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CAS Number: 110516-60-4
SMILES : CCC1C(=O)C(=CO1)CO
CHEM : 2-ethyl-4-(hydroxymethyl)furan-3-one
MOL FOR: C7 H10 O3
MOL WT : 142.16
------------------------------ 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) = -0.55
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 264.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 58.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000631 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0841 (Modified Grain method)
Subcooled liquid VP: 0.00128 mm Hg (25 deg C, Mod-Grain method)
: 0.17 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7.797e+005
log Kow used: -0.55 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.4341e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.76E-010 atm-m3/mole (5.84E-005 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: 1.514E-010 atm-m3/mole (1.534E-005 Pa-m3/mole)
VP: 0.000631 mm Hg (source: MPBPVP)
WS: 7.8E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.55 (KowWin est)
Log Kaw used: -7.628 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.078
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4981
Biowin2 (Non-Linear Model) : 0.1450
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0138 (weeks )
Biowin4 (Primary Survey Model) : 3.7401 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6875
Biowin6 (MITI Non-Linear Model): 0.7170
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2580
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): 0.171 Pa (0.00128 mm Hg)
Log Koa (Koawin est ): 7.078
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.76E-005
Octanol/air (Koa) model: 2.94E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000635
Mackay model : 0.0014
Octanol/air (Koa) model: 0.000235
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 115.8787 E-12 cm3/molecule-sec
Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.108 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec
Half-Life = 0.201 Days (at 7E11 mol/cm3)
Half-Life = 4.836 Hrs
Fraction sorbed to airborne particulates (phi):
0.00102 (Junge-Pankow, Mackay avg)
0.000235 (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 : 2.063 L/kg (Kow method)
Log Koc: 0.314 (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) = -1.9300 days (HL = 0.01175 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.044 (BCF = 0.9027)
Log BAF Arnot-Gobas method (upper trophic) = -0.044 (BAF = 0.9027)
log Kow used: -0.55 (estimated)
Volatilization from Water:
Henry LC: 5.76E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.212E+006 hours (5.05E+004 days)
Half-Life from Model Lake : 1.322E+007 hours (5.509E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0115 1.52 1000
Water 31.1 360 1000
Soil 68.8 720 1000
Sediment 0.07 3.24e+003 0
Persistence Time: 615 hr