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SMILES : CC(OC(=O)CC)C(=O)SC
CHEM : 1-(methylsulfanyl)-1-oxopropan-2-yl pr
CAS Number:
SMILES : CC(OC(=O)CC)C(=O)SC
CHEM : 1-(methylsulfanyl)-1-oxopropan-2-yl propanoate
MOL FOR: C7 H12 O3 S1
MOL WT : 176.23
------------------------------ 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) = 0.67
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 233.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 14.96 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0646 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 8.61 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.529e+004
log Kow used: 0.67 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 42727 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.85E-006 atm-m3/mole (1.88E-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: 9.797E-007 atm-m3/mole (9.927E-002 Pa-m3/mole)
VP: 0.0646 mm Hg (source: MPBPVP)
WS: 1.53E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.67 (KowWin est)
Log Kaw used: -4.121 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.791
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8378
Biowin2 (Non-Linear Model) : 0.9899
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9499 (weeks )
Biowin4 (Primary Survey Model) : 3.8224 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5316
Biowin6 (MITI Non-Linear Model): 0.5676
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6294
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): 8.17 Pa (0.0613 mm Hg)
Log Koa (Koawin est ): 4.791
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.67E-007
Octanol/air (Koa) model: 1.52E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.33E-005
Mackay model : 2.94E-005
Octanol/air (Koa) model: 1.21E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 4.8728 E-12 cm3/molecule-sec
Half-Life = 2.195 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.340 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.13E-005 (Junge-Pankow, Mackay avg)
1.21E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 10.02 L/kg (Kow method)
Log Koc: 1.001 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 7.667E-002 L/mol-sec
Kb Half-Life at pH 8: 104.636 days
Kb Half-Life at pH 7: 2.865 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9744 days (HL = 0.01061 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.016 (BCF = 1.038)
Log BAF Arnot-Gobas method (upper trophic) = 0.016 (BAF = 1.038)
log Kow used: 0.67 (estimated)
Volatilization from Water:
Henry LC: 1.85E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 421.5 hours (17.56 days)
Half-Life from Model Lake : 4709 hours (196.2 days)
Removal In Wastewater Treatment:
Total removal: 1.97 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 percent
Total to Air: 0.10 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.61 52.7 1000
Water 38.4 360 1000
Soil 58 720 1000
Sediment 0.0864 3.24e+003 0
Persistence Time: 398 hr