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CAS Num: 001073-11-6
SMILES : O=C(OC(C=C)(C1)C)C1
CHEM : 2(3H)-Furanone, 5-ethenyldihydro-5-methyl-
MOL FOR: C7 H10 O2
MOL WT : 126.16
------------------------------ 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) = 0.92
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 219.04 (Adapted Stein & Brown method)
Melting Pt (deg C): -3.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.138 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 18.4 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.559e+004
log Kow used: 0.92 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3327.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.79E-004 atm-m3/mole (1.81E+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: 1.469E-006 atm-m3/mole (1.489E-001 Pa-m3/mole)
VP: 0.138 mm Hg (source: MPBPVP)
WS: 1.56E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.92 (KowWin est)
Log Kaw used: -2.136 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.056
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6777
Biowin2 (Non-Linear Model) : 0.9727
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8485 (weeks )
Biowin4 (Primary Survey Model) : 3.7412 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8066
Biowin6 (MITI Non-Linear Model): 0.9094
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1335
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): 17.1 Pa (0.128 mm Hg)
Log Koa (Koawin est ): 3.056
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.76E-007
Octanol/air (Koa) model: 2.79E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.35E-006
Mackay model : 1.41E-005
Octanol/air (Koa) model: 2.23E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.5996 E-12 cm3/molecule-sec
Half-Life = 0.388 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.651 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
1.02E-005 (Junge-Pankow, Mackay avg)
2.23E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 29.67 L/kg (MCI method)
Log Koc: 1.472 (MCI method)
Koc : 23.36 L/kg (Kow method)
Log Koc: 1.368 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9027 days (HL = 0.01251 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.070 (BCF = 1.174)
Log BAF Arnot-Gobas method (upper trophic) = 0.070 (BAF = 1.174)
log Kow used: 0.92 (estimated)
Volatilization from Water:
Henry LC: 0.000179 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.82 hours
Half-Life from Model Lake : 146.8 hours (6.115 days)
Removal In Wastewater Treatment:
Total removal: 9.79 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.66 percent
Total to Air: 8.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.34 8.78 1000
Water 35.1 360 1000
Soil 62.5 720 1000
Sediment 0.108 3.24e+003 0
Persistence Time: 270 hr