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CAS Number: 67828-71-1
SMILES : O=C(C(OC(SCc(occ1)c1)(C2(=O))C)(C2)C)C
CHEM : 3(2H)-Furanone, 5-acetyl-2- (2-furanylmethyl)thio dihydro-2,5-dimethy
l-
MOL FOR: C13 H16 O4 S1
MOL WT : 268.33
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 1.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 362.67 (Adapted Stein & Brown method)
Melting Pt (deg C): 128.97 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.02E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000803 (Modified Grain method)
Subcooled liquid VP: 6.59E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00879 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1082
log Kow used: 1.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 21141 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.31E-011 atm-m3/mole (1.32E-006 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: 1.964E-009 atm-m3/mole (1.990E-004 Pa-m3/mole)
VP: 6.02E-006 mm Hg (source: MPBPVP)
WS: 1.08E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.45 (KowWin est)
Log Kaw used: -9.271 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.721
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0818
Biowin2 (Non-Linear Model) : 0.0002
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1283 (months )
Biowin4 (Primary Survey Model) : 3.0995 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2760
Biowin6 (MITI Non-Linear Model): 0.0885
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5258
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): 0.00879 Pa (6.59E-005 mm Hg)
Log Koa (Koawin est ): 10.721
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000341
Octanol/air (Koa) model: 0.0129
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0122
Mackay model : 0.0266
Octanol/air (Koa) model: 0.508
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 112.5328 E-12 cm3/molecule-sec
Half-Life = 0.095 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.141 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0194 (Junge-Pankow, Mackay avg)
0.508 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 67.06 L/kg (MCI method)
Log Koc: 1.826 (MCI method)
Koc : 106.6 L/kg (Kow method)
Log Koc: 2.028 (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 v3.01):
Log BCF from regression-based method = 0.623 (BCF = 4.194 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8231 days (HL = 0.01503 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.268 (BCF = 1.853)
Log BAF Arnot-Gobas method (upper trophic) = 0.268 (BAF = 1.853)
log Kow used: 1.45 (estimated)
Volatilization from Water:
Henry LC: 1.31E-011 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.321E+007 hours (3.05E+006 days)
Half-Life from Model Lake : 7.987E+008 hours (3.328E+007 days)
Removal In Wastewater Treatment:
Total removal: 1.96 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.87 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 8.6e-005 2.28 1000
Water 18.9 1.44e+003 1000
Soil 81 2.88e+003 1000
Sediment 0.0998 1.3e+004 0
Persistence Time: 2.1e+003 hr