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CAS Number: 63012-97-5
SMILES : Cc1c(cco1)SC
CHEM : 2-methyl-3-methylsulfanylfuran
MOL FOR: C6 H8 O1 S1
MOL WT : 128.19
------------------------------ 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) = 2.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 172.72 (Adapted Stein & Brown method)
Melting Pt (deg C): -12.96 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.37 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 183 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 670.5
log Kow used: 2.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 804.89 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.73E-004 atm-m3/mole (1.75E+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: 3.446E-004 atm-m3/mole (3.492E+001 Pa-m3/mole)
VP: 1.37 mm Hg (source: MPBPVP)
WS: 671 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.51 (KowWin est)
Log Kaw used: -2.150 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.660
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7412
Biowin2 (Non-Linear Model) : 0.8539
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8410 (weeks )
Biowin4 (Primary Survey Model) : 3.5943 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3891
Biowin6 (MITI Non-Linear Model): 0.3525
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1939
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): 167 Pa (1.25 mm Hg)
Log Koa (Koawin est ): 4.660
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.8E-008
Octanol/air (Koa) model: 1.12E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.5E-007
Mackay model : 1.44E-006
Octanol/air (Koa) model: 8.98E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 201.1968 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.638 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.05E-006 (Junge-Pankow, Mackay avg)
8.98E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 400.8 L/kg (MCI method)
Log Koc: 2.603 (MCI method)
Koc : 150.7 L/kg (Kow method)
Log Koc: 2.178 (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 = 1.324 (BCF = 21.07 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5824 days (HL = 0.2616 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.407 (BCF = 25.55)
Log BAF Arnot-Gobas method (upper trophic) = 1.407 (BAF = 25.55)
log Kow used: 2.51 (estimated)
Volatilization from Water:
Henry LC: 0.000173 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.987 hours
Half-Life from Model Lake : 149.3 hours (6.223 days)
Removal In Wastewater Treatment:
Total removal: 10.67 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.86 percent
Total to Air: 7.71 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.201 1.28 1000
Water 21.4 360 1000
Soil 78 720 1000
Sediment 0.352 3.24e+003 0
Persistence Time: 402 hr