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CAS Number: 26225-79-6
SMILES : CCOC2Oc1ccc(OS(C)(=O)=O)cc1C2(C)C
CHEM : Ethofumesate
MOL FOR: C13 H18 O5 S1
MOL WT : 286.35
------------------------------ EPI SUMMARY (v4.11) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 2.89
Log Kow (Exper. database match) = 2.70
Exper. Ref: TOMLIN,C (2003)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 381.25 (Adapted Stein & Brown method)
Melting Pt (deg C): 141.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.7E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00116 (Modified Grain method)
MP (exp database): 71 deg C
VP (exp database): 4.90E-06 mm Hg (6.53E-004 Pa) at 25 deg C
Subcooled liquid VP: 1.4E-005 mm Hg (25 deg C, exp database VP )
: 0.00186 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 72.86
log Kow used: 2.70 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 50 mg/L (25 deg C)
Exper. Ref: TOMLIN,C (2003)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 11.903 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.17E-009 atm-m3/mole (1.19E-004 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 3.69E-08 atm-m3/mole (3.74E-003 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 4.499E-008 atm-m3/mole (4.559E-003 Pa-m3/mole)
VP: 8.7E-006 mm Hg (source: MPBPVP)
WS: 72.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.70 (exp database)
Log Kaw used: -5.821 (exp database)
Log Koa (KOAWIN v1.10 estimate): 8.521
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2118
Biowin2 (Non-Linear Model) : 0.0187
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2875 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3486 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2127
Biowin6 (MITI Non-Linear Model): 0.0327
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1165
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00187 Pa (1.4E-005 mm Hg)
Log Koa (Koawin est ): 8.521
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00161
Octanol/air (Koa) model: 8.15E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0549
Mackay model : 0.114
Octanol/air (Koa) model: 0.00648
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 53.2142 E-12 cm3/molecule-sec
Half-Life = 0.201 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.412 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0844 (Junge-Pankow, Mackay avg)
0.00648 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 202.2 L/kg (MCI method)
Log Koc: 2.306 (MCI method)
Koc : 351 L/kg (Kow method)
Log Koc: 2.545 (Kow method)
Experimental Log Koc: 2.53 (database)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.448 (BCF = 28.08 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0536 days (HL = 1.131 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.683 (BCF = 48.14)
Log BAF Arnot-Gobas method (upper trophic) = 1.683 (BAF = 48.15)
log Kow used: 2.70 (expkow database)
Volatilization from Water:
Henry LC: 3.69E-008 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.685E+004 hours (1119 days)
Half-Life from Model Lake : 2.931E+005 hours (1.221E+004 days)
Removal In Wastewater Treatment:
Total removal: 3.81 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.70 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.126 4.82 1000
Water 18.4 900 1000
Soil 81.3 1.8e+003 1000
Sediment 0.218 8.1e+003 0
Persistence Time: 1.2e+003 hr