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CAS Num: 000591-11-7
SMILES : O=C1C=CC(C)O1
CHEM : 2(5H)-FURANONE, 5-METHYL-
MOL FOR: C5 H6 O2
MOL WT : 98.10
------------------------------ 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) = -0.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 194.22 (Adapted Stein & Brown method)
Melting Pt (deg C): -33.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.23 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 30.6 (Mean VP of Antoine & Grain methods)
MP (exp database): <-17 deg C
BP (exp database): 209 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.451e+005
log Kow used: -0.10 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 17284 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 : 6.39E-005 atm-m3/mole (6.47E+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: 2.046E-007 atm-m3/mole (2.073E-002 Pa-m3/mole)
VP: 0.23 mm Hg (source: MPBPVP)
WS: 1.45E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.10 (KowWin est)
Log Kaw used: -2.583 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.483
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8750
Biowin2 (Non-Linear Model) : 0.9966
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1226 (weeks )
Biowin4 (Primary Survey Model) : 3.9352 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7893
Biowin6 (MITI Non-Linear Model): 0.8896
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.8208
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): 28.1 Pa (0.211 mm Hg)
Log Koa (Koawin est ): 2.483
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.07E-007
Octanol/air (Koa) model: 7.46E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.85E-006
Mackay model : 8.53E-006
Octanol/air (Koa) model: 5.97E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.4338 E-12 cm3/molecule-sec
Half-Life = 0.796 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.554 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):
6.19E-006 (Junge-Pankow, Mackay avg)
5.97E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10.39 L/kg (MCI method)
Log Koc: 1.017 (MCI method)
Koc : 6.371 L/kg (Kow method)
Log Koc: 0.804 (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) = -2.1255 days (HL = 0.00749 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.040 (BCF = 0.9123)
Log BAF Arnot-Gobas method (upper trophic) = -0.040 (BAF = 0.9123)
log Kow used: -0.10 (estimated)
Volatilization from Water:
Henry LC: 6.39E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 10.09 hours
Half-Life from Model Lake : 193.1 hours (8.045 days)
Removal In Wastewater Treatment:
Total removal: 5.07 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.71 percent
Total to Air: 3.27 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.2 10.7 1000
Water 40.6 360 1000
Soil 57.1 720 1000
Sediment 0.0921 3.24e+003 0
Persistence Time: 295 hr