DATABASE C:\Program Files (x86)\USGS\Phreeqc Interactive 3.7.3-15968\database\phreeqc.dat SOLUTION_MASTER_SPECIES #element species alk gfw_formula element_gfw H H+ -1 H 1.008 H(0) H2 0 H H(1) H+ -1 0 E e- 0 0 1.008 O H2O 0 O 16 O(0) O2 0 O O(-2) H2O 0 0 Ca Ca+2 0 Ca 40.08 Mg Mg+2 0 Mg 24.312 Na Na+ 0 Na 22.9898 K K+ 0 K 39.102 Fe Fe+2 0 Fe 55.847 Fe(2) Fe+2 0 Fe Fe(3) Fe+3 -2 Fe Mn Mn+2 0 Mn 54.938 Mn(2) Mn+2 0 Mn Mn(3) Mn+3 0 Mn Al Al+3 0 Al 26.9815 Si H4SiO4 0 SiO2 28.0843 Cl Cl- 0 Cl 35.453 C CO3-2 2 HCO3 12.0111 C(4) CO3-2 2 HCO3 C(-4) CH4 0 CH4 Alkalinity CO3-2 1 Ca0.5(CO3)0.5 50.05 S SO4-2 0 SO4 32.064 S(6) SO4-2 0 SO4 S(-2) HS- 1 S N NO3- 0 N 14.0067 N(5) NO3- 0 NO3 N(3) NO2- 0 NO2 N(0) N2 0 N Amm AmmH+ 0 AmmH 17.031 Br Br- 0 Br 79.904 Naphnapl Naphnapl 0 Naphnapl 128.1732 Meth_naphnapl Meth_naphnapl 0 Meth_naphnapl 142.2 Benznapl Benznapl 0 Benznapl 78.1134 Ethylnapl Ethylnapl 0 Ethylnapl 106.167 Naph Naph 0 Naph 128.1732 Meth_naph Meth_naph 0 Meth_naph 142.2 Benz Benz 0 Benz 78.1134 Ethyl Ethyl 0 Ethyl 106.167 SOLUTION_SPECIES H2O + 0.01e-= H2O-0.01; logk -9.0 H+ = H+ log_k 0 -gamma 9 0 e- = e- log_k 0 H2O = H2O log_k 0.0 Ca+2 = Ca+2 log_k 0 -gamma 5 0.165 Mg+2 = Mg+2 log_k 0 -gamma 5.5 0.2 Na+ = Na+ log_k 0 -gamma 4 0.075 K+ = K+ log_k 0 -gamma 3.5 0.015 Fe+2 = Fe+2 log_k 0 -gamma 6 0 Mn+2 = Mn+2 log_k 0 -gamma 6 0 Al+3 = Al+3 log_k 0 -gamma 9 0 H4SiO4 = H4SiO4 log_k 0 Cl- = Cl- log_k 0 -gamma 3.5 0.015 CO3-2 = CO3-2 log_k 0 -gamma 5.4 0 SO4-2 = SO4-2 log_k 0 -gamma 5 -0.04 NO3- = NO3- log_k 0 -gamma 3 0 AmmH+ = AmmH+ log_k 0 -gamma 2.5 0 Br- = Br- log_k 0 -gamma 3 0 Naph = Naph log_k 0 Meth_naph = Meth_naph log_k 0 Benz = Benz log_k 0 Ethyl = Ethyl log_k 0 Naphnapl = Naphnapl log_k 0 Meth_naphnapl = Meth_naphnapl log_k 0 Benznapl = Benznapl log_k 0 Ethylnapl = Ethylnapl log_k 0 H2O = OH- + H+ log_k -14 delta_h 13.362 kcal -analytic -283.971 -0.05069842 13323 102.24447 -1119669 -gamma 3.5 0 2 H2O = O2 + 4 H+ + 4 e- log_k -86.08 delta_h 134.79 kcal 2 H+ + 2 e- = H2 log_k -3.15 delta_h -1.759 kcal CO3-2 + H+ = HCO3- log_k 10.329 delta_h -3.561 kcal -analytic 107.8871 0.03252849 -5151.79 -38.92561 563713.9 -gamma 5.4 0 CO3-2 + 2 H+ = CO2 + H2O log_k 16.681 delta_h -5.738 kcal -analytic 464.1965 0.09344813 -26986.16 -165.75951 2248628.9 CO3-2 + 10 H+ + 8 e- = CH4 + 3 H2O log_k 41.071 delta_h -61.039 kcal SO4-2 + H+ = HSO4- log_k 1.988; delta_h 3.85 kcal -analytic -56.889 0.006473 2307.9 19.8858 HS- = S-2 + H+ log_k -12.918 delta_h 12.1 kcal -gamma 5 0 SO4-2 + 9 H+ + 8 e- = HS- + 4 H2O -log_k 33.65 -delta_h -60.14 kcal -gamma 3.5 0 HS- + H+ = H2S log_k 6.994; delta_h -5.3 kcal NO3- + 2 H+ + 2 e- = NO2- + H2O log_k 28.57 delta_h -43.76 kcal -gamma 3 0 2 NO3- + 12 H+ + 10 e- = N2 + 6 H2O log_k 207.08 delta_h -312.13 kcal AmmH+ = Amm + H+ log_k -9.252 delta_h 12.48 kcal AmmH+ + SO4-2 = AmmHSO4- log_k 1.11 Ca+2 + H2O = CaOH+ + H+ log_k -12.78 Ca+2 + CO3-2 = CaCO3 log_k 3.224 delta_h 3.545 kcal -analytic -1228.732 -0.29944 35512.75 485.818 Ca+2 + CO3-2 + H+ = CaHCO3+ log_k 11.435 delta_h -0.871 kcal -analytic 1317.0071 0.34546894 -39916.84 -517.70761 563713.9 -gamma 5.4 0 Ca+2 + SO4-2 = CaSO4 log_k 2.3 delta_h 1.650 kcal Mg+2 + H2O = MgOH+ + H+ log_k -11.44 delta_h 15.952 kcal Mg+2 + CO3-2 = MgCO3 log_k 2.98 delta_h 2.713 kcal -analytic 0.991 0.00667 Mg+2 + H+ + CO3-2 = MgHCO3+ log_k 11.399 delta_h -2.771 kcal -analytic 48.6721 0.03252849 -2614.335 -18.00263 563713.9 Mg+2 + SO4-2 = MgSO4 log_k 2.37 delta_h 4.550 kcal Na+ + H2O = NaOH + H+ log_k -14.18 Na+ + CO3-2= NaCO3- log_k 1.27 delta_h 8.91 kcal Na+ + HCO3- = NaHCO3 log_k -0.25 Na+ + SO4-2 = NaSO4- log_k 0.7 delta_h 1.12 kcal K+ + H2O = KOH + H+ log_k -14.46 K+ + SO4-2 = KSO4- log_k 0.85 delta_h 2.25 kcal Fe+2 + H2O = FeOH+ + H+ log_k -9.5 delta_h 13.2 kcal Fe+2 + Cl- = FeCl+ log_k 0.14 Fe+2 + CO3-2 = FeCO3 log_k 4.38 Fe+2 + HCO3- = FeHCO3+ log_k 2 Fe+2 + SO4-2 = FeSO4 log_k 2.25 delta_h 3.23 kcal Fe+2 + HSO4- = FeHSO4+ log_k 1.08 Fe+2 + 2 HS- = Fe(HS)2 log_k 8.95 Fe+2 + 3 HS- = Fe(HS)3- log_k 10.987 Fe+2 = Fe+3 + e- log_k -13.02 delta_h 9.68 kcal -gamma 9 0 Fe+3 + H2O = FeOH+2 + H+ log_k -2.19 delta_h 10.4 kcal Fe+3 + 2 H2O = Fe(OH)2+ + 2 H+ log_k -5.67 delta_h 17.1 kcal Fe+3 + 3 H2O = Fe(OH)3 + 3 H+ log_k -12.56 delta_h 24.8 kcal Fe+3 + 4 H2O = Fe(OH)4- + 4 H+ log_k -21.6 delta_h 31.9 kcal 2 Fe+3 + 2 H2O = Fe2(OH)2+4 + 2 H+ log_k -2.95 delta_h 13.5 kcal 3 Fe+3 + 4 H2O = Fe3(OH)4+5 + 4 H+ log_k -6.3 delta_h 14.3 kcal Fe+3 + Cl- = FeCl+2 log_k 1.48 delta_h 5.6 kcal Fe+3 + 2 Cl- = FeCl2+ log_k 2.13 Fe+3 + 3 Cl- = FeCl3 log_k 1.13 Fe+3 + SO4-2 = FeSO4+ log_k 4.04 delta_h 3.91 kcal Fe+3 + HSO4- = FeHSO4+2 log_k 2.48 Fe+3 + 2 SO4-2 = Fe(SO4)2- log_k 5.38 delta_h 4.6 kcal Al+3 + H2O = AlOH+2 + H+ log_k -5 delta_h 11.49 kcal -analytic -38.253 0 -656.27 14.327 Al+3 + 2 H2O = Al(OH)2+ + 2 H+ log_k -10.1 delta_h 26.9 kcal -analytic 88.5 0 -9391.6 -27.121 Al+3 + 3 H2O = Al(OH)3 + 3 H+ log_k -16.9 delta_h 39.89 kcal -analytic 226.374 0 -18247.8 -73.597 Al+3 + 4 H2O = Al(OH)4- + 4 H+ log_k -22.7 delta_h 42.3 kcal -analytic 51.578 0 -11168.9 -14.865 Al+3 + SO4-2 = AlSO4+ log_k 3.5 delta_h 2.29 kcal Al+3 + 2 SO4-2 = Al(SO4)2- log_k 5 delta_h 3.11 kcal Al+3 + HSO4- = AlHSO4+2 log_k 0.46 H4SiO4 = H3SiO4- + H+ -log_k -9.83 delta_h 6.12 kcal -analytic -302.3724 -0.050698 15669.69 108.18466 -1119669 H4SiO4 = H2SiO4-2 + 2 H+ log_k -23 delta_h 17.6 kcal -analytic -294.0184 -0.07265 11204.49 108.18466 -1119669 PHASES Calcite CaCO3 = CO3-2 + Ca+2 log_k -8.48 delta_h -2.297 kcal -analytical_expression -171.9065 -0.077993 2839.319 71.595 0 0 Dolomite CaMg(CO3)2 = 2CO3-2 + Ca+2 + Mg+2 log_k -17.09 delta_h -9.436 kcal Fe(OH)3(a) Fe(OH)3 + 3H+ = Fe+3 + 3H2O log_k 4.891 FeS(ppt) FeS + H+ = Fe+2 + HS- log_k -3.915 Mackinawite FeS + H+ = Fe+2 + HS- log_k -4.648 Goethite FeOOH + 3H+ = Fe+3 + 2H2O log_k -1 Gypsum CaSO4:2H2O = Ca+2 + 2H2O + SO4-2 log_k -4.58 delta_h -0.109 kcal -analytical_expression 68.2401 0 -3221.51 -25.0627 0 0 Hematite Fe2O3 + 6H+ = 2Fe+3 + 3H2O log_k -4.008 delta_h -30.845 kcal Pyrite FeS2 + 2H+ + 2e- = Fe+2 + 2HS- log_k -18.479 delta_h 11.3 kcal Siderite FeCO3 = CO3-2 + Fe+2 log_k -10.89 delta_h -2.48 kcal CO2(g) CO2 = CO2 log_k -1.468 delta_h -4.776 kcal -analytical_expression 108.3865 0.01985076 -6919.53 -40.45154 669365 0 O2(g) O2 = O2 log_k -2.96 delta_h -1.844 kcal H2(g) H2 = H2 log_k -3.15 delta_h -1.759 kcal N2(g) N2 = N2 log_k -3.26 delta_h -1.358 kcal H2S(g) H2S = H2S log_k -0.997 delta_h -4.57 kcal CH4(g) CH4 = CH4 log_k -2.8 delta_h -3.373 kcal Amm(g) Amm = Amm log_k 1.77 delta_h -8.17 kcal RATES #Mineral dissolution/precipitation ---------------------------------------------- FeS(ppt)_dissolution ---------------------------------------------- -start 30 rate = parm(1)*(1-SR("FeS(ppt)")) 40 moles = rate*TIME 50 Save moles -end #DNAPL dissolution ---------------------------------------------- Naphnapl_dissolution #Naphthalene ---------------------------------------------- -start 10 mNaph = tot("Naph") 11 mNaphnapl = tot("Naphnapl") 12 if (mNaphnapl <= 1e-10) then goto 200 20 mMeth_naphnapl = tot("Meth_naphnapl") 23 mBenznapl = tot("Benznapl") 25 mEthylnapl = tot("Ethynapl") 30 m_napl_tot = mNaphnapl+ mMeth_naphnapl+ mBenznapl+ mEthylnapl 32 if (m_napl_tot <= 1e-10) then goto 200 40 solubNaph = 0.00082440530989838 mol/L 50 msolub_Naph = mNaphnapl/ m_napl_tot*solub_Naph 60 rate = parm(1) * (msolub_Naph - mNaph) 70 moles = rate * time 80 if (moles > m)thenmoles = m 200 Save moles -end ---------------------------------------------- Methnaphnapl_dissolution #1-Methyl-Naphthalene/PAHs ----------------------------------------------- -start 10 mMeth_naphnapl = tot("Meth_naphnapl") 11 if (mMeth_naphnapl <= 1e-10) then goto 200 12 solub_Meth_naph = 0.000207699604225951 13 mMeth_naph = tot("Methnaph") 20 mNaphnapl = tot("Naphnapl") 23 mBenznapl = tot("Benznapl") 25 mEthylnapl = tot("Ethynapl") 30 m_napl_tot = mNaphnapl+ mMeth_naphnapl + mBenznapl + mEthylnapl 32 if (mnapltot <= 1e-10) then goto 200 50 msolub_Meth_naph = mMeth_naphnapl / m_napl_tot * solub_Meth_naph 60 rate = parm(1) * (msolub_Meth_naph - mMeth_naph) 70 moles= rate * time 80 if (moles > m)thenmoles = m 200 Save moles -end ---------------------------------------------- Benznapl_dissolution #Benzene ----------------------------------------------- -start 10 mBenznapl = tot("Benznapl") 11 if (mBenznapl<= 1e-10) then goto 200 12 solubBenz = 0.0227873834706977 13 mBenz = tot("Benz") 20 mNaphnapl = tot("Naphnapl") 23 mMeth_naphnapl = tot("Meth_naphnapl") 25 mEthylnapl=tot("Ethynapl") 30 m_napl_tot = mNaphnapl + mMeth_naphnapl + mBenznapl + mEthylnapl 32 if (m_napl_tot <= 1e-10) then goto 200 50 msolub_Benz= mBenznapl / m_napl_tot * solub_Benz 60 rate= parm(1) * (msolub_Benz - mBenz) 70 moles= rate * time 80 if (moles > m) then moles = m 200 Savemoles -end ---------------------------------------------- Ethylnapl_dissolution #Ethylbenzene/MAHs ----------------------------------------------- -start 10 mEthylnapl = tot("Ethylnapl") 11 if (mEthylnapl<= 1e-10) then goto200 12 solub_Ethyl=0.00151836257970933 13 mEthyl = tot("Ethyl") 20 mNaphnapl = tot("Naphnapl") 21 mMeth_naphnapl = tot("Meth_naphnapl") 24 mBenznapl = tot("Benznapl") 30 m_napl_tot = mNaphnapl+mMeth_naphnapl+ mBenznapl+mEthylnapl 32 if (m_napl_tot <= 1e-10) then goto 200 50 msolub_Ethyl = mEthylnapl/ m_napl_tot * solub_Ethyl 60 rate= parm(1) * (msolub_Ethyl- mEthyl) 70 moles= rate * time 80 if (moles > m) then moles = m 200 Save moles -end #Degradation ------------------------------------------------------- Naph_biodegradation #Naphthalene -------------------------------------------------------- -start #Input parameters #Biodegradation rates 2 k1_oxid = parm(1) 3 k1_denit = parm(2) 4 k1_sulf = parm(3) 5 k1_iron = parm(4) #Half-saturation constants 6 k12_mNaph = parm(5) 7 k12_ox = parm(6) 8 k12_no3 = parm(7) 9 k12_sulf = parm(8) 10 k12_iron = parm(9) #Inhibition constants 11 k_inhib_ox =parm(10) 12 k_inhib_no3 = parm(11) #Definition of the compound moles 20 mNaph = TOT("Naph") 23 IF (mNaph < 1e-11) THEN GOTO 200 #Definition of electron acceptors moles 30 mOx = TOT("O(0)") 31 mNO3 = TOT("N(5)") 32 mSO4 = TOT("S(6)") 33 mIron = EQUI("Goethite") #pH inhibition 34 mue_ph = 7 optimal pH 35 kinhph = 0.5 36 phdif= sqrt((mueph - -LA("H+")) * (mue_ph - -LA("H+"))) 37 ph_inhib = k_inh_ph/ (k_inh_ph + 10^phdif - 1) #Methane inhibition 38 methmax = 1.5e-04 39 methinhib = (methmax - TOT("C(-4)")) / methmax #Kineticreactions #Oxygen reduction 40 rate_ox = (k1_oxid) *mNaph*(mOx/(k12_ox + mOx)) #Nitrate reduction 50 rate_denit = (k1_denit)*mNaph*(mNO3/(k12_no3 + mNO3))* (k_inhib_ox/(k_inhib_ox+mOx)) #Sulphate and iron reduction 60 rate_sulf_iron = (k1sulf) * (mSO4/(k12_sulf + mSO4)) 65 rate_sulf_iron = rate_sulf_iron + (k1_iron)* (mIron/(k12_iron + mIron)) 68 rate_sulf_iron = rate_sulf_iron * mNaph * (k_inhib_ox/(k_inhib_ox+mOx))*(k_inhib_no3/(k_inhib_no3 + mNO3)) 80 rate = (rate_sulf_iron + rate_ox +rate_denit) * ph_inhib * meth_inhib #Update and save moles basedonthecalculatedrates 90 moles = rate * time 91 if (moles > mNaph)then moles = mNaph 200 Savemoles -end ------------------------------------------------------- Meth_naph_biodegradation #1-Methyl-Naphthalene/PAHs -------------------------------------------------------- -start #Input parameters #Biodegradationrates 2 k1_oxid = parm(1) 3 k1_denit = parm(2) 4 k1_sulf = parm(3) 5 k1_iron = parm(4) #Half-saturation constants 6 k12_mMeth_naph = parm(5) 7 k12_ox = parm(6) 8 k12_no3 = parm(7) 9 k12_sulf = parm(8) 10 k12_iron = parm(9) #Inhibition constants 11 k_inhib_ox = parm(10) 12 k_inhib_no3 = parm(11) #Definition of the compound moles 20 mMeth_naph = TOT("Methnaph") 23 IF (mMeth_naph < 1e-11) THEN GOTO 200 #Definitionofelectronacceptorsmoles 30 mOx = TOT("O(0)") 31 mNO3 = TOT("N(5)") 32 mSO4 = TOT("S(6)") 33 mIron = EQUI("Goethite") #pH inhibition 34 mueph=7 optimal pH 35 k_inh_ph = 0.5 36 phdif = sqrt((mue_ph - -LA("H+")) * (mue_ph - -LA("H+"))) 37 ph_inhib = k_inh_ph / (k_inh_ph + 10^phdif - 1) #Methane inhibition 38 meth_max = 1.5e-04 39 meth_inhib = (meth_max - TOT("C(-4)")) / meth_max #Kinetic reactions #Oxygen reduction 40 rate_ox = (k1_oxid)*mMeth_naph*(mOx/(k12ox+mOx)) #Nitratereduction 50 rate_denit = (k1denit)*mMeth_naph*(mNO3/(k12no3+mNO3))* (k_inhib_ox/(k_inhib_ox+mOx)) #Sulphate and iron reduction 60 rate_sulf_iron = (k1_sulf) * (mSO4/(k12_sulf + mSO4)) 65 rate_sulf_iron = rate_sulf_iron + (k1_iron)* (mIron/(k12_iron + mIron)) 68 rate_sulf_iron =rate_sulf_iron * mMeth_naph * (k_inhib_ox/(k_inhib_ox+mOx)) *(k_inhib_no3/(k_inhib_no3+ mNO3)) 80 rate = (rate_sulf_iron + rate_ox + rate_denit) * ph_inhib * meth_inhib #Update and save moles based on the calculated rates 90 moles = rate * time 91 if (moles > mMethnaph) then moles = mMeth_naph 200 Save moles -end ------------------------------------------------------- Benz_biodegradation #Benzene -------------------------------------------------------- -start #Input parameters #Biodegradation rates 2 k1_oxid = parm(1) 3 k1_denit = parm(2) 4 k1_sulf = parm(3) 5 k1_iron = parm(4) #Half-saturation constants 6 k12_mBenz = parm(5) 7 k12_ox = parm(6) 8 k12_no3 = parm(7) 9 k12_sulf = parm(8) 10 k12_iron = parm(9) #Inhibition constants 11 k_inhib_ox = parm(10) 12 k_inhib_no3 = parm(11) #Definition of the compound mole 20 mBenz = TOT("Benz") 23 IF (mBenz < 1e-11) THEN GOTO 200 #Definition of electron acceptors moles 30 mOx = TOT("O(0)") 31 mNO3 = TOT("N(5)") 32 mSO4 = TOT("S(6)") 33 mIron = EQUI("Goethite") #pH inhibition 34 mue_ph = 7 optimal pH 35 k_inh_ph = 0.5 36 phdif = sqrt((mue_ph - -LA("H+")) * (mue_ph - -LA("H+"))) 37 ph_inhib = k_inh_ph / (k_inh_ph + 10^phdif - 1) #Methane inhibition 38 meth_max = 1.5e-04 39 meth_inhib = (meth_max - TOT("C(-4)")) / meth_max #Kinetic reactions #Oxygen reduction 40 rate_ox = (k1_oxid) *mBenz*(mOx/(k12_ox + mOx)) #Nitrate reduction 50 rate_denit = (k1_denit)*mBenz*(mNO3/(k12_no3 +mNO3))* (k_inhib_ox/(k_inhib_ox+mOx)) #Sulphate and iron reduction 60 rate_sulf_iron = (k1_sulf) * (mSO4/(k12_sulf + mSO4)) 65 rate_sulf_iron = rate_sulf_iron + (k1_iron) * (mIron/(k12_iron + mIron)) 68 rate_sulf_iron = rate_sulf_iron * mBenz * (k_inhib_ox/(k_inhib_ox+mOx)) *(k_inhib_no3/(k_inhib_no3+ mNO3)) 80 rate = (rate_sulf_iron + rate_ox + rate_denit) * ph_inhib * meth_inhib #Update and save moles based on the calculated rates 90 moles = rate * time 91 if (moles > mBenz) then moles = mBenz 200 Save moles -end ------------------------------------------------------- Ethyl_biodegradation #Ethylbenzene/MAHs ------------------------------------------------------- -start #Input parameters #Biodegradation rates 2 k1_oxid = parm(1) 3 k1_denit = parm(2) 4 k1_sulf = parm(3) 5 k1_iron = parm(4) #Half-saturation constants 6 k12_Ethyl = parm(5) 7 k12_ox = parm(6) 8 k12_no3 = parm(7) 9 k12_sulf = parm(8) 10 k12_iron = parm(9) #Inhibition constants 11 k_inhib_ox = parm(10) 12 k_inhib_no3 = parm(11) #Definition of the compound mole 20 Ethyl = TOT(" Ethyl") 23 IF ( Ethyl < 1e-11) THEN GOTO 200 #Definition of electron acceptors moles 30 mOx = TOT("O(0)") 31 mNO3 = TOT("N(5)") 32 mSO4 = TOT("S(6)") 33 mIron = EQUI("Goethite") #pH inhibition 34 mue_ph = 7 optimal pH 35 k_inh_ph = 0.5 36 phdif = sqrt((mue_ph - -LA("H+")) * (mue_ph - -LA("H+"))) 37 ph_inhib = k_inh_ph / (k_inh_ph + 10^phdif - 1) #Methane inhibition 38 meth_max = 1.5e-04 39 meth_inhib = (meth_max - TOT("C(-4)")) / meth_max #Kineticreactions #Oxygen reduction 40 rate_ox = (k1_oxid) *Ethyl*(mOx/(k12_ox + mOx)) #Nitrate reduction 50 rate_denit = (k1_denit)*Ethyl*(mNO3/(k12_no3 +mNO3))* (k_inhib_ox/(k_inhib_ox+mOx)) #Sulphate and iron reduction 60 rate_sulf_iron = (k1_sulf) * (mSO4/(k12_sulf + mSO4)) 65 rate_sulf_iron = rate_sulf_iron + (k1_iron) * (mIron/(k12_iron + mIron)) 68 rate_sulf_iron = rate_sulf_iron * Ethyl * (k_inhib_ox/(k_inhib_ox+mOx)) *(k_inhib_no3/(k_inhib_no3+ mNO3)) 80 rate = (rate_sulf_iron + rate_ox + rate_denit) * ph_inhib * meth_inhib #Update and save moles based on the calculated rates 90 moles = rate * time 91 if (moles > Ethyl) then moles = Ethyl 200 Save moles -end