SMILES : O=C(SCC)C
CHEM : Ethanethioic acid, S-ethyl ester
CAS NUM: 000625-60-5
MOL FOR: C4 H8 O1 S1
MOL WT : 104.17
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 0.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 138.64 (Adapted Stein & Brown method)
Melting Pt (deg C): -43.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 18.3 (Mean VP of Antoine & Grain methods)
BP (exp database): 116.4 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.786e+004
log Kow used: 0.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 47467 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 8.28E-005 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 9.003E-005 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.71 (KowWin est)
Log Kaw used: -2.470 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.180
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6980
Biowin2 (Non-Linear Model) : 0.8219
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9690 (weeks )
Biowin4 (Primary Survey Model) : 3.6974 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4525
Biowin6 (MITI Non-Linear Model): 0.4967
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7029
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): 2.29E+003 Pa (17.2 mm Hg)
Log Koa (Koawin est ): 3.180
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.31E-009
Octanol/air (Koa) model: 3.72E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.72E-008
Mackay model : 1.05E-007
Octanol/air (Koa) model: 2.97E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.0987 E-12 cm3/molecule-sec
Half-Life = 2.098 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 25.174 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 7.6E-008 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 7.878
Log Koc: 0.896
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
log Kow used: 0.71 (estimated)
Volatilization from Water:
Henry LC: 8.28E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 13.81 hours
Half-Life from Model Lake : 175.7 hours (7.32 days)
Removal In Wastewater Treatment:
Total removal: 5.94 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.71 percent
Total to Air: 4.14 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 8.52 50.4 1000
Water 45.6 360 1000
Soil 45.8 720 1000
Sediment 0.0876 3.24e+003 0
Persistence Time: 263 hr