Software & Development Tools - MMEDE
Parameter Estimation Equations
- GEMS Method S-1 for non-acids and 0.5 < log Kow < 8
log S = -1.1123 (log Kow) + 0.686 - 0.0099 (mp - 25) - GEMS Method S-2 for non-acids and -0.5 < log Kow < 0.5
log S = -1.034 (log Kow) + 0.455 - 0.0099 (mp - 25) - GEMS Method S-3 for acids
log S = -0.65 (log Kow) + 0.0279 - 0.0099 (mp - 25) - Lyman Method 2-3 based on assorted chemicals, mostly pesticides
(Kow was between 0.001 and 4x10^6)
log S = -0.922 (log Kow) + 4.184
Water Solubility (S) - mg/L
- vap - Vapor Pressure (mm Hg)
mw - Molecular Weight (g/mole)
HLC=(vap * mw)/(760 * S)
Henry's Law Constant (HLC) - atm m3/mole
Description of Henry's Law Constant
Carbon Matter Partition Coefficient (Koc) - mL/g
- GEMS Method K-1 based on pesticides
log Koc = -0.55 (log S) + 3.64 - GEMS Method K-2 (Lyman 4-10) based on aromatics (Kow was between 100 and 4x10^6)
log Koc = log Kow - 0.21 - Lyman Method 4-8 based on assorted chemicals (Kow was between 0.001 and 4x10^6)
log Koc = 0.544 (log Kow) + 1.377 - Lyman Method 4-9 based on aromatics (Kow was between 100 and 4x10^6)
log Koc = 0.937 (log Kow) - 0.006 - Lyman Method 4-11 based on s-triazines (Kow was between 150 and 2x10^5)
log Koc = 0.94 (log Kow) + 0.02 - Lyman Method 4-12 based on pesticides (Kow was between 0.003 and 4x10^5)
log Koc = 1.029 (log Kow) - 0.18
Octanol-Water Partition Coefficient - (Kow)
Description of Octanol-Water Partition Coefficient(Kow)
- From the EPA Dermal Exposure Assessment Handbook (1992a)
(Handbook used for organics, inorganics default to 0.001)
mw - Molecular Weight (g/mole)
log Kp = -2.72 + 0.71 (log Kow) - 0.0061 (mw)
Permeability Constant (Kp)
Description of Permeability Constant
- Bintein et. al
log BCF = 0.91 (log Kow) - 1.975 {log( 6.8x10^-7 * Kow+1)} -0.786 - Bioaccumulation in Shellfish (BCS) L/kg
log BCS = 0.819 (log Kow) - 1.146 - Feed -> Meat Factor (FMT) d/kg
log FMT = -7.6 + log Kow - Feed -> Milk Factor (FMK) d/L
log FMK = -8.1 + log Kow - Soil -> Plant Factor (STP) mg(or pCi)/kg wet plant per mg(or pCi)/kg dry soil
log STP = 0.986 - 0.578 (log Kow)
Environmental Transfer Factors (ETF)
Description of Environmental Transfer Factors
- Lyman Method 5-2
log BCF = 0.76 (log Kow) - 0.23 - Lyman Method 5-3
log BCF = 2.791 - 0.564 (log S) - Lyman Method 5-4
log BCF - 1.119 (log Koc) - 1.579 - Bintein et. al
log BCF = 0.91 (log Kow) - 1.975 {log( 6.8 x 10^-7 * Kow+1)} -0.786
Bioaccumulation in Fish (BCF) - L/kg
Description of Bioaccumulation in Fish
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