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CAS Num: 000497-23-4
SMILES : O1C(=O)C=CC1
CHEM : 2(5H)-Furanone
MOL FOR: C4 H4 O2
MOL WT : 84.08
------------------------------ 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) = -0.52
Log Kow (Exper. database match) = -0.60
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 179.67 (Adapted Stein & Brown method)
Melting Pt (deg C): -40.90 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.981 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 131 (Mean VP of Antoine & Grain methods)
MP (exp database): 4.5 deg C
BP (exp database): 86.5 @ 12 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 4.178e+005
log Kow used: -0.60 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 48932 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 : 4.81E-005 atm-m3/mole (4.88E+000 Pa-m3/mole)
Group Method: 9.74E-006 atm-m3/mole (9.87E-001 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: 2.598E-007 atm-m3/mole (2.632E-002 Pa-m3/mole)
VP: 0.981 mm Hg (source: MPBPVP)
WS: 4.18E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.60 (exp database)
Log Kaw used: -2.706 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.106
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8817
Biowin2 (Non-Linear Model) : 0.9973
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1536 (weeks )
Biowin4 (Primary Survey Model) : 3.9554 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8379
Biowin6 (MITI Non-Linear Model): 0.9447
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7409
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): 119 Pa (0.891 mm Hg)
Log Koa (Koawin est ): 2.106
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.53E-008
Octanol/air (Koa) model: 3.13E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.12E-007
Mackay model : 2.02E-006
Octanol/air (Koa) model: 2.51E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.2364 E-12 cm3/molecule-sec
Half-Life = 0.874 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.489 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
1.47E-006 (Junge-Pankow, Mackay avg)
2.51E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6.477 L/kg (MCI method)
Log Koc: 0.811 (MCI method)
Koc : 3.37 L/kg (Kow method)
Log Koc: 0.528 (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) = -2.4037 days (HL = 0.003948 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8979)
Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8979)
log Kow used: -0.60 (expkow database)
Volatilization from Water:
Henry LC: 9.74E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 56.05 hours (2.336 days)
Half-Life from Model Lake : 688.4 hours (28.68 days)
Removal In Wastewater Treatment:
Total removal: 2.38 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.54 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.46 20.6 1000
Water 41.8 360 1000
Soil 55.7 720 1000
Sediment 0.0879 3.24e+003 0
Persistence Time: 353 hr