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CAS Num: 065505-17-1
SMILES : CSSc1c(occ1)C
CHEM : Furan, 2-methyl-3-(methyldithio)-
MOL FOR: C6 H8 O1 S2
MOL WT : 160.25
------------------------------ 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) = 3.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 229.52 (Adapted Stein & Brown method)
Melting Pt (deg C): 20.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0801 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 10.7 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 184.6
log Kow used: 3.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 201.12 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.67E-004 atm-m3/mole (2.71E+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: 9.149E-005 atm-m3/mole (9.270E+000 Pa-m3/mole)
VP: 0.0801 mm Hg (source: MPBPVP)
WS: 185 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.01 (KowWin est)
Log Kaw used: -1.962 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.972
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7259
Biowin2 (Non-Linear Model) : 0.7876
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7702 (weeks )
Biowin4 (Primary Survey Model) : 3.5480 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2937
Biowin6 (MITI Non-Linear Model): 0.1775
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): 10.1 Pa (0.0755 mm Hg)
Log Koa (Koawin est ): 4.972
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.98E-007
Octanol/air (Koa) model: 2.3E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.08E-005
Mackay model : 2.38E-005
Octanol/air (Koa) model: 1.84E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 426.1968 E-12 cm3/molecule-sec
Half-Life = 0.025 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 18.069 Min
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
1.73E-005 (Junge-Pankow, Mackay avg)
1.84E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 730.4 L/kg (MCI method)
Log Koc: 2.864 (MCI method)
Koc : 409.2 L/kg (Kow method)
Log Koc: 2.612 (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 = 0.311 (BCF = 2.045 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5121 days (HL = 0.3075 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.762 (BCF = 57.78)
Log BAF Arnot-Gobas method (upper trophic) = 1.762 (BAF = 57.78)
log Kow used: 3.01 (estimated)
Volatilization from Water:
Henry LC: 0.000267 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.068 hours
Half-Life from Model Lake : 150.5 hours (6.272 days)
Removal In Wastewater Treatment:
Total removal: 16.08 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 5.30 percent
Total to Air: 10.67 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0979 0.602 1000
Water 19.8 360 1000
Soil 79.6 720 1000
Sediment 0.535 3.24e+003 0
Persistence Time: 403 hr