -3.285 -0.092 8.45 KHCO3 2.387e-06 2.390e-06 -5.622 -5.622 0.001 40.90 KHPO4- 2.259e-08 1.866e-08 -7.646 -7.729 -0.083 39.83 - KSO4- 1.960e-08 1.660e-08 -7.708 -7.780 -0.072 12.12 + KSO4- 1.961e-08 1.660e-08 -7.708 -7.780 -0.072 12.12 Mg 3.643e-03 - Mg+2 3.319e-03 1.591e-03 -2.479 -2.798 -0.319 -20.70 + Mg+2 3.319e-03 1.592e-03 -2.479 -2.798 -0.319 -20.70 MgHCO3+ 3.023e-04 2.458e-04 -3.520 -3.609 -0.090 4.92 MgHPO4 1.536e-05 1.556e-05 -4.814 -4.808 0.006 (0) - MgCO3 2.885e-06 2.923e-06 -5.540 -5.534 0.006 -17.07 + MgCO3 2.886e-06 2.923e-06 -5.540 -5.534 0.006 -17.07 MgH2PO4+ 2.478e-06 2.047e-06 -5.606 -5.689 -0.083 (0) MgF+ 7.664e-07 6.268e-07 -6.116 -6.203 -0.087 -10.52 - MgSO4 5.717e-07 5.867e-07 -6.243 -6.232 0.011 -15.61 + MgSO4 5.718e-07 5.867e-07 -6.243 -6.232 0.011 -15.61 MgPO4- 1.868e-07 1.543e-07 -6.729 -6.812 -0.083 (0) - MgOH+ 8.071e-09 6.738e-09 -8.093 -8.171 -0.078 (0) - Mg(SO4)2-2 1.184e-11 5.893e-12 -10.927 -11.230 -0.303 12.74 + MgOH+ 8.071e-09 6.739e-09 -8.093 -8.171 -0.078 (0) + Mg(SO4)2-2 1.184e-11 5.894e-12 -10.927 -11.230 -0.303 12.74 Mn(2) 1.503e-05 Mn+2 8.066e-06 3.846e-06 -5.093 -5.415 -0.322 -19.22 MnHCO3+ 5.745e-06 4.725e-06 -5.241 -5.326 -0.085 (0) - MnCO3 7.524e-07 7.622e-07 -6.124 -6.118 0.006 (0) - MnCl+ 4.574e-07 3.762e-07 -6.340 -6.425 -0.085 -8.91 - MnCl2 3.893e-09 3.943e-09 -8.410 -8.404 0.006 113.14 - MnSO4 1.047e-09 1.060e-09 -8.980 -8.975 0.006 32.37 + MnCO3 7.525e-07 7.623e-07 -6.124 -6.118 0.006 (0) + MnCl+ 4.575e-07 3.762e-07 -6.340 -6.425 -0.085 -8.91 + MnCl2 3.893e-09 3.944e-09 -8.410 -8.404 0.006 113.14 + MnSO4 1.047e-09 1.061e-09 -8.980 -8.974 0.006 32.37 MnF+ 2.668e-10 2.194e-10 -9.574 -9.659 -0.085 (0) MnOH+ 1.641e-10 1.349e-10 -9.785 -9.870 -0.085 (0) MnCl3- 3.171e-11 2.608e-11 -10.499 -10.584 -0.085 44.18 @@ -13992,9 +13992,9 @@ Mn(3) 3.660e-28 Mn+3 3.660e-28 8.683e-29 -27.437 -28.061 -0.625 (0) Na 1.985e-02 Na+ 1.974e-02 1.623e-02 -1.705 -1.790 -0.085 -2.34 - NaHCO3 1.142e-04 1.171e-04 -3.943 -3.931 0.011 31.87 + NaHCO3 1.142e-04 1.171e-04 -3.942 -3.931 0.011 31.87 NaHPO4- 7.062e-07 5.833e-07 -6.151 -6.234 -0.083 37.06 - NaSO4- 5.794e-07 4.791e-07 -6.237 -6.320 -0.083 -11.89 + NaSO4- 5.795e-07 4.791e-07 -6.237 -6.320 -0.083 -11.89 NaF 7.604e-08 7.703e-08 -7.119 -7.113 0.006 6.43 NaOH 2.337e-20 2.367e-20 -19.631 -19.626 0.006 (0) O(0) 0.000e+00 @@ -14002,10 +14002,10 @@ O(0) 0.000e+00 P 1.665e-04 H2PO4- 6.747e-05 5.573e-05 -4.171 -4.254 -0.083 33.77 HPO4-2 4.028e-05 1.843e-05 -4.395 -4.735 -0.340 7.68 - CaHPO4 2.523e-05 2.555e-05 -4.598 -4.593 0.006 (0) + CaHPO4 2.523e-05 2.556e-05 -4.598 -4.593 0.006 (0) MgHPO4 1.536e-05 1.556e-05 -4.814 -4.808 0.006 (0) FeHPO4 6.903e-06 6.993e-06 -5.161 -5.155 0.006 (0) - CaH2PO4+ 4.322e-06 3.570e-06 -5.364 -5.447 -0.083 (0) + CaH2PO4+ 4.323e-06 3.570e-06 -5.364 -5.447 -0.083 (0) FeH2PO4+ 3.223e-06 2.662e-06 -5.492 -5.575 -0.083 (0) MgH2PO4+ 2.478e-06 2.047e-06 -5.606 -5.689 -0.083 (0) NaHPO4- 7.062e-07 5.833e-07 -6.151 -6.234 -0.083 37.06 @@ -14013,25 +14013,25 @@ P 1.665e-04 MgPO4- 1.868e-07 1.543e-07 -6.729 -6.812 -0.083 (0) KHPO4- 2.259e-08 1.866e-08 -7.646 -7.729 -0.083 39.83 H3PO4 1.111e-09 1.125e-09 -8.954 -8.949 0.006 46.20 - PO4-3 2.204e-10 3.420e-11 -9.657 -10.466 -0.809 -20.49 + PO4-3 2.203e-10 3.420e-11 -9.657 -10.466 -0.809 -20.49 FeH2PO4+2 1.099e-12 5.116e-13 -11.959 -12.291 -0.332 (0) - FeHPO4+ 1.147e-13 9.432e-14 -12.940 -13.025 -0.085 (0) + FeHPO4+ 1.147e-13 9.433e-14 -12.940 -13.025 -0.085 (0) S(6) 7.185e-06 - SO4-2 4.794e-06 2.182e-06 -5.319 -5.661 -0.342 18.76 + SO4-2 4.795e-06 2.182e-06 -5.319 -5.661 -0.342 18.76 CaSO4 1.184e-06 1.199e-06 -5.927 -5.921 0.006 6.67 - NaSO4- 5.794e-07 4.791e-07 -6.237 -6.320 -0.083 -11.89 - MgSO4 5.717e-07 5.867e-07 -6.243 -6.232 0.011 -15.61 - FeSO4 2.631e-08 2.666e-08 -7.580 -7.574 0.006 42.25 - KSO4- 1.960e-08 1.660e-08 -7.708 -7.780 -0.072 12.12 - AmmHSO4- 8.563e-09 7.078e-09 -8.067 -8.150 -0.083 -10.62 - MnSO4 1.047e-09 1.060e-09 -8.980 -8.975 0.006 32.37 - HSO4- 3.128e-11 2.561e-11 -10.505 -10.592 -0.087 38.81 - Mg(SO4)2-2 1.184e-11 5.893e-12 -10.927 -11.230 -0.303 12.74 - CaHSO4+ 1.329e-12 1.088e-12 -11.876 -11.963 -0.087 (0) - FeHSO4+ 3.584e-14 2.935e-14 -13.446 -13.532 -0.087 (0) - FeSO4+ 6.675e-16 5.489e-16 -15.176 -15.260 -0.085 (0) - Fe(SO4)2- 2.984e-20 2.444e-20 -19.525 -19.612 -0.087 (0) - FeHSO4+2 5.866e-22 2.638e-22 -21.232 -21.579 -0.347 (0) + NaSO4- 5.795e-07 4.791e-07 -6.237 -6.320 -0.083 -11.89 + MgSO4 5.718e-07 5.867e-07 -6.243 -6.232 0.011 -15.61 + FeSO4 2.632e-08 2.666e-08 -7.580 -7.574 0.006 42.25 + KSO4- 1.961e-08 1.660e-08 -7.708 -7.780 -0.072 12.12 + AmmHSO4- 8.085e-09 6.684e-09 -8.092 -8.175 -0.083 -10.62 + MnSO4 1.047e-09 1.061e-09 -8.980 -8.974 0.006 32.37 + HSO4- 3.128e-11 2.562e-11 -10.505 -10.591 -0.087 38.81 + Mg(SO4)2-2 1.184e-11 5.894e-12 -10.927 -11.230 -0.303 12.74 + CaHSO4+ 1.329e-12 1.089e-12 -11.876 -11.963 -0.087 (0) + FeHSO4+ 3.585e-14 2.936e-14 -13.446 -13.532 -0.087 (0) + FeSO4+ 6.675e-16 5.490e-16 -15.176 -15.260 -0.085 (0) + Fe(SO4)2- 2.985e-20 2.444e-20 -19.525 -19.612 -0.087 (0) + FeHSO4+2 5.867e-22 2.638e-22 -21.232 -21.579 -0.347 (0) Si 6.466e-04 H4SiO4 6.463e-04 6.547e-04 -3.190 -3.184 0.006 53.93 H3SiO4- 3.619e-07 2.942e-07 -6.441 -6.531 -0.090 27.43 @@ -14042,7 +14042,7 @@ Si 6.466e-04 Phase SI** log IAP log K(281 K, 1 atm) - Amm(g) -8.60 -6.43 2.17 Amm + Amm(g) -8.63 -6.46 2.17 Amm Anhydrite -4.01 -8.11 -4.10 CaSO4 Aragonite 0.19 -8.05 -8.25 CaCO3 Arcanite -10.09 -12.23 -2.14 K2SO4 @@ -14096,7 +14096,7 @@ Initial solution 53. Elements Molality Moles Alkalinity 1.429e-02 1.429e-02 - Amm 4.036e-05 4.036e-05 + Amm 3.810e-05 3.810e-05 Ca 3.973e-03 3.973e-03 Cl 3.135e-03 3.135e-03 F 1.178e-05 1.178e-05 @@ -14123,8 +14123,8 @@ Initial solution 53. Total carbon (mol/kg) = 1.905e-02 Total CO2 (mol/kg) = 1.905e-02 Temperature (°C) = 11.90 - Electrical balance (eq) = -7.425e-04 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -2.22 + Electrical balance (eq) = -7.448e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -2.23 Iterations = 10 (536 overall) Total H = 1.110309e+02 Total O = 5.556380e+01 @@ -14137,10 +14137,10 @@ Initial solution 53. H+ 1.704e-07 1.514e-07 -6.769 -6.820 -0.051 0.00 OH- 2.654e-08 2.296e-08 -7.576 -7.639 -0.063 -4.73 H2O 5.551e+01 9.994e-01 1.744 -0.000 0.000 18.02 -Amm 4.036e-05 - AmmH+ 4.031e-05 3.465e-05 -4.395 -4.460 -0.066 17.32 - Amm 4.923e-08 4.948e-08 -7.308 -7.306 0.002 23.66 - AmmHSO4- 8.610e-10 7.538e-10 -9.065 -9.123 -0.058 -11.84 +Amm 3.810e-05 + AmmH+ 3.806e-05 3.271e-05 -4.420 -4.485 -0.066 17.32 + Amm 4.648e-08 4.671e-08 -7.333 -7.331 0.002 23.66 + AmmHSO4- 8.129e-10 7.117e-10 -9.090 -9.148 -0.058 -11.84 C(4) 1.905e-02 HCO3- 1.359e-02 1.188e-02 -1.867 -1.925 -0.058 23.27 CO2 5.000e-03 5.016e-03 -2.301 -2.300 0.001 33.77 @@ -14153,7 +14153,7 @@ C(4) 1.905e-02 MnHCO3+ 7.910e-06 6.900e-06 -5.102 -5.161 -0.059 (0) CO3-2 4.612e-06 2.693e-06 -5.336 -5.570 -0.234 -5.42 MnCO3 1.387e-06 1.394e-06 -5.858 -5.856 0.002 (0) - KHCO3 1.040e-06 1.041e-06 -5.983 -5.983 0.000 40.93 + KHCO3 1.041e-06 1.041e-06 -5.983 -5.983 0.000 40.93 MgCO3 8.953e-07 8.998e-07 -6.048 -6.046 0.002 -17.07 (CO2)2 2.882e-07 2.896e-07 -6.540 -6.538 0.002 67.53 Ca 3.973e-03 @@ -14162,7 +14162,7 @@ Ca 3.973e-03 CaHPO4 5.177e-05 5.203e-05 -4.286 -4.284 0.002 (0) CaCO3 8.323e-06 8.365e-06 -5.080 -5.078 0.002 -14.65 CaH2PO4+ 7.255e-06 6.342e-06 -5.139 -5.198 -0.058 (0) - CaSO4 8.514e-07 8.557e-07 -6.070 -6.068 0.002 6.90 + CaSO4 8.515e-07 8.557e-07 -6.070 -6.068 0.002 6.90 CaPO4- 7.186e-07 6.282e-07 -6.143 -6.202 -0.058 (0) CaOH+ 2.826e-09 2.456e-09 -8.549 -8.610 -0.061 (0) CaHSO4+ 8.290e-13 7.205e-13 -12.081 -12.142 -0.061 (0) @@ -14217,16 +14217,16 @@ Fe(3) 3.483e-06 Fe2(OH)2+4 1.232e-15 1.307e-16 -14.909 -15.884 -0.974 (0) FeCl2+ 9.949e-17 8.678e-17 -16.002 -16.062 -0.059 (0) Fe3(OH)4+5 6.954e-18 2.088e-19 -17.158 -18.680 -1.523 (0) - Fe(SO4)2- 9.541e-20 8.292e-20 -19.020 -19.081 -0.061 (0) + Fe(SO4)2- 9.541e-20 8.293e-20 -19.020 -19.081 -0.061 (0) FeCl3 2.345e-20 2.356e-20 -19.630 -19.628 0.002 (0) - FeHSO4+2 1.235e-21 7.045e-22 -20.909 -21.152 -0.244 (0) + FeHSO4+2 1.235e-21 7.045e-22 -20.908 -21.152 -0.244 (0) H(0) 3.699e-25 H2 1.850e-25 1.859e-25 -24.733 -24.731 0.002 28.62 K 2.843e-04 K+ 2.832e-04 2.451e-04 -3.548 -3.611 -0.063 8.58 - KHCO3 1.040e-06 1.041e-06 -5.983 -5.983 0.000 40.93 + KHCO3 1.041e-06 1.041e-06 -5.983 -5.983 0.000 40.93 KHPO4- 2.990e-08 2.614e-08 -7.524 -7.583 -0.058 39.33 - KSO4- 9.710e-09 8.568e-09 -8.013 -8.067 -0.054 12.73 + KSO4- 9.710e-09 8.569e-09 -8.013 -8.067 -0.054 12.73 Mg 8.073e-04 Mg+2 7.247e-04 4.282e-04 -3.140 -3.368 -0.228 -21.02 MgHCO3+ 6.594e-05 5.720e-05 -4.181 -4.243 -0.062 5.08 @@ -14279,31 +14279,31 @@ P 3.928e-04 FeHPO4+ 9.418e-13 8.216e-13 -12.026 -12.085 -0.059 (0) S(6) 5.429e-06 SO4-2 4.118e-06 2.379e-06 -5.385 -5.624 -0.238 17.08 - CaSO4 8.514e-07 8.557e-07 -6.070 -6.068 0.002 6.90 + CaSO4 8.515e-07 8.557e-07 -6.070 -6.068 0.002 6.90 NaSO4- 1.958e-07 1.712e-07 -6.708 -6.766 -0.058 -15.15 MgSO4 1.882e-07 1.901e-07 -6.725 -6.721 0.004 -13.46 FeSO4 6.343e-08 6.375e-08 -7.198 -7.196 0.002 35.82 - KSO4- 9.710e-09 8.568e-09 -8.013 -8.067 -0.054 12.73 + KSO4- 9.710e-09 8.569e-09 -8.013 -8.067 -0.054 12.73 MnSO4 2.113e-09 2.124e-09 -8.675 -8.673 0.002 29.65 - AmmHSO4- 8.610e-10 7.538e-10 -9.065 -9.123 -0.058 -11.84 + AmmHSO4- 8.129e-10 7.117e-10 -9.090 -9.148 -0.058 -11.84 HSO4- 3.076e-11 2.674e-11 -10.512 -10.573 -0.061 39.22 Mg(SO4)2-2 3.184e-12 1.922e-12 -11.497 -11.716 -0.219 8.27 CaHSO4+ 8.290e-13 7.205e-13 -12.081 -12.142 -0.061 (0) FeHSO4+ 7.159e-14 6.223e-14 -13.145 -13.206 -0.061 (0) FeSO4+ 1.927e-15 1.681e-15 -14.715 -14.774 -0.059 (0) - Fe(SO4)2- 9.541e-20 8.292e-20 -19.020 -19.081 -0.061 (0) - FeHSO4+2 1.235e-21 7.045e-22 -20.909 -21.152 -0.244 (0) + Fe(SO4)2- 9.541e-20 8.293e-20 -19.020 -19.081 -0.061 (0) + FeHSO4+2 1.235e-21 7.045e-22 -20.908 -21.152 -0.244 (0) Si 9.559e-04 H4SiO4 9.552e-04 9.600e-04 -3.020 -3.018 0.002 53.42 H3SiO4- 6.557e-07 5.688e-07 -6.183 -6.245 -0.062 27.59 - H2SiO4-2 1.741e-13 1.016e-13 -12.759 -12.993 -0.234 (0) + H2SiO4-2 1.740e-13 1.016e-13 -12.759 -12.993 -0.234 (0) SiF6-2 4.445e-30 2.574e-30 -29.352 -29.589 -0.237 41.81 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(285 K, 1 atm) - Amm(g) -9.39 -7.31 2.08 Amm + Amm(g) -9.41 -7.33 2.08 Amm Anhydrite -4.13 -8.27 -4.14 CaSO4 Aragonite 0.04 -8.22 -8.26 CaCO3 Arcanite -10.77 -12.84 -2.08 K2SO4 @@ -14357,7 +14357,7 @@ Initial solution 54. Elements Molality Moles Alkalinity 1.534e-02 1.534e-02 - Amm 9.190e-05 9.190e-05 + Amm 8.677e-05 8.677e-05 Ca 4.274e-03 4.274e-03 Cl 7.396e-03 7.396e-03 F 7.577e-06 7.577e-06 @@ -14373,7 +14373,7 @@ Initial solution 54. pH = 6.950 pe = 4.000 - Specific Conductance (µS/cm, 12°C) = 1544 + Specific Conductance (µS/cm, 12°C) = 1543 Density (g/cm³) = 1.00095 Volume (L) = 1.00102 Viscosity (mPa s) = 1.25812 @@ -14383,8 +14383,8 @@ Initial solution 54. Total carbon (mol/kg) = 1.907e-02 Total CO2 (mol/kg) = 1.907e-02 Temperature (°C) = 11.70 - Electrical balance (eq) = 9.213e-05 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.21 + Electrical balance (eq) = 8.699e-05 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 0.19 Iterations = 10 (546 overall) Total H = 1.110316e+02 Total O = 5.556435e+01 @@ -14397,24 +14397,24 @@ Initial solution 54. H+ 1.276e-07 1.122e-07 -6.894 -6.950 -0.056 0.00 OH- 3.576e-08 3.043e-08 -7.447 -7.517 -0.070 -4.73 H2O 5.551e+01 9.992e-01 1.744 -0.000 0.000 18.02 -Amm 9.190e-05 - AmmH+ 9.176e-05 7.748e-05 -4.037 -4.111 -0.073 17.33 - Amm 1.460e-07 1.470e-07 -6.836 -6.833 0.003 23.65 +Amm 8.677e-05 + AmmH+ 8.663e-05 7.315e-05 -4.062 -4.136 -0.073 17.33 + Amm 1.379e-07 1.387e-07 -6.861 -6.858 0.003 23.65 C(4) 1.907e-02 HCO3- 1.465e-02 1.263e-02 -1.834 -1.899 -0.064 23.26 CO2 3.954e-03 3.971e-03 -2.403 -2.401 0.002 33.75 FeHCO3+ 1.861e-04 1.594e-04 -3.730 -3.798 -0.067 (0) - MgHCO3+ 9.792e-05 8.364e-05 -4.009 -4.078 -0.068 5.08 + MgHCO3+ 9.793e-05 8.364e-05 -4.009 -4.078 -0.068 5.08 CaHCO3+ 6.953e-05 6.016e-05 -4.158 -4.221 -0.063 122.09 NaHCO3 6.824e-05 6.913e-05 -4.166 -4.160 0.006 31.84 CaCO3 1.206e-05 1.214e-05 -4.919 -4.916 0.003 -14.65 FeCO3 1.155e-05 1.163e-05 -4.937 -4.935 0.003 (0) - MnHCO3+ 8.427e-06 7.246e-06 -5.074 -5.140 -0.066 (0) + MnHCO3+ 8.427e-06 7.247e-06 -5.074 -5.140 -0.066 (0) CO3-2 6.953e-06 3.840e-06 -5.158 -5.416 -0.258 -5.39 MnCO3 1.952e-06 1.964e-06 -5.710 -5.707 0.003 (0) MgCO3 1.749e-06 1.760e-06 -5.757 -5.754 0.003 -17.07 KHCO3 1.095e-06 1.095e-06 -5.961 -5.960 0.000 40.93 - (CO2)2 1.789e-07 1.801e-07 -6.747 -6.744 0.003 67.51 + (CO2)2 1.790e-07 1.801e-07 -6.747 -6.744 0.003 67.51 Ca 4.274e-03 Ca+2 4.135e-03 2.285e-03 -2.384 -2.641 -0.258 -18.04 CaHCO3+ 6.953e-05 6.016e-05 -4.158 -4.221 -0.063 122.09 @@ -14429,9 +14429,9 @@ Cl 7.396e-03 MnCl+ 1.924e-07 1.654e-07 -6.716 -6.781 -0.066 -7.31 MnCl2 4.525e-10 4.554e-10 -9.344 -9.342 0.003 105.98 HCl 2.576e-10 2.647e-10 -9.589 -9.577 0.012 (0) - MnCl3- 9.198e-13 7.910e-13 -12.036 -12.102 -0.066 43.97 + MnCl3- 9.199e-13 7.910e-13 -12.036 -12.102 -0.066 43.97 FeCl+2 1.259e-14 6.886e-15 -13.900 -14.162 -0.262 (0) - FeCl2+ 3.507e-16 3.015e-16 -15.455 -15.521 -0.066 (0) + FeCl2+ 3.507e-16 3.016e-16 -15.455 -15.521 -0.066 (0) FeCl3 1.889e-19 1.902e-19 -18.724 -18.721 0.003 (0) F 7.577e-06 F- 7.314e-06 6.224e-06 -5.136 -5.206 -0.070 -1.50 @@ -14457,7 +14457,7 @@ Fe(2) 4.584e-04 Fe(OH)2 2.819e-12 2.837e-12 -11.550 -11.547 0.003 (0) Fe(OH)3- 9.522e-16 8.188e-16 -15.021 -15.087 -0.066 (0) Fe(3) 4.424e-06 - Fe(OH)2+ 2.873e-06 2.477e-06 -5.542 -5.606 -0.064 (0) + Fe(OH)2+ 2.874e-06 2.477e-06 -5.542 -5.606 -0.064 (0) Fe(OH)3 1.539e-06 1.549e-06 -5.813 -5.810 0.003 (0) Fe(OH)4- 8.341e-09 7.191e-09 -8.079 -8.143 -0.064 (0) FeOH+2 2.605e-09 1.424e-09 -8.584 -8.846 -0.262 (0) @@ -14469,8 +14469,8 @@ Fe(3) 4.424e-06 FeCl+2 1.259e-14 6.886e-15 -13.900 -14.162 -0.262 (0) Fe2(OH)2+4 1.159e-15 9.705e-17 -14.936 -16.013 -1.077 (0) FeF3 8.800e-16 8.857e-16 -15.056 -15.053 0.003 (0) - FeCl2+ 3.507e-16 3.015e-16 -15.455 -15.521 -0.066 (0) - Fe3(OH)4+5 8.742e-18 1.815e-19 -17.058 -18.741 -1.683 (0) + FeCl2+ 3.507e-16 3.016e-16 -15.455 -15.521 -0.066 (0) + Fe3(OH)4+5 8.741e-18 1.815e-19 -17.058 -18.741 -1.683 (0) FeCl3 1.889e-19 1.902e-19 -18.724 -18.721 0.003 (0) H(0) 2.034e-25 H2 1.017e-25 1.024e-25 -24.993 -24.990 0.003 28.62 @@ -14479,26 +14479,26 @@ K 2.869e-04 KHCO3 1.095e-06 1.095e-06 -5.961 -5.960 0.000 40.93 KHPO4- 2.921e-08 2.518e-08 -7.535 -7.599 -0.064 39.37 Mg 1.170e-03 - Mg+2 1.050e-03 5.891e-04 -2.979 -3.230 -0.251 -20.97 - MgHCO3+ 9.792e-05 8.364e-05 -4.009 -4.078 -0.068 5.08 + Mg+2 1.050e-03 5.892e-04 -2.979 -3.230 -0.251 -20.97 + MgHCO3+ 9.793e-05 8.364e-05 -4.009 -4.078 -0.068 5.08 MgHPO4 1.775e-05 1.786e-05 -4.751 -4.748 0.003 (0) MgH2PO4+ 1.765e-06 1.522e-06 -5.753 -5.818 -0.064 (0) MgCO3 1.749e-06 1.760e-06 -5.757 -5.754 0.003 -17.07 MgPO4- 3.353e-07 2.890e-07 -6.475 -6.539 -0.064 (0) MgF+ 2.197e-07 1.883e-07 -6.658 -6.725 -0.067 -10.51 - MgOH+ 6.245e-09 5.419e-09 -8.204 -8.266 -0.062 (0) + MgOH+ 6.245e-09 5.420e-09 -8.204 -8.266 -0.062 (0) Mn(2) 2.206e-05 Mn+2 1.149e-05 6.440e-06 -4.940 -5.191 -0.251 -19.56 - MnHCO3+ 8.427e-06 7.246e-06 -5.074 -5.140 -0.066 (0) + MnHCO3+ 8.427e-06 7.247e-06 -5.074 -5.140 -0.066 (0) MnCO3 1.952e-06 1.964e-06 -5.710 -5.707 0.003 (0) MnCl+ 1.924e-07 1.654e-07 -6.716 -6.781 -0.066 -7.31 MnOH+ 5.512e-10 4.739e-10 -9.259 -9.324 -0.066 (0) MnCl2 4.525e-10 4.554e-10 -9.344 -9.342 0.003 105.98 MnF+ 3.225e-10 2.773e-10 -9.491 -9.557 -0.066 (0) - MnCl3- 9.198e-13 7.910e-13 -12.036 -12.102 -0.066 43.97 + MnCl3- 9.199e-13 7.910e-13 -12.036 -12.102 -0.066 43.97 Mn(OH)3- 8.384e-20 7.209e-20 -19.077 -19.142 -0.066 (0) -Mn(3) 8.310e-28 - Mn+3 8.310e-28 2.606e-28 -27.080 -27.584 -0.504 (0) +Mn(3) 8.309e-28 + Mn+3 8.309e-28 2.606e-28 -27.080 -27.584 -0.504 (0) Na 1.094e-02 Na+ 1.087e-02 9.336e-03 -1.964 -2.030 -0.066 -2.14 NaHCO3 6.824e-05 6.913e-05 -4.166 -4.160 0.006 31.84 @@ -14534,7 +14534,7 @@ Si 8.920e-04 Phase SI** log IAP log K(284 K, 1 atm) - Amm(g) -8.92 -6.83 2.09 Amm + Amm(g) -8.95 -6.86 2.09 Amm Aragonite 0.21 -8.06 -8.26 CaCO3 Calcite 0.35 -8.06 -8.41 CaCO3 Chalcedony 0.67 -3.05 -3.71 SiO2 @@ -14578,7 +14578,7 @@ Initial solution 55. Elements Molality Moles Alkalinity 1.731e-02 1.731e-02 - Amm 5.779e-05 5.779e-05 + Amm 5.456e-05 5.456e-05 Ca 6.829e-03 6.829e-03 Cl 2.104e-02 2.104e-02 F 7.869e-06 7.869e-06 @@ -14605,7 +14605,7 @@ Initial solution 55. Total carbon (mol/kg) = 2.267e-02 Total CO2 (mol/kg) = 2.267e-02 Temperature (°C) = 11.80 - Electrical balance (eq) = -2.444e-03 + Electrical balance (eq) = -2.447e-03 Percent error, 100*(Cat-|An|)/(Cat+|An|) = -3.33 Iterations = 10 (556 overall) Total H = 1.110336e+02 @@ -14617,12 +14617,12 @@ Initial solution 55. Species Molality Activity Molality Activity Gamma cm³/mol H+ 1.680e-07 1.445e-07 -6.775 -6.840 -0.065 0.00 - OH- 2.900e-08 2.382e-08 -7.538 -7.623 -0.086 -4.66 + OH- 2.900e-08 2.382e-08 -7.538 -7.623 -0.085 -4.66 H2O 5.551e+01 9.988e-01 1.744 -0.001 0.000 18.02 -Amm 5.779e-05 - AmmH+ 5.770e-05 4.684e-05 -4.239 -4.329 -0.091 17.40 - Amm 6.878e-08 6.950e-08 -7.163 -7.158 0.005 23.65 - AmmHSO4- 1.820e-08 1.526e-08 -7.740 -7.817 -0.077 -8.41 +Amm 5.456e-05 + AmmH+ 5.448e-05 4.422e-05 -4.264 -4.354 -0.091 17.40 + Amm 6.493e-08 6.562e-08 -7.188 -7.183 0.005 23.65 + AmmHSO4- 1.719e-08 1.440e-08 -7.765 -7.842 -0.077 -8.41 C(4) 2.267e-02 HCO3- 1.647e-02 1.378e-02 -1.783 -1.861 -0.077 23.33 CO2 5.538e-03 5.576e-03 -2.257 -2.254 0.003 33.76 @@ -14652,14 +14652,14 @@ Cl 2.104e-02 Cl- 2.103e-02 1.733e-02 -1.677 -1.761 -0.084 17.64 FeCl+ 4.112e-06 3.413e-06 -5.386 -5.467 -0.081 (0) MnCl+ 5.791e-07 4.829e-07 -6.237 -6.316 -0.079 -7.24 - MnCl2 3.615e-09 3.653e-09 -8.442 -8.437 0.005 105.79 - HCl 8.959e-10 9.367e-10 -9.048 -9.028 0.019 (0) + MnCl2 3.616e-09 3.653e-09 -8.442 -8.437 0.005 105.79 + HCl 8.960e-10 9.367e-10 -9.048 -9.028 0.019 (0) MnCl3- 2.091e-11 1.744e-11 -10.680 -10.758 -0.079 44.04 FeCl+2 4.466e-14 2.160e-14 -13.350 -13.666 -0.316 (0) FeCl2+ 3.106e-15 2.590e-15 -14.508 -14.587 -0.079 (0) - FeCl3 4.442e-18 4.489e-18 -17.352 -17.348 0.005 (0) + FeCl3 4.443e-18 4.489e-18 -17.352 -17.348 0.005 (0) F 7.869e-06 - F- 7.504e-06 6.163e-06 -5.125 -5.210 -0.086 -1.46 + F- 7.504e-06 6.163e-06 -5.125 -5.210 -0.085 -1.46 MgF+ 3.013e-07 2.501e-07 -6.521 -6.602 -0.081 -10.49 NaF 5.130e-08 5.184e-08 -7.290 -7.285 0.005 6.66 FeF+ 1.059e-08 8.794e-09 -7.975 -8.056 -0.081 (0) @@ -14700,7 +14700,7 @@ Fe(3) 2.881e-06 FeF3 9.710e-16 9.812e-16 -15.013 -15.008 0.005 (0) Fe(SO4)2- 1.644e-17 1.365e-17 -16.784 -16.865 -0.081 (0) Fe3(OH)4+5 1.025e-17 9.759e-20 -16.989 -19.011 -2.021 (0) - FeCl3 4.442e-18 4.489e-18 -17.352 -17.348 0.005 (0) + FeCl3 4.443e-18 4.489e-18 -17.352 -17.348 0.005 (0) FeHSO4+2 1.555e-20 7.385e-21 -19.808 -20.132 -0.323 (0) H(0) 3.359e-25 H2 1.680e-25 1.697e-25 -24.775 -24.770 0.005 28.62 @@ -14719,14 +14719,14 @@ Mg 1.740e-03 MgF+ 3.013e-07 2.501e-07 -6.521 -6.602 -0.081 -10.49 MgPO4- 2.184e-07 1.828e-07 -6.661 -6.738 -0.077 (0) MgOH+ 6.729e-09 5.685e-09 -8.172 -8.245 -0.073 (0) - Mg(SO4)2-2 1.533e-09 7.972e-10 -8.815 -9.098 -0.284 12.34 + Mg(SO4)2-2 1.533e-09 7.973e-10 -8.814 -9.098 -0.284 12.34 Mn(2) 2.610e-05 Mn+2 1.365e-05 6.840e-06 -4.865 -5.165 -0.300 -19.20 MnHCO3+ 1.008e-05 8.403e-06 -4.997 -5.076 -0.079 (0) MnCO3 1.755e-06 1.773e-06 -5.756 -5.751 0.005 (0) MnCl+ 5.791e-07 4.829e-07 -6.237 -6.316 -0.079 -7.24 MnSO4 3.303e-08 3.338e-08 -7.481 -7.477 0.005 29.72 - MnCl2 3.615e-09 3.653e-09 -8.442 -8.437 0.005 105.79 + MnCl2 3.616e-09 3.653e-09 -8.442 -8.437 0.005 105.79 MnOH+ 4.726e-10 3.941e-10 -9.326 -9.404 -0.079 (0) MnF+ 3.497e-10 2.916e-10 -9.456 -9.535 -0.079 (0) MnCl3- 2.091e-11 1.744e-11 -10.680 -10.758 -0.079 44.04 @@ -14767,8 +14767,8 @@ S(6) 1.076e-04 FeSO4 6.966e-07 7.039e-07 -6.157 -6.152 0.005 35.97 KSO4- 1.755e-07 1.498e-07 -6.756 -6.824 -0.069 12.73 MnSO4 3.303e-08 3.338e-08 -7.481 -7.477 0.005 29.72 - AmmHSO4- 1.820e-08 1.526e-08 -7.740 -7.817 -0.077 -8.41 - Mg(SO4)2-2 1.533e-09 7.972e-10 -8.815 -9.098 -0.284 12.34 + AmmHSO4- 1.719e-08 1.440e-08 -7.765 -7.842 -0.077 -8.41 + Mg(SO4)2-2 1.533e-09 7.973e-10 -8.814 -9.098 -0.284 12.34 HSO4- 4.608e-10 3.825e-10 -9.336 -9.417 -0.081 39.26 CaHSO4+ 1.808e-11 1.501e-11 -10.743 -10.824 -0.081 (0) FeHSO4+ 7.905e-13 6.562e-13 -12.102 -12.183 -0.081 (0) @@ -14785,7 +14785,7 @@ Si 9.178e-04 Phase SI** log IAP log K(284 K, 1 atm) - Amm(g) -9.24 -7.16 2.09 Amm + Amm(g) -9.27 -7.18 2.09 Amm Anhydrite -2.79 -6.93 -4.14 CaSO4 Aragonite 0.29 -7.97 -8.26 CaCO3 Arcanite -9.46 -11.54 -2.08 K2SO4 @@ -15093,7 +15093,7 @@ Initial solution 57. Elements Molality Moles Alkalinity 1.122e-03 1.122e-03 - Amm 5.065e-05 5.065e-05 + Amm 4.782e-05 4.782e-05 Ca 5.490e-04 5.490e-04 Cl 4.482e-05 4.482e-05 F 1.864e-06 1.864e-06 @@ -15115,13 +15115,13 @@ Initial solution 57. Volume (L) = 1.00042 Viscosity (mPa s) = 1.27070 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.079e-03 + Ionic strength (mol/kgw) = 2.078e-03 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 1.206e-03 Total CO2 (mol/kg) = 1.206e-03 Temperature (°C) = 11.00 - Electrical balance (eq) = -4.384e-05 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -1.61 + Electrical balance (eq) = -4.667e-05 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -1.71 Iterations = 8 (574 overall) Total H = 1.110137e+02 Total O = 5.551032e+01 @@ -15134,173 +15134,173 @@ Initial solution 57. OH- 1.144e-07 1.089e-07 -6.941 -6.963 -0.022 -4.91 H+ 3.091e-08 2.951e-08 -7.510 -7.530 -0.020 0.00 H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.02 -Amm 5.065e-05 - AmmH+ 5.028e-05 4.781e-05 -4.299 -4.320 -0.022 17.13 - Amm 3.263e-07 3.265e-07 -6.486 -6.486 0.000 23.59 - AmmHSO4- 4.039e-08 3.849e-08 -7.394 -7.415 -0.021 -20.59 +Amm 4.782e-05 + AmmH+ 4.747e-05 4.514e-05 -4.324 -4.345 -0.022 17.13 + Amm 3.081e-07 3.082e-07 -6.511 -6.511 0.000 23.59 + AmmHSO4- 3.814e-08 3.635e-08 -7.419 -7.440 -0.021 -20.59 C(4) 1.206e-03 HCO3- 1.113e-03 1.060e-03 -2.954 -2.975 -0.021 23.03 - CO2 8.893e-05 8.896e-05 -4.051 -4.051 0.000 33.72 + CO2 8.894e-05 8.896e-05 -4.051 -4.051 0.000 33.72 CO3-2 1.459e-06 1.202e-06 -5.836 -5.920 -0.084 -5.98 - CaHCO3+ 9.989e-07 9.520e-07 -6.000 -6.021 -0.021 121.97 - CaCO3 7.361e-07 7.364e-07 -6.133 -6.133 0.000 -14.65 - MgHCO3+ 6.004e-07 5.714e-07 -6.222 -6.243 -0.021 4.96 - MnHCO3+ 2.456e-07 2.339e-07 -6.610 -6.631 -0.021 (0) + CaHCO3+ 9.989e-07 9.521e-07 -6.000 -6.021 -0.021 121.97 + CaCO3 7.361e-07 7.365e-07 -6.133 -6.133 0.000 -14.65 + MgHCO3+ 6.004e-07 5.715e-07 -6.222 -6.243 -0.021 4.96 + MnHCO3+ 2.456e-07 2.340e-07 -6.610 -6.631 -0.021 (0) MnCO3 2.363e-07 2.364e-07 -6.627 -6.626 0.000 (0) - NaHCO3 4.573e-08 4.578e-08 -7.340 -7.339 0.000 31.85 + NaHCO3 4.574e-08 4.578e-08 -7.340 -7.339 0.000 31.85 MgCO3 4.437e-08 4.439e-08 -7.353 -7.353 0.000 -17.07 FeHCO3+ 2.262e-08 2.153e-08 -7.646 -7.667 -0.021 (0) - FeCO3 5.852e-09 5.855e-09 -8.233 -8.232 0.000 (0) + FeCO3 5.853e-09 5.855e-09 -8.233 -8.232 0.000 (0) KHCO3 2.529e-09 2.529e-09 -8.597 -8.597 0.000 40.92 - (CO2)2 8.795e-11 8.800e-11 -10.056 -10.056 0.000 67.43 + (CO2)2 8.796e-11 8.800e-11 -10.056 -10.056 0.000 67.43 Ca 5.490e-04 Ca+2 5.406e-04 4.452e-04 -3.267 -3.351 -0.084 -18.37 - CaSO4 6.392e-06 6.395e-06 -5.194 -5.194 0.000 6.85 - CaHCO3+ 9.989e-07 9.520e-07 -6.000 -6.021 -0.021 121.97 - CaCO3 7.361e-07 7.364e-07 -6.133 -6.133 0.000 -14.65 - CaHPO4 2.569e-07 2.571e-07 -6.590 -6.590 0.000 (0) - CaPO4- 1.640e-08 1.562e-08 -7.785 -7.806 -0.021 (0) - CaH2PO4+ 6.445e-09 6.140e-09 -8.191 -8.212 -0.021 (0) - CaOH+ 2.630e-09 2.503e-09 -8.580 -8.601 -0.021 (0) + CaSO4 6.393e-06 6.396e-06 -5.194 -5.194 0.000 6.85 + CaHCO3+ 9.989e-07 9.521e-07 -6.000 -6.021 -0.021 121.97 + CaCO3 7.361e-07 7.365e-07 -6.133 -6.133 0.000 -14.65 + CaHPO4 2.570e-07 2.571e-07 -6.590 -6.590 0.000 (0) + CaPO4- 1.640e-08 1.563e-08 -7.785 -7.806 -0.021 (0) + CaH2PO4+ 6.446e-09 6.141e-09 -8.191 -8.212 -0.021 (0) + CaOH+ 2.630e-09 2.504e-09 -8.580 -8.601 -0.021 (0) CaHSO4+ 1.092e-12 1.040e-12 -11.962 -11.983 -0.021 (0) Cl 4.482e-05 Cl- 4.482e-05 4.265e-05 -4.349 -4.370 -0.022 17.45 MnCl+ 4.517e-10 4.302e-10 -9.345 -9.366 -0.021 -7.68 FeCl+ 1.256e-11 1.195e-11 -10.901 -10.922 -0.021 (0) - HCl 4.720e-13 4.730e-13 -12.326 -12.325 0.001 (0) - MnCl2 8.005e-15 8.009e-15 -14.097 -14.096 0.000 107.30 - MnCl3- 9.879e-20 9.409e-20 -19.005 -19.026 -0.021 43.84 + HCl 4.721e-13 4.730e-13 -12.326 -12.325 0.001 (0) + MnCl2 8.006e-15 8.010e-15 -14.097 -14.096 0.000 107.30 + MnCl3- 9.880e-20 9.410e-20 -19.005 -19.026 -0.021 43.84 FeCl+2 8.518e-20 7.010e-20 -19.070 -19.154 -0.085 (0) FeCl2+ 2.234e-23 2.128e-23 -22.651 -22.672 -0.021 (0) - FeCl3 9.071e-29 9.075e-29 -28.042 -28.042 0.000 (0) + FeCl3 9.071e-29 9.076e-29 -28.042 -28.042 0.000 (0) F 1.864e-06 F- 1.859e-06 1.769e-06 -5.731 -5.752 -0.022 -1.63 - MgF+ 4.512e-09 4.296e-09 -8.346 -8.367 -0.021 -10.60 + MgF+ 4.513e-09 4.297e-09 -8.346 -8.367 -0.021 -10.60 NaF 7.655e-11 7.659e-11 -10.116 -10.116 0.000 6.61 HF 6.128e-11 6.131e-11 -10.213 -10.212 0.000 11.71 - MnF+ 3.180e-11 3.029e-11 -10.498 -10.519 -0.021 (0) + MnF+ 3.181e-11 3.029e-11 -10.497 -10.519 -0.021 (0) FeF+ 3.773e-12 3.591e-12 -11.423 -11.445 -0.021 (0) HF2- 3.823e-16 3.639e-16 -15.418 -15.439 -0.021 21.19 FeF+2 2.359e-16 1.941e-16 -15.627 -15.712 -0.085 (0) FeF2+ 1.205e-17 1.148e-17 -16.919 -16.940 -0.021 (0) FeF3 3.060e-20 3.061e-20 -19.514 -19.514 0.000 (0) - SiF6-2 3.853e-39 3.171e-39 -38.414 -38.499 -0.085 41.35 + SiF6-2 3.854e-39 3.171e-39 -38.414 -38.499 -0.085 41.35 Fe(2) 2.790e-07 Fe+2 2.461e-07 2.030e-07 -6.609 -6.692 -0.083 -23.18 FeHCO3+ 2.262e-08 2.153e-08 -7.646 -7.667 -0.021 (0) - FeCO3 5.852e-09 5.855e-09 -8.233 -8.232 0.000 (0) - FeSO4 2.488e-09 2.489e-09 -8.604 -8.604 0.000 37.26 + FeCO3 5.853e-09 5.855e-09 -8.233 -8.232 0.000 (0) + FeSO4 2.488e-09 2.490e-09 -8.604 -8.604 0.000 37.26 FeHPO4 1.120e-09 1.120e-09 -8.951 -8.951 0.000 (0) FeOH+ 7.621e-10 7.259e-10 -9.118 -9.139 -0.021 (0) - FeH2PO4+ 7.639e-11 7.278e-11 -10.117 -10.138 -0.021 (0) + FeH2PO4+ 7.640e-11 7.278e-11 -10.117 -10.138 -0.021 (0) FeCl+ 1.256e-11 1.195e-11 -10.901 -10.922 -0.021 (0) FeF+ 3.773e-12 3.591e-12 -11.423 -11.445 -0.021 (0) Fe(OH)2 5.831e-14 5.834e-14 -13.234 -13.234 0.000 (0) - FeHSO4+ 4.981e-16 4.741e-16 -15.303 -15.324 -0.021 (0) + FeHSO4+ 4.982e-16 4.742e-16 -15.303 -15.324 -0.021 (0) Fe(OH)3- 6.675e-17 6.357e-17 -16.176 -16.197 -0.021 (0) Fe(3) 1.741e-07 Fe(OH)3 1.181e-07 1.181e-07 -6.928 -6.928 0.000 (0) - Fe(OH)2+ 5.388e-08 5.133e-08 -7.269 -7.290 -0.021 (0) - Fe(OH)4- 2.123e-09 2.022e-09 -8.673 -8.694 -0.021 (0) - FeOH+2 9.706e-12 7.987e-12 -11.013 -11.098 -0.085 (0) + Fe(OH)2+ 5.388e-08 5.134e-08 -7.269 -7.290 -0.021 (0) + Fe(OH)4- 2.123e-09 2.023e-09 -8.673 -8.694 -0.021 (0) + FeOH+2 9.705e-12 7.987e-12 -11.013 -11.098 -0.085 (0) FeF+2 2.359e-16 1.941e-16 -15.627 -15.712 -0.085 (0) - Fe+3 1.314e-16 8.669e-17 -15.882 -16.062 -0.180 (0) - FeSO4+ 6.503e-17 6.193e-17 -16.187 -16.208 -0.021 (0) + Fe+3 1.313e-16 8.670e-17 -15.882 -16.062 -0.180 (0) + FeSO4+ 6.503e-17 6.194e-17 -16.187 -16.208 -0.021 (0) FeHPO4+ 2.103e-17 2.003e-17 -16.677 -16.698 -0.021 (0) FeH2PO4+2 2.026e-17 1.669e-17 -16.693 -16.778 -0.084 (0) FeF2+ 1.205e-17 1.148e-17 -16.919 -16.940 -0.021 (0) Fe(SO4)2- 1.212e-19 1.154e-19 -18.916 -18.938 -0.021 (0) FeCl+2 8.518e-20 7.010e-20 -19.070 -19.154 -0.085 (0) FeF3 3.060e-20 3.061e-20 -19.514 -19.514 0.000 (0) - Fe2(OH)2+4 6.939e-21 3.151e-21 -20.159 -20.502 -0.343 (0) + Fe2(OH)2+4 6.938e-21 3.151e-21 -20.159 -20.502 -0.343 (0) FeCl2+ 2.234e-23 2.128e-23 -22.651 -22.672 -0.021 (0) - FeHSO4+2 6.195e-24 5.085e-24 -23.208 -23.294 -0.086 (0) - Fe3(OH)4+5 4.501e-25 1.311e-25 -24.347 -24.883 -0.536 (0) - FeCl3 9.071e-29 9.075e-29 -28.042 -28.042 0.000 (0) + FeHSO4+2 6.195e-24 5.086e-24 -23.208 -23.294 -0.086 (0) + Fe3(OH)4+5 4.499e-25 1.311e-25 -24.347 -24.882 -0.536 (0) + FeCl3 9.071e-29 9.076e-29 -28.042 -28.042 0.000 (0) H(0) 1.427e-26 H2 7.134e-27 7.137e-27 -26.147 -26.146 0.000 28.62 K 7.136e-06 K+ 7.124e-06 6.779e-06 -5.147 -5.169 -0.022 8.46 - KSO4- 9.410e-09 8.973e-09 -8.026 -8.047 -0.021 12.53 + KSO4- 9.410e-09 8.974e-09 -8.026 -8.047 -0.021 12.53 KHCO3 2.529e-09 2.529e-09 -8.597 -8.597 0.000 40.92 KHPO4- 1.923e-11 1.832e-11 -10.716 -10.737 -0.021 39.31 Mg 5.965e-05 Mg+2 5.817e-05 4.798e-05 -4.235 -4.319 -0.084 -21.24 - MgSO4 7.877e-07 7.885e-07 -6.104 -6.103 0.000 -13.94 - MgHCO3+ 6.004e-07 5.714e-07 -6.222 -6.243 -0.021 4.96 + MgSO4 7.878e-07 7.886e-07 -6.104 -6.103 0.000 -13.94 + MgHCO3+ 6.004e-07 5.715e-07 -6.222 -6.243 -0.021 4.96 MgCO3 4.437e-08 4.439e-08 -7.353 -7.353 0.000 -17.07 MgHPO4 3.744e-08 3.746e-08 -7.427 -7.426 0.000 (0) - MgF+ 4.512e-09 4.296e-09 -8.346 -8.367 -0.021 -10.60 - MgPO4- 2.384e-09 2.271e-09 -8.623 -8.644 -0.021 (0) + MgF+ 4.513e-09 4.297e-09 -8.346 -8.367 -0.021 -10.60 + MgPO4- 2.384e-09 2.272e-09 -8.623 -8.644 -0.021 (0) MgOH+ 1.643e-09 1.567e-09 -8.784 -8.805 -0.021 (0) - MgH2PO4+ 8.846e-10 8.427e-10 -9.053 -9.074 -0.021 (0) - Mg(SO4)2-2 3.722e-10 3.080e-10 -9.429 -9.512 -0.082 -3.94 + MgH2PO4+ 8.846e-10 8.428e-10 -9.053 -9.074 -0.021 (0) + Mg(SO4)2-2 3.722e-10 3.080e-10 -9.429 -9.511 -0.082 -3.95 Mn(2) 3.513e-06 Mn+2 3.000e-06 2.476e-06 -5.523 -5.606 -0.083 -21.13 - MnHCO3+ 2.456e-07 2.339e-07 -6.610 -6.631 -0.021 (0) + MnHCO3+ 2.456e-07 2.340e-07 -6.610 -6.631 -0.021 (0) MnCO3 2.363e-07 2.364e-07 -6.627 -6.626 0.000 (0) MnSO4 2.999e-08 3.000e-08 -7.523 -7.523 0.000 30.26 MnOH+ 6.836e-10 6.511e-10 -9.165 -9.186 -0.021 (0) MnCl+ 4.517e-10 4.302e-10 -9.345 -9.366 -0.021 -7.68 - MnF+ 3.180e-11 3.029e-11 -10.498 -10.519 -0.021 (0) - MnCl2 8.005e-15 8.009e-15 -14.097 -14.096 0.000 107.30 + MnF+ 3.181e-11 3.029e-11 -10.497 -10.519 -0.021 (0) + MnCl2 8.006e-15 8.010e-15 -14.097 -14.096 0.000 107.30 Mn(OH)3- 1.603e-18 1.526e-18 -17.795 -17.816 -0.021 (0) - MnCl3- 9.879e-20 9.409e-20 -19.005 -19.026 -0.021 43.84 + MnCl3- 9.880e-20 9.410e-20 -19.005 -19.026 -0.021 43.84 Mn(3) 1.356e-28 Mn+3 1.356e-28 8.953e-29 -27.868 -28.048 -0.180 (0) Na 7.917e-05 Na+ 7.903e-05 7.525e-05 -4.102 -4.123 -0.021 -2.38 - NaSO4- 1.002e-07 9.551e-08 -6.999 -7.020 -0.021 -22.74 - NaHCO3 4.573e-08 4.578e-08 -7.340 -7.339 0.000 31.85 + NaSO4- 1.003e-07 9.552e-08 -6.999 -7.020 -0.021 -22.74 + NaHCO3 4.574e-08 4.578e-08 -7.340 -7.339 0.000 31.85 NaHPO4- 2.134e-10 2.033e-10 -9.671 -9.692 -0.021 33.94 NaF 7.655e-11 7.659e-11 -10.116 -10.116 0.000 6.61 - NaOH 8.190e-22 8.194e-22 -21.087 -21.087 0.000 (0) + NaOH 8.190e-22 8.194e-22 -21.087 -21.086 0.000 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -44.828 -44.828 0.000 29.07 P 2.757e-06 HPO4-2 1.684e-06 1.386e-06 -5.774 -5.858 -0.085 7.05 H2PO4- 7.507e-07 7.152e-07 -6.125 -6.146 -0.021 33.51 - CaHPO4 2.569e-07 2.571e-07 -6.590 -6.590 0.000 (0) + CaHPO4 2.570e-07 2.571e-07 -6.590 -6.590 0.000 (0) MgHPO4 3.744e-08 3.746e-08 -7.427 -7.426 0.000 (0) - CaPO4- 1.640e-08 1.562e-08 -7.785 -7.806 -0.021 (0) - CaH2PO4+ 6.445e-09 6.140e-09 -8.191 -8.212 -0.021 (0) - MgPO4- 2.384e-09 2.271e-09 -8.623 -8.644 -0.021 (0) + CaPO4- 1.640e-08 1.563e-08 -7.785 -7.806 -0.021 (0) + CaH2PO4+ 6.446e-09 6.141e-09 -8.191 -8.212 -0.021 (0) + MgPO4- 2.384e-09 2.272e-09 -8.623 -8.644 -0.021 (0) FeHPO4 1.120e-09 1.120e-09 -8.951 -8.951 0.000 (0) - MgH2PO4+ 8.846e-10 8.427e-10 -9.053 -9.074 -0.021 (0) + MgH2PO4+ 8.846e-10 8.428e-10 -9.053 -9.074 -0.021 (0) NaHPO4- 2.134e-10 2.033e-10 -9.671 -9.692 -0.021 33.94 - FeH2PO4+ 7.639e-11 7.278e-11 -10.117 -10.138 -0.021 (0) + FeH2PO4+ 7.640e-11 7.278e-11 -10.117 -10.138 -0.021 (0) PO4-3 2.462e-11 1.578e-11 -10.609 -10.802 -0.193 -22.03 KHPO4- 1.923e-11 1.832e-11 -10.716 -10.737 -0.021 39.31 - H3PO4 2.607e-12 2.608e-12 -11.584 -11.584 0.000 46.46 + H3PO4 2.607e-12 2.609e-12 -11.584 -11.584 0.000 46.46 FeHPO4+ 2.103e-17 2.003e-17 -16.677 -16.698 -0.021 (0) FeH2PO4+2 2.026e-17 1.669e-17 -16.693 -16.778 -0.084 (0) S(6) 1.170e-04 - SO4-2 1.096e-04 9.019e-05 -3.960 -4.045 -0.085 13.59 - CaSO4 6.392e-06 6.395e-06 -5.194 -5.194 0.000 6.85 - MgSO4 7.877e-07 7.885e-07 -6.104 -6.103 0.000 -13.94 - NaSO4- 1.002e-07 9.551e-08 -6.999 -7.020 -0.021 -22.74 - AmmHSO4- 4.039e-08 3.849e-08 -7.394 -7.415 -0.021 -20.59 + SO4-2 1.096e-04 9.020e-05 -3.960 -4.045 -0.085 13.59 + CaSO4 6.393e-06 6.396e-06 -5.194 -5.194 0.000 6.85 + MgSO4 7.878e-07 7.886e-07 -6.104 -6.103 0.000 -13.94 + NaSO4- 1.003e-07 9.552e-08 -6.999 -7.020 -0.021 -22.74 + AmmHSO4- 3.814e-08 3.635e-08 -7.419 -7.440 -0.021 -20.59 MnSO4 2.999e-08 3.000e-08 -7.523 -7.523 0.000 30.26 - KSO4- 9.410e-09 8.973e-09 -8.026 -8.047 -0.021 12.53 - FeSO4 2.488e-09 2.489e-09 -8.604 -8.604 0.000 37.26 - Mg(SO4)2-2 3.722e-10 3.080e-10 -9.429 -9.512 -0.082 -3.94 - HSO4- 2.041e-10 1.942e-10 -9.690 -9.712 -0.021 39.03 + KSO4- 9.410e-09 8.974e-09 -8.026 -8.047 -0.021 12.53 + FeSO4 2.488e-09 2.490e-09 -8.604 -8.604 0.000 37.26 + Mg(SO4)2-2 3.722e-10 3.080e-10 -9.429 -9.511 -0.082 -3.95 + HSO4- 2.041e-10 1.943e-10 -9.690 -9.712 -0.021 39.03 CaHSO4+ 1.092e-12 1.040e-12 -11.962 -11.983 -0.021 (0) - FeHSO4+ 4.981e-16 4.741e-16 -15.303 -15.324 -0.021 (0) - FeSO4+ 6.503e-17 6.193e-17 -16.187 -16.208 -0.021 (0) + FeHSO4+ 4.982e-16 4.742e-16 -15.303 -15.324 -0.021 (0) + FeSO4+ 6.503e-17 6.194e-17 -16.187 -16.208 -0.021 (0) Fe(SO4)2- 1.212e-19 1.154e-19 -18.916 -18.938 -0.021 (0) - FeHSO4+2 6.195e-24 5.085e-24 -23.208 -23.294 -0.086 (0) + FeHSO4+2 6.195e-24 5.086e-24 -23.208 -23.294 -0.086 (0) Si 2.340e-05 H4SiO4 2.333e-05 2.334e-05 -4.632 -4.632 0.000 53.53 H3SiO4- 7.179e-08 6.833e-08 -7.144 -7.165 -0.021 27.45 - H2SiO4-2 7.094e-14 5.844e-14 -13.149 -13.233 -0.084 (0) - SiF6-2 3.853e-39 3.171e-39 -38.414 -38.499 -0.085 41.35 + H2SiO4-2 7.093e-14 5.844e-14 -13.149 -13.233 -0.084 (0) + SiF6-2 3.854e-39 3.171e-39 -38.414 -38.499 -0.085 41.35 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(284 K, 1 atm) - Amm(g) -8.59 -6.49 2.10 Amm + Amm(g) -8.62 -6.51 2.10 Amm Anhydrite -3.26 -7.40 -4.13 CaSO4 Aragonite -1.01 -9.27 -8.26 CaCO3 Arcanite -12.29 -14.38 -2.09 K2SO4 @@ -15354,7 +15354,7 @@ Initial solution 58. Elements Molality Moles Alkalinity 1.540e-03 1.540e-03 - Amm 3.039e-04 3.039e-04 + Amm 2.869e-04 2.869e-04 Ca 6.762e-04 6.762e-04 Cl 6.556e-05 6.556e-05 F 1.637e-06 1.637e-06 @@ -15372,20 +15372,20 @@ Initial solution 58. pH = 7.830 pe = 4.000 - Specific Conductance (µS/cm, 10°C) = 134 + Specific Conductance (µS/cm, 10°C) = 133 Density (g/cm³) = 0.99982 Volume (L) = 1.00033 Viscosity (mPa s) = 1.30772 Activity of water = 1.000 - Ionic strength (mol/kgw) = 2.699e-03 + Ionic strength (mol/kgw) = 2.690e-03 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 1.589e-03 Total CO2 (mol/kg) = 1.589e-03 Temperature (°C) = 10.00 - Electrical balance (eq) = 6.731e-05 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.82 + Electrical balance (eq) = 5.033e-05 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = 1.37 Iterations = 9 (583 overall) - Total H = 1.110144e+02 + Total H = 1.110143e+02 Total O = 5.551151e+01 ----------------------------Distribution of species---------------------------- @@ -15393,180 +15393,180 @@ Initial solution 58. Log Log Log mole V Species Molality Activity Molality Activity Gamma cm³/mol - OH- 2.104e-07 1.989e-07 -6.677 -6.701 -0.024 -4.99 - H+ 1.558e-08 1.479e-08 -7.808 -7.830 -0.022 0.00 - H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.02 -Amm 3.039e-04 - AmmH+ 3.001e-04 2.834e-04 -3.523 -3.548 -0.025 17.06 - Amm 3.568e-06 3.570e-06 -5.448 -5.447 0.000 23.51 - AmmHSO4- 2.256e-07 2.137e-07 -6.647 -6.670 -0.023 -20.90 + OH- 2.104e-07 1.989e-07 -6.677 -6.701 -0.024 -5.00 + H+ 1.557e-08 1.479e-08 -7.808 -7.830 -0.022 0.00 + H2O 5.551e+01 1.000e+00 1.744 -0.000 0.000 18.02 +Amm 2.869e-04 + AmmH+ 2.833e-04 2.676e-04 -3.548 -3.573 -0.025 17.06 + Amm 3.369e-06 3.371e-06 -5.472 -5.472 0.000 23.51 + AmmHSO4- 2.131e-07 2.019e-07 -6.671 -6.695 -0.023 -20.91 C(4) 1.589e-03 HCO3- 1.517e-03 1.437e-03 -2.819 -2.843 -0.024 22.88 - CO2 6.174e-05 6.176e-05 -4.209 -4.209 0.000 33.66 - CO3-2 3.929e-06 3.159e-06 -5.406 -5.501 -0.095 -6.18 - CaCO3 2.305e-06 2.306e-06 -5.637 -5.637 0.000 -14.66 - CaHCO3+ 1.558e-06 1.476e-06 -5.808 -5.831 -0.023 121.91 - MgHCO3+ 9.715e-07 9.188e-07 -6.013 -6.037 -0.024 4.92 - MnCO3 5.958e-07 5.962e-07 -6.225 -6.225 0.000 (0) - MnHCO3+ 3.214e-07 3.043e-07 -6.493 -6.517 -0.024 (0) - MgCO3 1.363e-07 1.364e-07 -6.865 -6.865 0.000 -17.07 - NaHCO3 6.884e-08 6.893e-08 -7.162 -7.162 0.001 31.86 + CO2 6.175e-05 6.178e-05 -4.209 -4.209 0.000 33.66 + CO3-2 3.929e-06 3.159e-06 -5.406 -5.500 -0.095 -6.18 + CaCO3 2.306e-06 2.307e-06 -5.637 -5.637 0.000 -14.66 + CaHCO3+ 1.558e-06 1.476e-06 -5.807 -5.831 -0.023 121.91 + MgHCO3+ 9.719e-07 9.192e-07 -6.012 -6.037 -0.024 4.92 + MnCO3 5.960e-07 5.964e-07 -6.225 -6.224 0.000 (0) + MnHCO3+ 3.215e-07 3.044e-07 -6.493 -6.517 -0.024 (0) + MgCO3 1.364e-07 1.365e-07 -6.865 -6.865 0.000 -17.07 + NaHCO3 6.886e-08 6.895e-08 -7.162 -7.161 0.001 31.86 FeHCO3+ 1.251e-08 1.183e-08 -7.903 -7.927 -0.024 (0) - FeCO3 6.235e-09 6.239e-09 -8.205 -8.205 0.000 (0) - KHCO3 4.088e-09 4.088e-09 -8.389 -8.389 0.000 40.92 - (CO2)2 4.077e-11 4.079e-11 -10.390 -10.389 0.000 67.32 + FeCO3 6.237e-09 6.241e-09 -8.205 -8.205 0.000 (0) + KHCO3 4.089e-09 4.089e-09 -8.388 -8.388 0.000 40.92 + (CO2)2 4.079e-11 4.081e-11 -10.389 -10.389 0.000 67.32 Ca 6.762e-04 - Ca+2 6.648e-04 5.343e-04 -3.177 -3.272 -0.095 -18.38 - CaSO4 7.319e-06 7.324e-06 -5.136 -5.135 0.000 6.79 - CaCO3 2.305e-06 2.306e-06 -5.637 -5.637 0.000 -14.66 - CaHCO3+ 1.558e-06 1.476e-06 -5.808 -5.831 -0.023 121.91 - CaHPO4 2.458e-07 2.459e-07 -6.609 -6.609 0.000 (0) - CaPO4- 3.085e-08 2.921e-08 -7.511 -7.534 -0.024 (0) - CaOH+ 6.337e-09 5.994e-09 -8.198 -8.222 -0.024 (0) - CaH2PO4+ 3.127e-09 2.961e-09 -8.505 -8.529 -0.024 (0) - CaHSO4+ 6.242e-13 5.904e-13 -12.205 -12.229 -0.024 (0) + Ca+2 6.648e-04 5.344e-04 -3.177 -3.272 -0.095 -18.38 + CaSO4 7.324e-06 7.329e-06 -5.135 -5.135 0.000 6.79 + CaCO3 2.306e-06 2.307e-06 -5.637 -5.637 0.000 -14.66 + CaHCO3+ 1.558e-06 1.476e-06 -5.807 -5.831 -0.023 121.91 + CaHPO4 2.459e-07 2.461e-07 -6.609 -6.609 0.000 (0) + CaPO4- 3.086e-08 2.922e-08 -7.511 -7.534 -0.024 (0) + CaOH+ 6.339e-09 5.996e-09 -8.198 -8.222 -0.024 (0) + CaH2PO4+ 3.128e-09 2.962e-09 -8.505 -8.528 -0.024 (0) + CaHSO4+ 6.245e-13 5.908e-13 -12.204 -12.229 -0.024 (0) Cl 6.556e-05 - Cl- 6.556e-05 6.199e-05 -4.183 -4.208 -0.024 17.39 - MnCl+ 6.339e-10 6.001e-10 -9.198 -9.222 -0.024 -8.12 - FeCl+ 7.449e-12 7.046e-12 -11.128 -11.152 -0.024 (0) + Cl- 6.556e-05 6.200e-05 -4.183 -4.208 -0.024 17.39 + MnCl+ 6.340e-10 6.002e-10 -9.198 -9.222 -0.024 -8.12 + FeCl+ 7.450e-12 7.047e-12 -11.128 -11.152 -0.024 (0) HCl 3.458e-13 3.467e-13 -12.461 -12.460 0.001 (0) MnCl2 1.623e-14 1.624e-14 -13.790 -13.789 0.000 109.25 - MnCl3- 2.929e-19 2.772e-19 -18.533 -18.557 -0.024 43.87 - FeCl+2 4.677e-20 3.755e-20 -19.330 -19.425 -0.095 (0) - FeCl2+ 1.812e-23 1.715e-23 -22.742 -22.766 -0.024 (0) - FeCl3 1.063e-28 1.063e-28 -27.974 -27.973 0.000 (0) + MnCl3- 2.930e-19 2.773e-19 -18.533 -18.557 -0.024 43.87 + FeCl+2 4.676e-20 3.756e-20 -19.330 -19.425 -0.095 (0) + FeCl2+ 1.813e-23 1.716e-23 -22.742 -22.766 -0.024 (0) + FeCl3 1.063e-28 1.064e-28 -27.973 -27.973 0.000 (0) F 1.637e-06 - F- 1.632e-06 1.543e-06 -5.787 -5.812 -0.024 -1.66 - MgF+ 4.613e-09 4.365e-09 -8.336 -8.360 -0.024 -10.60 - NaF 7.658e-11 7.662e-11 -10.116 -10.116 0.000 6.55 - MnF+ 2.680e-11 2.537e-11 -10.572 -10.596 -0.024 (0) - HF 2.635e-11 2.636e-11 -10.579 -10.579 0.000 11.64 - FeF+ 1.343e-12 1.271e-12 -11.872 -11.896 -0.024 (0) + F- 1.632e-06 1.543e-06 -5.787 -5.812 -0.024 -1.67 + MgF+ 4.615e-09 4.367e-09 -8.336 -8.360 -0.024 -10.60 + NaF 7.659e-11 7.663e-11 -10.116 -10.116 0.000 6.55 + MnF+ 2.681e-11 2.538e-11 -10.572 -10.596 -0.024 (0) + HF 2.635e-11 2.637e-11 -10.579 -10.579 0.000 11.64 + FeF+ 1.344e-12 1.271e-12 -11.872 -11.896 -0.024 (0) HF2- 1.427e-16 1.350e-16 -15.846 -15.870 -0.024 21.10 - FeF+2 7.920e-17 6.358e-17 -16.101 -16.197 -0.095 (0) - FeF2+ 3.420e-18 3.238e-18 -17.466 -17.490 -0.024 (0) - FeF3 7.500e-21 7.505e-21 -20.125 -20.125 0.000 (0) - SiF6-2 1.388e-40 1.115e-40 -39.858 -39.953 -0.095 41.24 + FeF+2 7.918e-17 6.359e-17 -16.101 -16.197 -0.095 (0) + FeF2+ 3.421e-18 3.238e-18 -17.466 -17.490 -0.024 (0) + FeF3 7.503e-21 7.507e-21 -20.125 -20.125 0.000 (0) + SiF6-2 1.389e-40 1.115e-40 -39.857 -39.953 -0.095 41.24 Fe(2) 1.229e-07 - Fe+2 1.022e-07 8.234e-08 -6.990 -7.084 -0.094 -23.26 + Fe+2 1.022e-07 8.235e-08 -6.991 -7.084 -0.094 -23.26 FeHCO3+ 1.251e-08 1.183e-08 -7.903 -7.927 -0.024 (0) - FeCO3 6.235e-09 6.239e-09 -8.205 -8.205 0.000 (0) - FeSO4 9.514e-10 9.520e-10 -9.022 -9.021 0.000 38.92 + FeCO3 6.237e-09 6.241e-09 -8.205 -8.205 0.000 (0) + FeSO4 9.518e-10 9.524e-10 -9.021 -9.021 0.000 38.92 FeOH+ 5.713e-10 5.408e-10 -9.243 -9.267 -0.024 (0) - FeHPO4 3.695e-10 3.697e-10 -9.432 -9.432 0.000 (0) - FeH2PO4+ 1.279e-11 1.211e-11 -10.893 -10.917 -0.024 (0) - FeCl+ 7.449e-12 7.046e-12 -11.128 -11.152 -0.024 (0) - FeF+ 1.343e-12 1.271e-12 -11.872 -11.896 -0.024 (0) - Fe(OH)2 7.873e-14 7.877e-14 -13.104 -13.104 0.000 (0) + FeHPO4 3.695e-10 3.698e-10 -9.432 -9.432 0.000 (0) + FeH2PO4+ 1.280e-11 1.212e-11 -10.893 -10.917 -0.024 (0) + FeCl+ 7.450e-12 7.047e-12 -11.128 -11.152 -0.024 (0) + FeF+ 1.344e-12 1.271e-12 -11.872 -11.896 -0.024 (0) + Fe(OH)2 7.873e-14 7.878e-14 -13.104 -13.104 0.000 (0) Fe(OH)3- 1.790e-16 1.694e-16 -15.747 -15.771 -0.024 (0) - FeHSO4+ 9.620e-17 9.099e-17 -16.017 -16.041 -0.024 (0) + FeHSO4+ 9.623e-17 9.103e-17 -16.017 -16.041 -0.024 (0) Fe(3) 3.911e-07 Fe(OH)3 3.065e-07 3.067e-07 -6.514 -6.513 0.000 (0) Fe(OH)2+ 7.403e-08 7.010e-08 -7.131 -7.154 -0.024 (0) Fe(OH)4- 1.058e-08 1.002e-08 -7.975 -7.999 -0.024 (0) - FeOH+2 7.100e-12 5.700e-12 -11.149 -11.244 -0.095 (0) - FeF+2 7.920e-17 6.358e-17 -16.101 -16.197 -0.095 (0) - Fe+3 5.269e-17 3.309e-17 -16.278 -16.480 -0.202 (0) - FeSO4+ 2.345e-17 2.220e-17 -16.630 -16.654 -0.024 (0) - FeHPO4+ 6.341e-18 6.002e-18 -17.198 -17.222 -0.024 (0) - FeF2+ 3.420e-18 3.238e-18 -17.466 -17.490 -0.024 (0) - FeH2PO4+2 3.252e-18 2.615e-18 -17.488 -17.583 -0.095 (0) - FeCl+2 4.677e-20 3.755e-20 -19.330 -19.425 -0.095 (0) - Fe(SO4)2- 4.189e-20 3.963e-20 -19.378 -19.402 -0.024 (0) - FeF3 7.500e-21 7.505e-21 -20.125 -20.125 0.000 (0) - Fe2(OH)2+4 4.094e-21 1.680e-21 -20.388 -20.775 -0.387 (0) - FeCl2+ 1.812e-23 1.715e-23 -22.742 -22.766 -0.024 (0) - FeHSO4+2 1.148e-24 9.186e-25 -23.940 -24.037 -0.097 (0) - Fe3(OH)4+5 4.250e-25 1.056e-25 -24.372 -24.976 -0.605 (0) - FeCl3 1.063e-28 1.063e-28 -27.974 -27.973 0.000 (0) + FeOH+2 7.098e-12 5.700e-12 -11.149 -11.244 -0.095 (0) + FeF+2 7.918e-17 6.359e-17 -16.101 -16.197 -0.095 (0) + Fe+3 5.266e-17 3.310e-17 -16.279 -16.480 -0.202 (0) + FeSO4+ 2.346e-17 2.221e-17 -16.630 -16.653 -0.024 (0) + FeHPO4+ 6.342e-18 6.003e-18 -17.198 -17.222 -0.024 (0) + FeF2+ 3.421e-18 3.238e-18 -17.466 -17.490 -0.024 (0) + FeH2PO4+2 3.252e-18 2.615e-18 -17.488 -17.582 -0.095 (0) + FeCl+2 4.676e-20 3.756e-20 -19.330 -19.425 -0.095 (0) + Fe(SO4)2- 4.193e-20 3.966e-20 -19.378 -19.402 -0.024 (0) + FeF3 7.503e-21 7.507e-21 -20.125 -20.125 0.000 (0) + Fe2(OH)2+4 4.089e-21 1.680e-21 -20.388 -20.775 -0.386 (0) + FeCl2+ 1.813e-23 1.716e-23 -22.742 -22.766 -0.024 (0) + FeHSO4+2 1.148e-24 9.190e-25 -23.940 -24.037 -0.097 (0) + Fe3(OH)4+5 4.243e-25 1.057e-25 -24.372 -24.976 -0.604 (0) + FeCl3 1.063e-28 1.064e-28 -27.973 -27.973 0.000 (0) H(0) 3.623e-27 H2 1.811e-27 1.813e-27 -26.742 -26.742 0.000 28.63 K 8.722e-06 - K+ 8.707e-06 8.232e-06 -5.060 -5.085 -0.024 8.41 - KSO4- 1.105e-08 1.047e-08 -7.957 -7.980 -0.023 12.38 - KHCO3 4.088e-09 4.088e-09 -8.389 -8.389 0.000 40.92 - KHPO4- 1.912e-11 1.810e-11 -10.719 -10.742 -0.024 39.42 + K+ 8.707e-06 8.232e-06 -5.060 -5.084 -0.024 8.41 + KSO4- 1.105e-08 1.048e-08 -7.957 -7.980 -0.023 12.38 + KHCO3 4.089e-09 4.089e-09 -8.388 -8.388 0.000 40.92 + KHPO4- 1.912e-11 1.811e-11 -10.719 -10.742 -0.024 39.42 Mg 7.281e-05 - Mg+2 7.078e-05 5.699e-05 -4.150 -4.244 -0.094 -21.18 - MgHCO3+ 9.715e-07 9.188e-07 -6.013 -6.037 -0.024 4.92 - MgSO4 8.769e-07 8.780e-07 -6.057 -6.056 0.001 -14.49 - MgCO3 1.363e-07 1.364e-07 -6.865 -6.865 0.000 -17.07 - MgHPO4 3.545e-08 3.547e-08 -7.450 -7.450 0.000 (0) - MgF+ 4.613e-09 4.365e-09 -8.336 -8.360 -0.024 -10.60 - MgPO4- 4.439e-09 4.203e-09 -8.353 -8.376 -0.024 (0) - MgOH+ 3.545e-09 3.360e-09 -8.450 -8.474 -0.023 (0) - MgH2PO4+ 4.248e-10 4.022e-10 -9.372 -9.396 -0.024 (0) - Mg(SO4)2-2 4.168e-10 3.369e-10 -9.380 -9.472 -0.092 -2.88 + Mg+2 7.078e-05 5.701e-05 -4.150 -4.244 -0.094 -21.18 + MgHCO3+ 9.719e-07 9.192e-07 -6.012 -6.037 -0.024 4.92 + MgSO4 8.775e-07 8.786e-07 -6.057 -6.056 0.001 -14.49 + MgCO3 1.364e-07 1.365e-07 -6.865 -6.865 0.000 -17.07 + MgHPO4 3.547e-08 3.549e-08 -7.450 -7.450 0.000 (0) + MgF+ 4.615e-09 4.367e-09 -8.336 -8.360 -0.024 -10.60 + MgPO4- 4.441e-09 4.205e-09 -8.353 -8.376 -0.024 (0) + MgOH+ 3.546e-09 3.361e-09 -8.450 -8.473 -0.023 (0) + MgH2PO4+ 4.249e-10 4.024e-10 -9.372 -9.395 -0.024 (0) + Mg(SO4)2-2 4.171e-10 3.373e-10 -9.380 -9.472 -0.092 -2.90 Mn(2) 3.896e-06 - Mn+2 2.950e-06 2.376e-06 -5.530 -5.624 -0.094 -21.05 - MnCO3 5.958e-07 5.962e-07 -6.225 -6.225 0.000 (0) - MnHCO3+ 3.214e-07 3.043e-07 -6.493 -6.517 -0.024 (0) - MnSO4 2.711e-08 2.713e-08 -7.567 -7.567 0.000 30.96 - MnOH+ 1.204e-09 1.139e-09 -8.919 -8.943 -0.024 (0) - MnCl+ 6.339e-10 6.001e-10 -9.198 -9.222 -0.024 -8.12 - MnF+ 2.680e-11 2.537e-11 -10.572 -10.596 -0.024 (0) + Mn+2 2.949e-06 2.377e-06 -5.530 -5.624 -0.094 -21.05 + MnCO3 5.960e-07 5.964e-07 -6.225 -6.224 0.000 (0) + MnHCO3+ 3.215e-07 3.044e-07 -6.493 -6.517 -0.024 (0) + MnSO4 2.713e-08 2.714e-08 -7.567 -7.566 0.000 30.96 + MnOH+ 1.204e-09 1.140e-09 -8.919 -8.943 -0.024 (0) + MnCl+ 6.340e-10 6.002e-10 -9.198 -9.222 -0.024 -8.12 + MnF+ 2.681e-11 2.538e-11 -10.572 -10.596 -0.024 (0) MnCl2 1.623e-14 1.624e-14 -13.790 -13.789 0.000 109.25 Mn(OH)3- 1.229e-17 1.164e-17 -16.910 -16.934 -0.024 (0) Mn(NO3)2 1.422e-18 1.423e-18 -17.847 -17.847 0.000 46.00 - MnCl3- 2.929e-19 2.772e-19 -18.533 -18.557 -0.024 43.87 + MnCl3- 2.930e-19 2.773e-19 -18.533 -18.557 -0.024 43.87 Mn(3) 1.164e-28 - Mn+3 1.164e-28 7.312e-29 -27.934 -28.136 -0.202 (0) + Mn+3 1.164e-28 7.314e-29 -27.934 -28.136 -0.202 (0) N(5) 4.032e-07 - NO3- 4.032e-07 3.810e-07 -6.394 -6.419 -0.025 27.67 + NO3- 4.032e-07 3.811e-07 -6.394 -6.419 -0.025 27.67 Mn(NO3)2 1.422e-18 1.423e-18 -17.847 -17.847 0.000 46.00 Na 9.136e-05 - Na+ 9.118e-05 8.628e-05 -4.040 -4.064 -0.024 -2.46 - NaSO4- 1.098e-07 1.040e-07 -6.959 -6.983 -0.024 -22.42 - NaHCO3 6.884e-08 6.893e-08 -7.162 -7.162 0.001 31.86 - NaHPO4- 2.004e-10 1.897e-10 -9.698 -9.722 -0.024 34.01 - NaF 7.658e-11 7.662e-11 -10.116 -10.116 0.000 6.55 - NaOH 1.715e-21 1.716e-21 -20.766 -20.766 0.000 (0) + Na+ 9.118e-05 8.629e-05 -4.040 -4.064 -0.024 -2.46 + NaSO4- 1.098e-07 1.040e-07 -6.959 -6.983 -0.024 -22.43 + NaHCO3 6.886e-08 6.895e-08 -7.162 -7.161 0.001 31.86 + NaHPO4- 2.004e-10 1.898e-10 -9.698 -9.722 -0.024 34.01 + NaF 7.659e-11 7.663e-11 -10.116 -10.116 0.000 6.55 + NaOH 1.715e-21 1.716e-21 -20.766 -20.765 0.000 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -43.994 -43.994 0.000 28.95 P 2.035e-06 HPO4-2 1.405e-06 1.128e-06 -5.852 -5.948 -0.095 7.07 - H2PO4- 3.100e-07 2.935e-07 -6.509 -6.532 -0.024 33.54 - CaHPO4 2.458e-07 2.459e-07 -6.609 -6.609 0.000 (0) - MgHPO4 3.545e-08 3.547e-08 -7.450 -7.450 0.000 (0) - CaPO4- 3.085e-08 2.921e-08 -7.511 -7.534 -0.024 (0) - MgPO4- 4.439e-09 4.203e-09 -8.353 -8.376 -0.024 (0) - CaH2PO4+ 3.127e-09 2.961e-09 -8.505 -8.529 -0.024 (0) - MgH2PO4+ 4.248e-10 4.022e-10 -9.372 -9.396 -0.024 (0) - FeHPO4 3.695e-10 3.697e-10 -9.432 -9.432 0.000 (0) - NaHPO4- 2.004e-10 1.897e-10 -9.698 -9.722 -0.024 34.01 - PO4-3 4.141e-11 2.507e-11 -10.383 -10.601 -0.218 -21.92 - KHPO4- 1.912e-11 1.810e-11 -10.719 -10.742 -0.024 39.42 - FeH2PO4+ 1.279e-11 1.211e-11 -10.893 -10.917 -0.024 (0) - H3PO4 5.292e-13 5.295e-13 -12.276 -12.276 0.000 46.38 - FeHPO4+ 6.341e-18 6.002e-18 -17.198 -17.222 -0.024 (0) - FeH2PO4+2 3.252e-18 2.615e-18 -17.488 -17.583 -0.095 (0) + H2PO4- 3.100e-07 2.936e-07 -6.509 -6.532 -0.024 33.54 + CaHPO4 2.459e-07 2.461e-07 -6.609 -6.609 0.000 (0) + MgHPO4 3.547e-08 3.549e-08 -7.450 -7.450 0.000 (0) + CaPO4- 3.086e-08 2.922e-08 -7.511 -7.534 -0.024 (0) + MgPO4- 4.441e-09 4.205e-09 -8.353 -8.376 -0.024 (0) + CaH2PO4+ 3.128e-09 2.962e-09 -8.505 -8.528 -0.024 (0) + MgH2PO4+ 4.249e-10 4.024e-10 -9.372 -9.395 -0.024 (0) + FeHPO4 3.695e-10 3.698e-10 -9.432 -9.432 0.000 (0) + NaHPO4- 2.004e-10 1.898e-10 -9.698 -9.722 -0.024 34.01 + PO4-3 4.139e-11 2.507e-11 -10.383 -10.601 -0.218 -21.92 + KHPO4- 1.912e-11 1.811e-11 -10.719 -10.742 -0.024 39.42 + FeH2PO4+ 1.280e-11 1.212e-11 -10.893 -10.917 -0.024 (0) + H3PO4 5.293e-13 5.296e-13 -12.276 -12.276 0.000 46.38 + FeHPO4+ 6.342e-18 6.003e-18 -17.198 -17.222 -0.024 (0) + FeH2PO4+2 3.252e-18 2.615e-18 -17.488 -17.582 -0.095 (0) S(6) 1.167e-04 - SO4-2 1.081e-04 8.678e-05 -3.966 -4.062 -0.095 13.55 - CaSO4 7.319e-06 7.324e-06 -5.136 -5.135 0.000 6.79 - MgSO4 8.769e-07 8.780e-07 -6.057 -6.056 0.001 -14.49 - AmmHSO4- 2.256e-07 2.137e-07 -6.647 -6.670 -0.023 -20.90 - NaSO4- 1.098e-07 1.040e-07 -6.959 -6.983 -0.024 -22.42 - MnSO4 2.711e-08 2.713e-08 -7.567 -7.567 0.000 30.96 - KSO4- 1.105e-08 1.047e-08 -7.957 -7.980 -0.023 12.38 - FeSO4 9.514e-10 9.520e-10 -9.022 -9.021 0.000 38.92 - Mg(SO4)2-2 4.168e-10 3.369e-10 -9.380 -9.472 -0.092 -2.88 - HSO4- 9.718e-11 9.191e-11 -10.012 -10.037 -0.024 38.91 - CaHSO4+ 6.242e-13 5.904e-13 -12.205 -12.229 -0.024 (0) - FeHSO4+ 9.620e-17 9.099e-17 -16.017 -16.041 -0.024 (0) - FeSO4+ 2.345e-17 2.220e-17 -16.630 -16.654 -0.024 (0) - Fe(SO4)2- 4.189e-20 3.963e-20 -19.378 -19.402 -0.024 (0) - FeHSO4+2 1.148e-24 9.186e-25 -23.940 -24.037 -0.097 (0) + SO4-2 1.081e-04 8.681e-05 -3.966 -4.061 -0.095 13.55 + CaSO4 7.324e-06 7.329e-06 -5.135 -5.135 0.000 6.79 + MgSO4 8.775e-07 8.786e-07 -6.057 -6.056 0.001 -14.49 + AmmHSO4- 2.131e-07 2.019e-07 -6.671 -6.695 -0.023 -20.91 + NaSO4- 1.098e-07 1.040e-07 -6.959 -6.983 -0.024 -22.43 + MnSO4 2.713e-08 2.714e-08 -7.567 -7.566 0.000 30.96 + KSO4- 1.105e-08 1.048e-08 -7.957 -7.980 -0.023 12.38 + FeSO4 9.518e-10 9.524e-10 -9.021 -9.021 0.000 38.92 + Mg(SO4)2-2 4.171e-10 3.373e-10 -9.380 -9.472 -0.092 -2.90 + HSO4- 9.720e-11 9.195e-11 -10.012 -10.036 -0.024 38.91 + CaHSO4+ 6.245e-13 5.908e-13 -12.204 -12.229 -0.024 (0) + FeHSO4+ 9.623e-17 9.103e-17 -16.017 -16.041 -0.024 (0) + FeSO4+ 2.346e-17 2.221e-17 -16.630 -16.653 -0.024 (0) + Fe(SO4)2- 4.193e-20 3.966e-20 -19.378 -19.402 -0.024 (0) + FeHSO4+2 1.148e-24 9.190e-25 -23.940 -24.037 -0.097 (0) Si 2.675e-05 H4SiO4 2.659e-05 2.661e-05 -4.575 -4.575 0.000 53.67 H3SiO4- 1.575e-07 1.490e-07 -6.803 -6.827 -0.024 27.40 - H2SiO4-2 2.928e-13 2.354e-13 -12.533 -12.628 -0.095 (0) - SiF6-2 1.388e-40 1.115e-40 -39.858 -39.953 -0.095 41.24 + H2SiO4-2 2.927e-13 2.354e-13 -12.534 -12.628 -0.095 (0) + SiF6-2 1.389e-40 1.115e-40 -39.857 -39.953 -0.095 41.24 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(283 K, 1 atm) - Amm(g) -7.58 -5.45 2.13 Amm + Amm(g) -7.60 -5.47 2.13 Amm Anhydrite -3.21 -7.33 -4.12 CaSO4 Aragonite -0.52 -8.77 -8.26 CaCO3 Arcanite -12.12 -14.23 -2.11 K2SO4 @@ -15604,7 +15604,7 @@ Si 2.675e-05 Sylvite -10.11 -9.29 0.82 KCl Talc -7.25 15.95 23.20 Mg3Si4O10(OH)2 Thenardite -11.96 -12.19 -0.23 Na2SO4 - Vivianite -6.46 -42.46 -36.00 Fe3(PO4)2:8H2O + Vivianite -6.45 -42.45 -36.00 Fe3(PO4)2:8H2O **For a gas, SI = log10(fugacity). Fugacity = pressure * phi / 1 atm. For ideal gases, phi = 1. @@ -15620,7 +15620,7 @@ Initial solution 59. Elements Molality Moles Alkalinity 1.836e-03 1.836e-03 - Amm 1.049e-04 1.049e-04 + Amm 9.902e-05 9.902e-05 Ca 8.584e-04 8.584e-04 Cl 2.469e-04 2.469e-04 F 3.006e-06 3.006e-06 @@ -15642,13 +15642,13 @@ Initial solution 59. Volume (L) = 1.00027 Viscosity (mPa s) = 1.34283 Activity of water = 1.000 - Ionic strength (mol/kgw) = 3.401e-03 + Ionic strength (mol/kgw) = 3.398e-03 Mass of water (kg) = 1.000e+00 Total carbon (mol/kg) = 2.058e-03 Total CO2 (mol/kg) = 2.058e-03 Temperature (°C) = 9.10 - Electrical balance (eq) = -2.364e-04 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -5.14 + Electrical balance (eq) = -2.423e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -5.28 Iterations = 10 (593 overall) Total H = 1.110145e+02 Total O = 5.551302e+01 @@ -15661,118 +15661,118 @@ Initial solution 59. OH- 6.469e-08 6.076e-08 -7.189 -7.216 -0.027 -5.07 H+ 4.729e-08 4.467e-08 -7.325 -7.350 -0.025 0.00 H2O 5.551e+01 9.999e-01 1.744 -0.000 0.000 18.02 -Amm 1.049e-04 - AmmH+ 1.044e-04 9.794e-05 -3.981 -4.009 -0.028 17.00 - Amm 3.803e-07 3.806e-07 -6.420 -6.420 0.000 23.43 - AmmHSO4- 1.167e-07 1.099e-07 -6.933 -6.959 -0.026 -21.17 +Amm 9.902e-05 + AmmH+ 9.855e-05 9.247e-05 -4.006 -4.034 -0.028 17.00 + Amm 3.590e-07 3.593e-07 -6.445 -6.445 0.000 23.43 + AmmHSO4- 1.102e-07 1.038e-07 -6.958 -6.984 -0.026 -21.17 C(4) 2.058e-03 HCO3- 1.823e-03 1.716e-03 -2.739 -2.765 -0.026 22.74 CO2 2.273e-04 2.274e-04 -3.643 -3.643 0.000 33.61 CaHCO3+ 2.214e-06 2.085e-06 -5.655 -5.681 -0.026 121.86 CO3-2 1.550e-06 1.217e-06 -5.810 -5.915 -0.105 -6.37 - MgHCO3+ 1.343e-06 1.263e-06 -5.872 -5.899 -0.027 4.87 + MgHCO3+ 1.344e-06 1.263e-06 -5.872 -5.899 -0.027 4.87 CaCO3 1.091e-06 1.092e-06 -5.962 -5.962 0.000 -14.66 - MnHCO3+ 6.862e-07 6.456e-07 -6.164 -6.190 -0.026 (0) + MnHCO3+ 6.862e-07 6.457e-07 -6.164 -6.190 -0.026 (0) MnCO3 4.077e-07 4.080e-07 -6.390 -6.389 0.000 (0) NaHCO3 1.727e-07 1.730e-07 -6.763 -6.762 0.001 31.86 FeHCO3+ 1.336e-07 1.256e-07 -6.874 -6.901 -0.027 (0) - MgCO3 5.964e-08 5.969e-08 -7.224 -7.224 0.000 -17.07 - FeCO3 2.134e-08 2.136e-08 -7.671 -7.670 0.000 (0) + MgCO3 5.965e-08 5.969e-08 -7.224 -7.224 0.000 -17.07 + FeCO3 2.135e-08 2.136e-08 -7.671 -7.670 0.000 (0) KHCO3 6.210e-09 6.211e-09 -8.207 -8.207 0.000 40.91 - (CO2)2 5.332e-10 5.337e-10 -9.273 -9.273 0.000 67.22 + (CO2)2 5.333e-10 5.337e-10 -9.273 -9.273 0.000 67.22 Ca 8.584e-04 - Ca+2 8.412e-04 6.600e-04 -3.075 -3.180 -0.105 -18.39 - CaSO4 1.368e-05 1.369e-05 -4.864 -4.864 0.000 6.73 + Ca+2 8.412e-04 6.601e-04 -3.075 -3.180 -0.105 -18.39 + CaSO4 1.368e-05 1.370e-05 -4.864 -4.863 0.000 6.73 CaHCO3+ 2.214e-06 2.085e-06 -5.655 -5.681 -0.026 121.86 CaCO3 1.091e-06 1.092e-06 -5.962 -5.962 0.000 -14.66 - CaHPO4 1.891e-07 1.893e-07 -6.723 -6.723 0.000 (0) - CaPO4- 7.761e-09 7.305e-09 -8.110 -8.136 -0.026 (0) - CaH2PO4+ 7.348e-09 6.916e-09 -8.134 -8.160 -0.026 (0) + CaHPO4 1.892e-07 1.893e-07 -6.723 -6.723 0.000 (0) + CaPO4- 7.762e-09 7.306e-09 -8.110 -8.136 -0.026 (0) + CaH2PO4+ 7.349e-09 6.917e-09 -8.134 -8.160 -0.026 (0) CaOH+ 2.609e-09 2.452e-09 -8.584 -8.610 -0.027 (0) - CaHSO4+ 3.513e-12 3.302e-12 -11.454 -11.481 -0.027 (0) + CaHSO4+ 3.514e-12 3.303e-12 -11.454 -11.481 -0.027 (0) Cl 2.469e-04 Cl- 2.469e-04 2.320e-04 -3.608 -3.635 -0.027 17.33 MnCl+ 4.240e-09 3.989e-09 -8.373 -8.399 -0.026 -8.53 - FeCl+ 2.493e-10 2.343e-10 -9.603 -9.630 -0.027 (0) - HCl 3.926e-12 3.940e-12 -11.406 -11.405 0.001 (0) - MnCl2 4.036e-13 4.039e-13 -12.394 -12.394 0.000 111.06 + FeCl+ 2.493e-10 2.344e-10 -9.603 -9.630 -0.027 (0) + HCl 3.927e-12 3.940e-12 -11.406 -11.405 0.001 (0) + MnCl2 4.036e-13 4.040e-13 -12.394 -12.394 0.000 111.06 MnCl3- 2.743e-17 2.581e-17 -16.562 -16.588 -0.026 43.91 FeCl+2 1.462e-18 1.145e-18 -17.835 -17.941 -0.106 (0) FeCl2+ 2.148e-21 2.021e-21 -20.668 -20.694 -0.026 (0) - FeCl3 4.684e-26 4.688e-26 -25.329 -25.329 0.000 (0) + FeCl3 4.685e-26 4.689e-26 -25.329 -25.329 0.000 (0) F 3.006e-06 F- 2.996e-06 2.814e-06 -5.523 -5.551 -0.027 -1.70 - MgF+ 9.572e-09 9.001e-09 -8.019 -8.046 -0.027 -10.61 + MgF+ 9.573e-09 9.002e-09 -8.019 -8.046 -0.027 -10.61 NaF 3.018e-10 3.020e-10 -9.520 -9.520 0.000 6.50 HF 1.429e-10 1.430e-10 -9.845 -9.845 0.000 11.57 - MnF+ 8.735e-11 8.219e-11 -10.059 -10.085 -0.026 (0) + MnF+ 8.736e-11 8.220e-11 -10.059 -10.085 -0.026 (0) FeF+ 2.191e-11 2.060e-11 -10.659 -10.686 -0.027 (0) HF2- 1.405e-15 1.321e-15 -14.852 -14.879 -0.027 21.02 - FeF+2 1.226e-15 9.607e-16 -14.911 -15.017 -0.106 (0) - FeF2+ 9.369e-17 8.815e-17 -16.028 -16.055 -0.026 (0) - FeF3 3.711e-19 3.714e-19 -18.431 -18.430 0.000 (0) + FeF+2 1.226e-15 9.608e-16 -14.911 -15.017 -0.106 (0) + FeF2+ 9.370e-17 8.816e-17 -16.028 -16.055 -0.026 (0) + FeF3 3.711e-19 3.714e-19 -18.430 -18.430 0.000 (0) SiF6-2 5.014e-37 3.929e-37 -36.300 -36.406 -0.106 41.14 Fe(2) 1.102e-06 Fe+2 9.301e-07 7.319e-07 -6.031 -6.136 -0.104 -23.34 FeHCO3+ 1.336e-07 1.256e-07 -6.874 -6.901 -0.027 (0) - FeCO3 2.134e-08 2.136e-08 -7.671 -7.670 0.000 (0) + FeCO3 2.135e-08 2.136e-08 -7.671 -7.670 0.000 (0) FeSO4 1.266e-08 1.267e-08 -7.898 -7.897 0.000 40.47 FeHPO4 2.084e-09 2.086e-09 -8.681 -8.681 0.000 (0) FeOH+ 1.570e-09 1.477e-09 -8.804 -8.831 -0.026 (0) - FeCl+ 2.493e-10 2.343e-10 -9.603 -9.630 -0.027 (0) + FeCl+ 2.493e-10 2.344e-10 -9.603 -9.630 -0.027 (0) FeH2PO4+ 2.205e-10 2.076e-10 -9.657 -9.683 -0.026 (0) FeF+ 2.191e-11 2.060e-11 -10.659 -10.686 -0.027 (0) Fe(OH)2 6.525e-14 6.530e-14 -13.185 -13.185 0.000 (0) FeHSO4+ 3.896e-15 3.662e-15 -14.409 -14.436 -0.027 (0) - Fe(OH)3- 4.894e-17 4.605e-17 -16.310 -16.337 -0.026 (0) + Fe(OH)3- 4.895e-17 4.605e-17 -16.310 -16.337 -0.026 (0) Fe(3) 1.446e-07 - Fe(OH)3 8.134e-08 8.140e-08 -7.090 -7.089 0.000 (0) - Fe(OH)2+ 6.236e-08 5.869e-08 -7.205 -7.231 -0.026 (0) - Fe(OH)4- 8.989e-10 8.461e-10 -9.046 -9.073 -0.026 (0) + Fe(OH)3 8.134e-08 8.141e-08 -7.090 -7.089 0.000 (0) + Fe(OH)2+ 6.236e-08 5.870e-08 -7.205 -7.231 -0.026 (0) + Fe(OH)4- 8.990e-10 8.462e-10 -9.046 -9.073 -0.026 (0) FeOH+2 1.911e-11 1.497e-11 -10.719 -10.825 -0.106 (0) - FeF+2 1.226e-15 9.607e-16 -14.911 -15.017 -0.106 (0) - Fe+3 4.651e-16 2.784e-16 -15.332 -15.555 -0.223 (0) + FeF+2 1.226e-15 9.608e-16 -14.911 -15.017 -0.106 (0) + Fe+3 4.651e-16 2.785e-16 -15.332 -15.555 -0.223 (0) FeSO4+ 2.961e-16 2.786e-16 -15.529 -15.555 -0.026 (0) - FeF2+ 9.369e-17 8.815e-17 -16.028 -16.055 -0.026 (0) + FeF2+ 9.370e-17 8.816e-17 -16.028 -16.055 -0.026 (0) FeH2PO4+2 5.403e-17 4.241e-17 -16.267 -16.373 -0.105 (0) FeHPO4+ 3.298e-17 3.103e-17 -16.482 -16.508 -0.026 (0) FeCl+2 1.462e-18 1.145e-18 -17.835 -17.941 -0.106 (0) - Fe(SO4)2- 8.034e-19 7.552e-19 -18.095 -18.122 -0.027 (0) - FeF3 3.711e-19 3.714e-19 -18.431 -18.430 0.000 (0) - Fe2(OH)2+4 3.253e-20 1.208e-20 -19.488 -19.918 -0.430 (0) + Fe(SO4)2- 8.036e-19 7.554e-19 -18.095 -18.122 -0.027 (0) + FeF3 3.711e-19 3.714e-19 -18.430 -18.430 0.000 (0) + Fe2(OH)2+4 3.252e-20 1.208e-20 -19.488 -19.918 -0.430 (0) FeCl2+ 2.148e-21 2.021e-21 -20.668 -20.694 -0.026 (0) - FeHSO4+2 4.483e-23 3.499e-23 -22.348 -22.456 -0.108 (0) - Fe3(OH)4+5 3.280e-24 6.976e-25 -23.484 -24.156 -0.672 (0) - FeCl3 4.684e-26 4.688e-26 -25.329 -25.329 0.000 (0) + FeHSO4+2 4.483e-23 3.500e-23 -22.348 -22.456 -0.108 (0) + Fe3(OH)4+5 3.279e-24 6.978e-25 -23.484 -24.156 -0.672 (0) + FeCl3 4.685e-26 4.689e-26 -25.329 -25.329 0.000 (0) H(0) 3.337e-26 H2 1.668e-26 1.670e-26 -25.778 -25.777 0.000 28.63 K 1.136e-05 K+ 1.133e-05 1.064e-05 -4.946 -4.973 -0.027 8.37 KSO4- 2.189e-08 2.064e-08 -7.660 -7.685 -0.026 12.23 KHCO3 6.210e-09 6.211e-09 -8.207 -8.207 0.000 40.91 - KHPO4- 1.578e-11 1.485e-11 -10.802 -10.828 -0.026 39.53 + KHPO4- 1.578e-11 1.486e-11 -10.802 -10.828 -0.026 39.53 Mg 8.639e-05 Mg+2 8.345e-05 6.563e-05 -4.079 -4.183 -0.104 -21.13 - MgSO4 1.503e-06 1.506e-06 -5.823 -5.822 0.001 -15.01 - MgHCO3+ 1.343e-06 1.263e-06 -5.872 -5.899 -0.027 4.87 - MgCO3 5.964e-08 5.969e-08 -7.224 -7.224 0.000 -17.07 + MgSO4 1.504e-06 1.506e-06 -5.823 -5.822 0.001 -15.01 + MgHCO3+ 1.344e-06 1.263e-06 -5.872 -5.899 -0.027 4.87 + MgCO3 5.965e-08 5.969e-08 -7.224 -7.224 0.000 -17.07 MgHPO4 2.543e-08 2.545e-08 -7.595 -7.594 0.000 (0) - MgF+ 9.572e-09 9.001e-09 -8.019 -8.046 -0.027 -10.61 + MgF+ 9.573e-09 9.002e-09 -8.019 -8.046 -0.027 -10.61 MgOH+ 1.242e-09 1.171e-09 -8.906 -8.932 -0.026 (0) - Mg(SO4)2-2 1.136e-09 8.979e-10 -8.945 -9.047 -0.102 -1.93 - MgPO4- 1.041e-09 9.798e-10 -8.983 -9.009 -0.026 (0) - MgH2PO4+ 9.304e-10 8.758e-10 -9.031 -9.058 -0.026 (0) + Mg(SO4)2-2 1.136e-09 8.982e-10 -8.944 -9.047 -0.102 -1.94 + MgPO4- 1.041e-09 9.799e-10 -8.983 -9.009 -0.026 (0) + MgH2PO4+ 9.305e-10 8.759e-10 -9.031 -9.058 -0.026 (0) Mn(2) 6.536e-06 - Mn+2 5.365e-06 4.221e-06 -5.270 -5.375 -0.104 -20.98 - MnHCO3+ 6.862e-07 6.456e-07 -6.164 -6.190 -0.026 (0) + Mn+2 5.365e-06 4.222e-06 -5.270 -5.375 -0.104 -20.98 + MnHCO3+ 6.862e-07 6.457e-07 -6.164 -6.190 -0.026 (0) MnCO3 4.077e-07 4.080e-07 -6.390 -6.389 0.000 (0) - MnSO4 7.204e-08 7.210e-08 -7.142 -7.142 0.000 31.62 + MnSO4 7.206e-08 7.211e-08 -7.142 -7.142 0.000 31.62 MnCl+ 4.240e-09 3.989e-09 -8.373 -8.399 -0.026 -8.53 - MnOH+ 6.566e-10 6.178e-10 -9.183 -9.209 -0.026 (0) - MnF+ 8.735e-11 8.219e-11 -10.059 -10.085 -0.026 (0) - MnCl2 4.036e-13 4.039e-13 -12.394 -12.394 0.000 111.06 + MnOH+ 6.567e-10 6.178e-10 -9.183 -9.209 -0.026 (0) + MnF+ 8.736e-11 8.220e-11 -10.059 -10.085 -0.026 (0) + MnCl2 4.036e-13 4.040e-13 -12.394 -12.394 0.000 111.06 MnCl3- 2.743e-17 2.581e-17 -16.562 -16.588 -0.026 43.91 - Mn(OH)3- 7.977e-19 7.505e-19 -18.098 -18.125 -0.026 (0) + Mn(OH)3- 7.978e-19 7.506e-19 -18.098 -18.125 -0.026 (0) Mn(3) 1.875e-28 Mn+3 1.875e-28 1.122e-28 -27.727 -27.950 -0.223 (0) Na 1.988e-04 @@ -15780,54 +15780,54 @@ Na 1.988e-04 NaSO4- 3.596e-07 3.385e-07 -6.444 -6.470 -0.026 -22.11 NaHCO3 1.727e-07 1.730e-07 -6.763 -6.762 0.001 31.86 NaF 3.018e-10 3.020e-10 -9.520 -9.520 0.000 6.50 - NaHPO4- 2.766e-10 2.603e-10 -9.558 -9.585 -0.026 34.08 + NaHPO4- 2.766e-10 2.603e-10 -9.558 -9.584 -0.026 34.08 NaOH 1.132e-21 1.133e-21 -20.946 -20.946 0.000 (0) O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -46.246 -46.246 0.000 28.84 P 1.749e-06 - HPO4-2 9.135e-07 7.158e-07 -6.039 -6.145 -0.106 7.10 - H2PO4- 6.012e-07 5.658e-07 -6.221 -6.247 -0.026 33.56 - CaHPO4 1.891e-07 1.893e-07 -6.723 -6.723 0.000 (0) + HPO4-2 9.135e-07 7.159e-07 -6.039 -6.145 -0.106 7.10 + H2PO4- 6.012e-07 5.659e-07 -6.221 -6.247 -0.026 33.56 + CaHPO4 1.892e-07 1.893e-07 -6.723 -6.723 0.000 (0) MgHPO4 2.543e-08 2.545e-08 -7.595 -7.594 0.000 (0) - CaPO4- 7.761e-09 7.305e-09 -8.110 -8.136 -0.026 (0) - CaH2PO4+ 7.348e-09 6.916e-09 -8.134 -8.160 -0.026 (0) + CaPO4- 7.762e-09 7.306e-09 -8.110 -8.136 -0.026 (0) + CaH2PO4+ 7.349e-09 6.917e-09 -8.134 -8.160 -0.026 (0) FeHPO4 2.084e-09 2.086e-09 -8.681 -8.681 0.000 (0) - MgPO4- 1.041e-09 9.798e-10 -8.983 -9.009 -0.026 (0) - MgH2PO4+ 9.304e-10 8.758e-10 -9.031 -9.058 -0.026 (0) - NaHPO4- 2.766e-10 2.603e-10 -9.558 -9.585 -0.026 34.08 + MgPO4- 1.041e-09 9.799e-10 -8.983 -9.009 -0.026 (0) + MgH2PO4+ 9.305e-10 8.759e-10 -9.031 -9.058 -0.026 (0) + NaHPO4- 2.766e-10 2.603e-10 -9.558 -9.584 -0.026 34.08 FeH2PO4+ 2.205e-10 2.076e-10 -9.657 -9.683 -0.026 (0) - KHPO4- 1.578e-11 1.485e-11 -10.802 -10.828 -0.026 39.53 - PO4-3 9.028e-12 5.165e-12 -11.044 -11.287 -0.243 -21.81 + KHPO4- 1.578e-11 1.486e-11 -10.802 -10.828 -0.026 39.53 + PO4-3 9.026e-12 5.165e-12 -11.045 -11.287 -0.242 -21.81 H3PO4 3.044e-12 3.046e-12 -11.517 -11.516 0.000 46.30 FeH2PO4+2 5.403e-17 4.241e-17 -16.267 -16.373 -0.105 (0) FeHPO4+ 3.298e-17 3.103e-17 -16.482 -16.508 -0.026 (0) S(6) 1.847e-04 SO4-2 1.689e-04 1.323e-04 -3.772 -3.878 -0.106 13.53 - CaSO4 1.368e-05 1.369e-05 -4.864 -4.864 0.000 6.73 - MgSO4 1.503e-06 1.506e-06 -5.823 -5.822 0.001 -15.01 + CaSO4 1.368e-05 1.370e-05 -4.864 -4.863 0.000 6.73 + MgSO4 1.504e-06 1.506e-06 -5.823 -5.822 0.001 -15.01 NaSO4- 3.596e-07 3.385e-07 -6.444 -6.470 -0.026 -22.11 - AmmHSO4- 1.167e-07 1.099e-07 -6.933 -6.959 -0.026 -21.17 - MnSO4 7.204e-08 7.210e-08 -7.142 -7.142 0.000 31.62 + AmmHSO4- 1.102e-07 1.038e-07 -6.958 -6.984 -0.026 -21.17 + MnSO4 7.206e-08 7.211e-08 -7.142 -7.142 0.000 31.62 KSO4- 2.189e-08 2.064e-08 -7.660 -7.685 -0.026 12.23 FeSO4 1.266e-08 1.267e-08 -7.898 -7.897 0.000 40.47 - Mg(SO4)2-2 1.136e-09 8.979e-10 -8.945 -9.047 -0.102 -1.93 - HSO4- 4.427e-10 4.161e-10 -9.354 -9.381 -0.027 38.80 - CaHSO4+ 3.513e-12 3.302e-12 -11.454 -11.481 -0.027 (0) + Mg(SO4)2-2 1.136e-09 8.982e-10 -8.944 -9.047 -0.102 -1.94 + HSO4- 4.428e-10 4.162e-10 -9.354 -9.381 -0.027 38.80 + CaHSO4+ 3.514e-12 3.303e-12 -11.454 -11.481 -0.027 (0) FeHSO4+ 3.896e-15 3.662e-15 -14.409 -14.436 -0.027 (0) FeSO4+ 2.961e-16 2.786e-16 -15.529 -15.555 -0.026 (0) - Fe(SO4)2- 8.034e-19 7.552e-19 -18.095 -18.122 -0.027 (0) - FeHSO4+2 4.483e-23 3.499e-23 -22.348 -22.456 -0.108 (0) + Fe(SO4)2- 8.036e-19 7.554e-19 -18.095 -18.122 -0.027 (0) + FeHSO4+2 4.483e-23 3.500e-23 -22.348 -22.456 -0.108 (0) Si 2.800e-05 H4SiO4 2.795e-05 2.797e-05 -4.554 -4.553 0.000 53.79 - H3SiO4- 5.310e-08 4.990e-08 -7.275 -7.302 -0.027 27.35 - H2SiO4-2 3.100e-14 2.433e-14 -13.509 -13.614 -0.105 (0) + H3SiO4- 5.309e-08 4.990e-08 -7.275 -7.302 -0.027 27.35 + H2SiO4-2 3.099e-14 2.433e-14 -13.509 -13.614 -0.105 (0) SiF6-2 5.014e-37 3.929e-37 -36.300 -36.406 -0.106 41.14 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(282 K, 1 atm) - Amm(g) -8.57 -6.42 2.15 Amm + Amm(g) -8.59 -6.44 2.15 Amm Anhydrite -2.95 -7.06 -4.11 CaSO4 Aragonite -0.84 -9.10 -8.25 CaCO3 Arcanite -11.70 -13.82 -2.13 K2SO4 @@ -15881,7 +15881,7 @@ Initial solution 60. Elements Molality Moles Alkalinity 8.304e-03 8.304e-03 - Amm 5.125e-05 5.125e-05 + Amm 4.839e-05 4.839e-05 Ca 5.372e-03 5.372e-03 Cl 1.193e-02 1.193e-02 F 1.534e-06 1.534e-06 @@ -15898,7 +15898,7 @@ Initial solution 60. pH = 7.110 pe = 4.000 - Specific Conductance (µS/cm, 10°C) = 1434 + Specific Conductance (µS/cm, 10°C) = 1433 Density (g/cm³) = 1.00083 Volume (L) = 1.00059 Viscosity (mPa s) = 1.33648 @@ -15908,10 +15908,10 @@ Initial solution 60. Total carbon (mol/kg) = 9.880e-03 Total CO2 (mol/kg) = 9.880e-03 Temperature (°C) = 9.50 - Electrical balance (eq) = -6.192e-04 - Percent error, 100*(Cat-|An|)/(Cat+|An|) = -1.55 + Electrical balance (eq) = -6.221e-04 + Percent error, 100*(Cat-|An|)/(Cat+|An|) = -1.56 Iterations = 9 (602 overall) - Total H = 1.110210e+02 + Total H = 1.110209e+02 Total O = 5.553492e+01 ----------------------------Distribution of species---------------------------- @@ -15922,10 +15922,10 @@ Initial solution 60. H+ 8.802e-08 7.762e-08 -7.055 -7.110 -0.055 0.00 OH- 4.236e-08 3.622e-08 -7.373 -7.441 -0.068 -4.92 H2O 5.551e+01 9.994e-01 1.744 -0.000 0.000 18.02 -Amm 5.125e-05 - AmmH+ 5.113e-05 4.341e-05 -4.291 -4.362 -0.071 17.16 - Amm 9.957e-08 1.002e-07 -7.002 -6.999 0.003 23.46 - AmmHSO4- 1.977e-08 1.714e-08 -7.704 -7.766 -0.062 -13.21 +Amm 4.839e-05 + AmmH+ 4.827e-05 4.098e-05 -4.316 -4.387 -0.071 17.16 + Amm 9.401e-08 9.458e-08 -7.027 -7.024 0.003 23.46 + AmmHSO4- 1.867e-08 1.618e-08 -7.729 -7.791 -0.062 -13.21 C(4) 9.880e-03 HCO3- 8.131e-03 7.039e-03 -2.090 -2.152 -0.063 22.91 CO2 1.601e-03 1.607e-03 -2.796 -2.794 0.002 33.63 @@ -15946,14 +15946,14 @@ Ca 5.372e-03 CaHCO3+ 4.522e-05 3.928e-05 -4.345 -4.406 -0.061 121.94 CaSO4 2.141e-05 2.154e-05 -4.669 -4.667 0.003 6.76 CaCO3 1.170e-05 1.177e-05 -4.932 -4.929 0.003 -14.66 - CaHPO4 7.309e-07 7.353e-07 -6.136 -6.134 0.003 (0) + CaHPO4 7.309e-07 7.354e-07 -6.136 -6.133 0.003 (0) CaH2PO4+ 5.382e-08 4.659e-08 -7.269 -7.332 -0.063 (0) CaPO4- 1.902e-08 1.647e-08 -7.721 -7.783 -0.063 (0) CaOH+ 7.384e-09 6.352e-09 -8.132 -8.197 -0.065 (0) CaHSO4+ 1.054e-11 9.066e-12 -10.977 -11.043 -0.065 (0) Cl 1.193e-02 Cl- 1.193e-02 1.022e-02 -1.923 -1.991 -0.067 17.44 - MnCl+ 8.830e-07 7.626e-07 -6.054 -6.118 -0.064 -8.28 + MnCl+ 8.831e-07 7.626e-07 -6.054 -6.118 -0.064 -8.28 FeCl+ 1.488e-08 1.280e-08 -7.827 -7.893 -0.065 (0) MnCl2 3.382e-09 3.402e-09 -8.471 -8.468 0.003 110.25 HCl 2.933e-10 3.009e-10 -9.533 -9.522 0.011 (0) @@ -15972,7 +15972,7 @@ F 1.534e-06 HF2- 5.567e-16 4.789e-16 -15.254 -15.320 -0.065 21.15 FeF2+ 2.708e-17 2.339e-17 -16.567 -16.631 -0.064 (0) FeF3 4.454e-20 4.481e-20 -19.351 -19.349 0.003 (0) - SiF6-2 9.963e-38 5.541e-38 -37.002 -37.256 -0.255 41.54 + SiF6-2 9.963e-38 5.542e-38 -37.002 -37.256 -0.255 41.54 Fe(2) 2.424e-06 Fe+2 1.594e-06 9.076e-07 -5.798 -6.042 -0.245 -23.05 FeHCO3+ 7.426e-07 6.388e-07 -6.129 -6.195 -0.065 (0) @@ -15984,7 +15984,7 @@ Fe(2) 2.424e-06 FeH2PO4+ 4.408e-10 3.816e-10 -9.356 -9.418 -0.063 (0) FeF+ 1.348e-11 1.160e-11 -10.870 -10.936 -0.065 (0) Fe(OH)2 2.861e-14 2.879e-14 -13.543 -13.541 0.003 (0) - FeHSO4+ 3.217e-15 2.767e-15 -14.493 -14.558 -0.065 (0) + FeHSO4+ 3.217e-15 2.768e-15 -14.493 -14.558 -0.065 (0) Fe(OH)3- 1.358e-17 1.173e-17 -16.867 -16.931 -0.064 (0) Fe(3) 5.075e-08 Fe(OH)2+ 2.976e-08 2.576e-08 -7.526 -7.589 -0.063 (0) @@ -16000,11 +16000,11 @@ Fe(3) 5.075e-08 FeF2+ 2.708e-17 2.339e-17 -16.567 -16.631 -0.064 (0) FeCl2+ 5.773e-18 4.986e-18 -17.239 -17.302 -0.064 (0) Fe(SO4)2- 1.368e-19 1.176e-19 -18.864 -18.929 -0.065 (0) - Fe2(OH)2+4 7.421e-20 6.674e-21 -19.130 -20.176 -1.046 (0) + Fe2(OH)2+4 7.421e-20 6.675e-21 -19.130 -20.176 -1.046 (0) FeF3 4.454e-20 4.481e-20 -19.351 -19.349 0.003 (0) FeCl3 5.065e-21 5.096e-21 -20.295 -20.293 0.003 (0) FeHSO4+2 4.949e-23 2.710e-23 -22.305 -22.567 -0.262 (0) - Fe3(OH)4+5 6.998e-24 1.624e-25 -23.155 -24.789 -1.634 (0) + Fe3(OH)4+5 6.997e-24 1.624e-25 -23.155 -24.789 -1.634 (0) H(0) 9.980e-26 H2 4.990e-26 5.020e-26 -25.302 -25.299 0.003 28.63 K 4.584e-05 @@ -16022,12 +16022,12 @@ Mg 8.773e-04 MgH2PO4+ 1.089e-08 9.424e-09 -7.963 -8.026 -0.063 (0) MgOH+ 5.789e-09 5.043e-09 -8.237 -8.297 -0.060 (0) MgPO4- 4.076e-09 3.529e-09 -8.390 -8.452 -0.063 (0) - Mg(SO4)2-2 1.344e-09 7.845e-10 -8.872 -9.105 -0.234 8.76 + Mg(SO4)2-2 1.344e-09 7.845e-10 -8.871 -9.105 -0.234 8.76 Mn(2) 5.067e-05 Mn+2 3.217e-05 1.832e-05 -4.493 -4.737 -0.245 -19.72 MnHCO3+ 1.331e-05 1.149e-05 -4.876 -4.940 -0.064 (0) MnCO3 4.203e-06 4.228e-06 -5.376 -5.374 0.003 (0) - MnCl+ 8.830e-07 7.626e-07 -6.054 -6.118 -0.064 -8.28 + MnCl+ 8.831e-07 7.626e-07 -6.054 -6.118 -0.064 -8.28 MnSO4 1.092e-07 1.098e-07 -6.962 -6.959 0.003 31.32 MnCl2 3.382e-09 3.402e-09 -8.471 -8.468 0.003 110.25 MnOH+ 1.851e-09 1.599e-09 -8.733 -8.796 -0.064 (0) @@ -16039,7 +16039,7 @@ Mn(3) 1.611e-27 Na 7.143e-03 Na+ 7.115e-03 6.139e-03 -2.148 -2.212 -0.064 -2.33 NaHCO3 2.337e-05 2.365e-05 -4.631 -4.626 0.005 31.86 - NaSO4- 4.503e-06 3.900e-06 -5.346 -5.409 -0.062 -15.05 + NaSO4- 4.503e-06 3.901e-06 -5.346 -5.409 -0.062 -15.05 NaHPO4- 8.466e-09 7.329e-09 -8.072 -8.135 -0.063 35.40 NaF 4.488e-09 4.515e-09 -8.348 -8.345 0.003 6.52 NaOH 2.210e-20 2.224e-20 -19.656 -19.653 0.003 (0) @@ -16047,8 +16047,8 @@ O(0) 0.000e+00 O2 0.000e+00 0.000e+00 -47.061 -47.058 0.003 28.89 P 3.057e-06 HPO4-2 1.101e-06 6.123e-07 -5.958 -6.213 -0.255 7.44 - H2PO4- 9.691e-07 8.389e-07 -6.014 -6.076 -0.063 33.66 - CaHPO4 7.309e-07 7.353e-07 -6.136 -6.134 0.003 (0) + H2PO4- 9.691e-07 8.390e-07 -6.014 -6.076 -0.063 33.66 + CaHPO4 7.309e-07 7.354e-07 -6.136 -6.133 0.003 (0) MgHPO4 1.570e-07 1.579e-07 -6.804 -6.802 0.003 (0) CaH2PO4+ 5.382e-08 4.659e-08 -7.269 -7.332 -0.063 (0) CaPO4- 1.902e-08 1.647e-08 -7.721 -7.783 -0.063 (0) @@ -16065,16 +16065,16 @@ P 3.057e-06 S(6) 1.129e-04 SO4-2 8.302e-05 4.606e-05 -4.081 -4.337 -0.256 16.91 CaSO4 2.141e-05 2.154e-05 -4.669 -4.667 0.003 6.76 - NaSO4- 4.503e-06 3.900e-06 -5.346 -5.409 -0.062 -15.05 + NaSO4- 4.503e-06 3.901e-06 -5.346 -5.409 -0.062 -15.05 MgSO4 3.766e-06 3.811e-06 -5.424 -5.419 0.005 -14.78 MnSO4 1.092e-07 1.098e-07 -6.962 -6.959 0.003 31.32 KSO4- 3.017e-08 2.642e-08 -7.520 -7.578 -0.058 12.35 - AmmHSO4- 1.977e-08 1.714e-08 -7.704 -7.766 -0.062 -13.21 + AmmHSO4- 1.867e-08 1.618e-08 -7.729 -7.791 -0.062 -13.21 FeSO4 5.480e-09 5.513e-09 -8.261 -8.259 0.003 39.78 - Mg(SO4)2-2 1.344e-09 7.845e-10 -8.872 -9.105 -0.234 8.76 + Mg(SO4)2-2 1.344e-09 7.845e-10 -8.871 -9.105 -0.234 8.76 HSO4- 2.948e-10 2.536e-10 -9.530 -9.596 -0.065 38.94 CaHSO4+ 1.054e-11 9.066e-12 -10.977 -11.043 -0.065 (0) - FeHSO4+ 3.217e-15 2.767e-15 -14.493 -14.558 -0.065 (0) + FeHSO4+ 3.217e-15 2.768e-15 -14.493 -14.558 -0.065 (0) FeSO4+ 1.441e-16 1.244e-16 -15.841 -15.905 -0.064 (0) Fe(SO4)2- 1.368e-19 1.176e-19 -18.864 -18.929 -0.065 (0) FeHSO4+2 4.949e-23 2.710e-23 -22.305 -22.567 -0.262 (0) @@ -16082,13 +16082,13 @@ Si 5.100e-05 H4SiO4 5.094e-05 5.125e-05 -4.293 -4.290 0.003 53.73 H3SiO4- 6.238e-08 5.352e-08 -7.205 -7.271 -0.066 27.46 H2SiO4-2 2.759e-14 1.549e-14 -13.559 -13.810 -0.251 (0) - SiF6-2 9.963e-38 5.541e-38 -37.002 -37.256 -0.255 41.54 + SiF6-2 9.963e-38 5.542e-38 -37.002 -37.256 -0.255 41.54 ------------------------------Saturation indices------------------------------- Phase SI** log IAP log K(282 K, 1 atm) - Amm(g) -9.14 -7.00 2.14 Amm + Amm(g) -9.16 -7.02 2.14 Amm Anhydrite -2.75 -6.86 -4.12 CaSO4 Aragonite 0.19 -8.06 -8.25 CaCO3 Arcanite -11.03 -13.15 -2.12 K2SO4 diff --git a/mytest/densities_101.sel b/mytest/densities_101.sel index 2b995cd35..f3961012a 100644 --- a/mytest/densities_101.sel +++ b/mytest/densities_101.sel @@ -1,61 +1,61 @@ Mu SC - 0.030220595256 1519.1493846509 - 0.022466236665 1148.9279079112 - 0.032065214722 1786.0955691520 - 0.044035226334 2494.3583631413 - 0.057128941123 3312.6057624446 - 0.053367372783 2945.6514981140 - 0.029813841617 1321.9356509610 - 0.024365475604 1221.2547353194 - 0.033101460475 1819.9598956529 - 0.045188675437 2490.3720389601 - 0.058003254822 3361.8236639471 - 0.029170276152 1438.2152975531 - 0.023782557327 1221.9931089201 - 0.032028228657 1781.0683854381 - 0.044842170394 2577.8825180346 - 0.059190098423 3431.2009026974 - 0.022676344350 1182.1394615961 - 0.030242152200 1670.3088286258 - 0.044409241727 2650.9041618381 - 0.054875616959 3288.6211541030 - 0.001889886109 99.3405891751 - 0.022230979308 1179.2193782108 - 0.018492859673 1081.1124278843 - 0.010633016807 674.4252323488 - 0.038644565046 2383.9886008653 - 0.000345832152 40.2305591341 - 0.000838708457 45.2379448026 - 0.009593748081 520.3742145961 - 0.005266606775 312.3925421761 - 0.003291265489 195.3885334443 - 0.004275335929 262.8784673764 - 0.003528114721 187.8863534610 - 0.001785177627 99.5110972118 + 0.030148970730 1513.1191884603 + 0.022434817323 1146.2410711108 + 0.032023902558 1782.6008883499 + 0.044002306870 2491.6230683927 + 0.057101998093 3310.3932017207 + 0.053340066237 2943.4386715548 + 0.029724348830 1315.0099826717 + 0.024330214881 1218.2982445802 + 0.033059185846 1816.4148937739 + 0.045160309104 2488.0537038719 + 0.057977536854 3359.7100202665 + 0.029096594108 1432.1224626086 + 0.023752050612 1219.3902328074 + 0.031993314293 1778.1074619681 + 0.044816741820 2575.7555900474 + 0.059162427034 3428.9283865231 + 0.022642910643 1179.2621399133 + 0.030199996842 1666.7299887848 + 0.044380449319 2648.4681107474 + 0.054848919186 3286.3681586604 + 0.001889877916 99.3399051820 + 0.022196423208 1176.1976102978 + 0.018466165158 1078.7592014093 + 0.010625346035 673.7168758117 + 0.038624807017 2382.2919255793 + 0.000344401543 40.0696959833 + 0.000838700275 45.2372499085 + 0.009575529235 518.7582570823 + 0.005255532625 311.3869033602 + 0.003287398881 195.0369383113 + 0.004275327753 262.8777151226 + 0.003518949925 187.0784458170 + 0.001777697540 98.8434039453 0.054436484382 2855.1977522213 0.000741108138 38.3041311401 0.002612134295 127.2493344972 0.001730654200 83.8366999135 0.002410234960 123.5021803643 - 0.002326681241 120.2984476722 - 0.021910891508 1111.7455004082 - 0.030189167876 1716.8694860785 - 0.046947329186 2727.1227819579 - 0.052267220979 3164.9008113116 - 0.002646015204 122.8740919408 - 0.000665712894 57.6907432550 + 0.002320533354 119.7656107916 + 0.021908098411 1111.5036440874 + 0.030188512447 1716.8129170189 + 0.046944424527 2726.8786432808 + 0.052254547345 3163.8269628120 + 0.002645452797 122.8279736333 + 0.000659139900 57.0298023081 0.005617762691 272.1025135510 0.001154611121 62.6916237901 - 0.002808313373 137.1305815954 - 0.002498288002 129.2938786869 - 0.002602408866 141.0562973523 - 0.016389271350 875.0818250048 - 0.056196708918 2993.3147573035 - 0.021739917432 1114.5633286924 - 0.027951475827 1544.1653892953 - 0.045341011495 2667.5390666692 + 0.002806690194 136.9932866978 + 0.002482329899 127.9247206118 + 0.002587453511 139.7252169620 + 0.016368123897 873.3746119195 + 0.056182861318 2992.2636187399 + 0.021738781739 1114.4642290468 + 0.027948895610 1543.9413426101 + 0.045339389795 2667.4014594483 0.048540884887 2988.1456371490 - 0.002078991503 102.6760087102 - 0.002698571144 134.0341677762 - 0.003401083781 163.5825052647 - 0.026179878451 1434.0684866083 + 0.002077594526 102.5472243957 + 0.002690275177 133.2802982044 + 0.003398173289 163.3299870262 + 0.026178448003 1433.9517598696