SMILES : O=C(SCc(occ1)c1)C
CHEM : Ethanethioic acid, S-(2-furanylmethyl) ester
CAS NUM: 013678-68-7
MOL FOR: C7 H8 O2 S1
MOL WT : 156.20
------------------------------ 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) = 1.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 231.14 (Adapted Stein & Brown method)
Melting Pt (deg C): 28.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0649 (Modified Grain method)
Subcooled liquid VP: 0.0696 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5513
log Kow used: 1.30 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9836.4 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 5.03E-006 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.419E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.30 (KowWin est)
Log Kaw used: -3.687 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.987
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6732
Biowin2 (Non-Linear Model) : 0.6880
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8540 (weeks )
Biowin4 (Primary Survey Model) : 3.6224 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2168
Biowin6 (MITI Non-Linear Model): 0.1508
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4629
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): 9.28 Pa (0.0696 mm Hg)
Log Koa (Koawin est ): 4.987
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.23E-007
Octanol/air (Koa) model: 2.38E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.17E-005
Mackay model : 2.59E-005
Octanol/air (Koa) model: 1.91E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 105.5678 E-12 cm3/molecule-sec
Half-Life = 0.101 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.216 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi): 1.88E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 93.16
Log Koc: 1.969
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 = 0.302 (BCF = 2.004)
log Kow used: 1.30 (estimated)
Volatilization from Water:
Henry LC: 5.03E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 221.9 hours (9.244 days)
Half-Life from Model Lake : 1706 hours (71.07 days)
Removal In Wastewater Treatment:
Total removal: 2.21 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.83 percent
Total to Air: 0.28 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.35 2.43 1000
Water 41.3 360 1000
Soil 58.3 720 1000
Sediment 0.0899 3.24e+003 0
Persistence Time: 357 hr