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CAS Num: 005466-06-8
SMILES : O=C(OCC)CCS
CHEM : Propanoic acid, 3-mercapto-, ethyl ester
MOL FOR: C5 H10 O2 S1
MOL WT : 134.19
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 179.85 (Adapted Stein & Brown method)
Melting Pt (deg C): -28.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.972 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 130 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6878
log Kow used: 1.30 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4297.2 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Thiols and Mercaptans
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.10E-005 atm-m3/mole (1.11E+000 Pa-m3/mole)
Group Method: 1.54E-006 atm-m3/mole (1.56E-001 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: 2.495E-005 atm-m3/mole (2.528E+000 Pa-m3/mole)
VP: 0.972 mm Hg (source: MPBPVP)
WS: 6.88E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.30 (KowWin est)
Log Kaw used: -3.347 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.647
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8578
Biowin2 (Non-Linear Model) : 0.9944
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0428 (weeks )
Biowin4 (Primary Survey Model) : 3.8831 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8053
Biowin6 (MITI Non-Linear Model): 0.9173
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0063
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): 118 Pa (0.884 mm Hg)
Log Koa (Koawin est ): 4.647
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.55E-008
Octanol/air (Koa) model: 1.09E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.19E-007
Mackay model : 2.04E-006
Octanol/air (Koa) model: 8.71E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 43.4786 E-12 cm3/molecule-sec
Half-Life = 0.246 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.952 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.48E-006 (Junge-Pankow, Mackay avg)
8.71E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 19.41 L/kg (MCI method)
Log Koc: 1.288 (MCI method)
Koc : 37.89 L/kg (Kow method)
Log Koc: 1.579 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.020E-001 L/mol-sec
Kb Half-Life at pH 8: 78.647 days
Kb Half-Life at pH 7: 2.153 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.524 (BCF = 3.343 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9248 days (HL = 0.01189 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.175 (BCF = 1.498)
Log BAF Arnot-Gobas method (upper trophic) = 0.175 (BAF = 1.498)
log Kow used: 1.30 (estimated)
Volatilization from Water:
Henry LC: 1.54E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 441.6 hours (18.4 days)
Half-Life from Model Lake : 4914 hours (204.8 days)
Removal In Wastewater Treatment:
Total removal: 2.01 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.83 percent
Total to Air: 0.09 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.694 5.9 1000
Water 36 360 1000
Soil 63.2 720 1000
Sediment 0.0952 3.24e+003 0
Persistence Time: 393 hr