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CAS Number: 66169-00-4
SMILES : CSSSCc1ccco1
CHEM : 2-(methylsulfanyldisulfanylmethyl)furan
MOL FOR: C6 H8 O1 S3
MOL WT : 192.31
------------------------------ 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) = 2.95
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 278.91 (Adapted Stein & Brown method)
Melting Pt (deg C): 46.18 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0038 (Modified Grain method)
VP (Pa, 25 deg C) : 0.507 (Modified Grain method)
Subcooled liquid VP: 0.00594 mm Hg (25 deg C, Mod-Grain method)
: 0.792 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 144.5
log Kow used: 2.95 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 186.95 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.51E-004 atm-m3/mole (1.53E+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: 6.654E-006 atm-m3/mole (6.742E-001 Pa-m3/mole)
VP: 0.0038 mm Hg (source: MPBPVP)
WS: 145 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.95 (KowWin est)
Log Kaw used: -2.209 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.159
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6560
Biowin2 (Non-Linear Model) : 0.5690
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7742 (weeks )
Biowin4 (Primary Survey Model) : 3.5703 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1094
Biowin6 (MITI Non-Linear Model): 0.0589
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): 0.792 Pa (0.00594 mm Hg)
Log Koa (Koawin est ): 5.159
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.79E-006
Octanol/air (Koa) model: 3.54E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000137
Mackay model : 0.000303
Octanol/air (Koa) model: 2.83E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 558.9824 E-12 cm3/molecule-sec
Half-Life = 0.019 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.777 Min
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00022 (Junge-Pankow, Mackay avg)
2.83E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1482 L/kg (MCI method)
Log Koc: 3.171 (MCI method)
Koc : 363 L/kg (Kow method)
Log Koc: 2.560 (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 = 0.274 (BCF = 1.877 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7727 days (HL = 0.1688 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.597 (BCF = 39.51)
Log BAF Arnot-Gobas method (upper trophic) = 1.597 (BAF = 39.51)
log Kow used: 2.95 (estimated)
Volatilization from Water:
Henry LC: 0.000151 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.792 hours
Half-Life from Model Lake : 190.4 hours (7.932 days)
Removal In Wastewater Treatment:
Total removal: 11.79 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.96 percent
Total to Air: 6.71 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0648 0.459 1000
Water 20.2 360 1000
Soil 78.8 720 1000
Sediment 1.01 3.24e+003 0
Persistence Time: 428 hr