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CAS Num: 000698-10-2
SMILES : O=C1C(O)=C(C)C(CC)O1
CHEM : 2(5H)-Furanone, 5-ethyl-3-hydroxy-4-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) = 0.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 303.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 52.96 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.96E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00794 (Modified Grain method)
Subcooled liquid VP: 0.000108 mm Hg (25 deg C, Mod-Grain method)
: 0.0144 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7.439e+004
log Kow used: 0.05 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3470.9 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Vinyl/Allyl Alcohols
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.65E-004 atm-m3/mole (1.67E+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: 1.499E-010 atm-m3/mole (1.518E-005 Pa-m3/mole)
VP: 5.96E-005 mm Hg (source: MPBPVP)
WS: 7.44E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.05 (KowWin est)
Log Kaw used: -2.171 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.221
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0128
Biowin2 (Non-Linear Model) : 0.9979
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1852 (weeks )
Biowin4 (Primary Survey Model) : 4.0011 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8568
Biowin6 (MITI Non-Linear Model): 0.9012
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0470
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): 0.0144 Pa (0.000108 mm Hg)
Log Koa (Koawin est ): 2.221
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000208
Octanol/air (Koa) model: 4.08E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00747
Mackay model : 0.0164
Octanol/air (Koa) model: 3.27E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 42.5356 E-12 cm3/molecule-sec
Half-Life = 0.251 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.018 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
0.0119 (Junge-Pankow, Mackay avg)
3.27E-009 (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 : 2.99 L/kg (Kow method)
Log Koc: 0.476 (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) = -2.1814 days (HL = 0.006585 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.037 (BCF = 0.9178)
Log BAF Arnot-Gobas method (upper trophic) = -0.037 (BAF = 0.9178)
log Kow used: 0.05 (estimated)
Volatilization from Water:
Henry LC: 0.000165 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.447 hours
Half-Life from Model Lake : 159.4 hours (6.642 days)
Removal In Wastewater Treatment:
Total removal: 9.25 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.64 percent
Total to Air: 7.52 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.858 2.3 1000
Water 44.6 360 1000
Soil 54.4 720 1000
Sediment 0.1 3.24e+003 0
Persistence Time: 222 hr