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CAS Num: 027538-10-9
SMILES : O=C(C(O)=C(O1)C)C1CC
CHEM : 3(2H)-Furanone, 2-ethyl-4-hydroxy-5-methyl-
MOL FOR: C7 H10 O3
MOL WT : 142.16
------------------------------ 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) = 1.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 275.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 60.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000304 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0406 (Modified Grain method)
Subcooled liquid VP: 0.000653 mm Hg (25 deg C, Mod-Grain method)
: 0.0871 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6178
log Kow used: 1.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 58.495 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.95E-005 atm-m3/mole (1.98E+000 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: 9.204E-009 atm-m3/mole (9.326E-004 Pa-m3/mole)
VP: 0.000304 mm Hg (source: MPBPVP)
WS: 6.18E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.31 (KowWin est)
Log Kaw used: -3.098 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.408
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4981
Biowin2 (Non-Linear Model) : 0.1450
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0138 (weeks )
Biowin4 (Primary Survey Model) : 3.7401 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6323
Biowin6 (MITI Non-Linear Model): 0.6204
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2260
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): 0.0871 Pa (0.000653 mm Hg)
Log Koa (Koawin est ): 4.408
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.45E-005
Octanol/air (Koa) model: 6.28E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00124
Mackay model : 0.00275
Octanol/air (Koa) model: 5.02E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 139.7727 E-12 cm3/molecule-sec
Half-Life = 0.077 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.918 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec
Half-Life = 0.201 Days (at 7E11 mol/cm3)
Half-Life = 4.836 Hrs
Fraction sorbed to airborne particulates (phi):
0.002 (Junge-Pankow, Mackay avg)
5.02E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 22.04 L/kg (Kow method)
Log Koc: 1.343 (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 = 0.535 (BCF = 3.425 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2353 days (HL = 0.05817 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.371 (BCF = 2.348)
Log BAF Arnot-Gobas method (upper trophic) = 0.371 (BAF = 2.348)
log Kow used: 1.31 (estimated)
Volatilization from Water:
Henry LC: 1.95E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 37.02 hours (1.542 days)
Half-Life from Model Lake : 503.8 hours (20.99 days)
Removal In Wastewater Treatment:
Total removal: 2.98 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.82 percent
Total to Air: 1.07 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.226 1.33 1000
Water 40.5 360 1000
Soil 59.2 720 1000
Sediment 0.0912 3.24e+003 0
Persistence Time: 339 hr