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CAS Number: 1679-47-6
SMILES : O(CC1)C(=O)C1C
CHEM : 2(3H)-FURANONE, DIHYDRO-3-METHYL-
MOL FOR: C5 H8 O2
MOL WT : 100.12
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 0.11
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 191.57 (Adapted Stein & Brown method)
Melting Pt (deg C): -34.29 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.548 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 73.1 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9.381e+004
log Kow used: 0.11 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 20607 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.36E-004 atm-m3/mole (1.38E+001 Pa-m3/mole)
Group Method: 3.97E-005 atm-m3/mole (4.02E+000 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 7.696E-007 atm-m3/mole (7.797E-002 Pa-m3/mole)
VP: 0.548 mm Hg (source: MPBPVP)
WS: 9.38E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.11 (KowWin est)
Log Kaw used: -2.255 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.365
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8741
Biowin2 (Non-Linear Model) : 0.9966
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1181 (weeks )
Biowin4 (Primary Survey Model) : 3.9323 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8103
Biowin6 (MITI Non-Linear Model): 0.9202
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7278
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 66.7 Pa (0.5 mm Hg)
Log Koa (Koawin est ): 2.365
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.5E-008
Octanol/air (Koa) model: 5.69E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.63E-006
Mackay model : 3.6E-006
Octanol/air (Koa) model: 4.55E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.7214 E-12 cm3/molecule-sec
Half-Life = 3.930 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 47.163 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.61E-006 (Junge-Pankow, Mackay avg)
4.55E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10.6 L/kg (MCI method)
Log Koc: 1.025 (MCI method)
Koc : 8.324 L/kg (Kow method)
Log Koc: 0.920 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.0698 days (HL = 0.008515 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.033 (BCF = 0.9278)
Log BAF Arnot-Gobas method (upper trophic) = -0.033 (BAF = 0.9278)
log Kow used: 0.11 (estimated)
Volatilization from Water:
Henry LC: 3.97E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 15.78 hours
Half-Life from Model Lake : 256 hours (10.67 days)
Removal In Wastewater Treatment:
Total removal: 3.93 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.73 percent
Total to Air: 2.11 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 7.34 94.3 1000
Water 38.1 360 1000
Soil 54.4 720 1000
Sediment 0.0868 3.24e+003 0
Persistence Time: 343 hr