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CAS Number: 20019-64-1
SMILES : O=C(OC1(C)C)C=C1
CHEM : 2(5H)-FURANONE, 5,5-DIMETHYL-
MOL FOR: C6 H8 O2
MOL WT : 112.13
------------------------------ 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) = 0.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 203.65 (Adapted Stein & Brown method)
Melting Pt (deg C): -12.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.301 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 40.1 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.375e+004
log Kow used: 0.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8425.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.48E-005 atm-m3/mole (8.59E+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: 8.262E-007 atm-m3/mole (8.372E-002 Pa-m3/mole)
VP: 0.301 mm Hg (source: MPBPVP)
WS: 5.38E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.35 (KowWin est)
Log Kaw used: -2.460 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.810
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6844
Biowin2 (Non-Linear Model) : 0.9775
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8795 (weeks )
Biowin4 (Primary Survey Model) : 3.7615 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8031
Biowin6 (MITI Non-Linear Model): 0.9029
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3675
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): 36.8 Pa (0.276 mm Hg)
Log Koa (Koawin est ): 2.810
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.15E-008
Octanol/air (Koa) model: 1.58E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.94E-006
Mackay model : 6.52E-006
Octanol/air (Koa) model: 1.27E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.6146 E-12 cm3/molecule-sec
Half-Life = 0.921 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.051 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):
4.73E-006 (Junge-Pankow, Mackay avg)
1.27E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 15.14 L/kg (MCI method)
Log Koc: 1.180 (MCI method)
Koc : 11.3 L/kg (Kow method)
Log Koc: 1.053 (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) = -2.0880 days (HL = 0.008165 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.022 (BCF = 0.951)
Log BAF Arnot-Gobas method (upper trophic) = -0.022 (BAF = 0.951)
log Kow used: 0.35 (estimated)
Volatilization from Water:
Henry LC: 8.48E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.392 hours
Half-Life from Model Lake : 180.3 hours (7.514 days)
Removal In Wastewater Treatment:
Total removal: 6.01 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.70 percent
Total to Air: 4.23 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.71 19.4 1000
Water 38 360 1000
Soil 58.2 720 1000
Sediment 0.0938 3.24e+003 0
Persistence Time: 297 hr