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CAS Number: 159113-17-4
SMILES : CC(C(=O)C)SSCc1ccco1
CHEM : 3-(furan-2-ylmethyldisulfanyl)butan-2-one
MOL FOR: C9 H12 O2 S2
MOL WT : 216.31
------------------------------ 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) = 2.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 301.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 69.96 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000678 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0903 (Modified Grain method)
Subcooled liquid VP: 0.0018 mm Hg (25 deg C, Mod-Grain method)
: 0.24 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 390.3
log Kow used: 2.30 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 425.55 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.73E-008 atm-m3/mole (8.84E-003 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: 4.944E-007 atm-m3/mole (5.010E-002 Pa-m3/mole)
VP: 0.000678 mm Hg (source: MPBPVP)
WS: 390 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.30 (KowWin est)
Log Kaw used: -5.447 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.747
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6514
Biowin2 (Non-Linear Model) : 0.3738
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6987 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5134 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1055
Biowin6 (MITI Non-Linear Model): 0.0623
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1744
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): 0.24 Pa (0.0018 mm Hg)
Log Koa (Koawin est ): 7.747
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.25E-005
Octanol/air (Koa) model: 1.37E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000451
Mackay model : 0.000999
Octanol/air (Koa) model: 0.0011
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 344.9030 E-12 cm3/molecule-sec
Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 22.328 Min
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000725 (Junge-Pankow, Mackay avg)
0.0011 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 503.5 L/kg (MCI method)
Log Koc: 2.702 (MCI method)
Koc : 247.1 L/kg (Kow method)
Log Koc: 2.393 (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 = -0.155 (BCF = 0.6994 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1601 days (HL = 0.06916 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.047 (BCF = 11.15)
Log BAF Arnot-Gobas method (upper trophic) = 1.047 (BAF = 11.15)
log Kow used: 2.30 (estimated)
Volatilization from Water:
Henry LC: 8.73E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9865 hours (411 days)
Half-Life from Model Lake : 1.077E+005 hours (4489 days)
Removal In Wastewater Treatment:
Total removal: 2.64 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.54 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0331 0.744 1000
Water 19 900 1000
Soil 80.5 1.8e+003 1000
Sediment 0.528 8.1e+003 0
Persistence Time: 1.04e+003 hr