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CAS Number: 136115-65-6
SMILES : CCOC(=O)C=CSC
CHEM : ethyl (E)-3-methylsulfanylprop-2-enoate
MOL FOR: C6 H10 O2 S1
MOL WT : 146.21
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 1.53
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 194.36 (Adapted Stein & Brown method)
Melting Pt (deg C): -22.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.478 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 63.7 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3879
log Kow used: 1.53 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12638 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.38E-006 atm-m3/mole (4.44E-001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.371E-005 atm-m3/mole (2.402E+000 Pa-m3/mole)
VP: 0.478 mm Hg (source: MPBPVP)
WS: 3.88E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.53 (KowWin est)
Log Kaw used: -3.747 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.277
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8521
Biowin2 (Non-Linear Model) : 0.9934
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0163 (weeks )
Biowin4 (Primary Survey Model) : 3.8658 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6835
Biowin6 (MITI Non-Linear Model): 0.7818
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7277
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 58.1 Pa (0.436 mm Hg)
Log Koa (Koawin est ): 5.277
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.16E-008
Octanol/air (Koa) model: 4.65E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.86E-006
Mackay model : 4.13E-006
Octanol/air (Koa) model: 3.72E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 24.1625 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 26.8225 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 5.312 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 4.785 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
3E-006 (Junge-Pankow, Mackay avg)
3.72E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 35.37 L/kg (MCI method)
Log Koc: 1.549 (MCI method)
Koc : 50.79 L/kg (Kow method)
Log Koc: 1.706 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.835E-003 L/mol-sec
Kb Half-Life at pH 8: 2.486 years
Kb Half-Life at pH 7: 24.859 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.677 (BCF = 4.758 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4898 days (HL = 0.03238 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.428 (BCF = 2.68)
Log BAF Arnot-Gobas method (upper trophic) = 0.428 (BAF = 2.68)
log Kow used: 1.53 (estimated)
Volatilization from Water:
Henry LC: 4.38E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 162.9 hours (6.786 days)
Half-Life from Model Lake : 1878 hours (78.25 days)
Removal In Wastewater Treatment:
Total removal: 2.22 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.88 percent
Total to Air: 0.25 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.1 10.3 1000
Water 32.5 360 1000
Soil 66.3 720 1000
Sediment 0.107 3.24e+003 0
Persistence Time: 409 hr