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CAS Num: 059020-90-5
SMILES : O=CSCc(occ1)c1
CHEM : Methanethioic acid, S-(2-furanylmethyl) ester
MOL FOR: C6 H6 O2 S1
MOL WT : 142.17
------------------------------ 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) = 1.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 223.35 (Adapted Stein & Brown method)
Melting Pt (deg C): 16.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.11 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 14.7 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5723
log Kow used: 1.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4833.3 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.88E-006 atm-m3/mole (6.97E-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: 3.596E-006 atm-m3/mole (3.643E-001 Pa-m3/mole)
VP: 0.11 mm Hg (source: MPBPVP)
WS: 5.72E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.35 (KowWin est)
Log Kaw used: -3.551 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.901
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6799
Biowin2 (Non-Linear Model) : 0.7291
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8850 (weeks )
Biowin4 (Primary Survey Model) : 3.6426 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2581
Biowin6 (MITI Non-Linear Model): 0.2070
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5425
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): 13.7 Pa (0.103 mm Hg)
Log Koa (Koawin est ): 4.901
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.18E-007
Octanol/air (Koa) model: 1.95E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.89E-006
Mackay model : 1.75E-005
Octanol/air (Koa) model: 1.56E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 108.9216 E-12 cm3/molecule-sec
Half-Life = 0.098 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.178 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.27E-005 (Junge-Pankow, Mackay avg)
1.56E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 20.2 L/kg (MCI method)
Log Koc: 1.305 (MCI method)
Koc : 27.7 L/kg (Kow method)
Log Koc: 1.443 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.560 (BCF = 3.633 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3800 days (HL = 0.04169 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.359 (BCF = 2.285)
Log BAF Arnot-Gobas method (upper trophic) = 0.359 (BAF = 2.285)
log Kow used: 1.35 (estimated)
Volatilization from Water:
Henry LC: 6.88E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 102.7 hours (4.279 days)
Half-Life from Model Lake : 1220 hours (50.84 days)
Removal In Wastewater Treatment:
Total removal: 2.32 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.84 percent
Total to Air: 0.39 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.316 2.36 1000
Water 36.1 360 1000
Soil 63.5 720 1000
Sediment 0.0965 3.24e+003 0
Persistence Time: 381 hr