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CAS Num: 004940-11-8
SMILES : O1C(CC)=C(O)C(=O)C=C1
CHEM : 4H-Pyran-4-one, 2-ethyl-3-hydroxy-
MOL FOR: C7 H8 O3
MOL WT : 140.14
------------------------------ 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) = 0.30
Log Kow (Exper. database match) = 0.63
Exper. Ref: ELLIS,BL ET AL. (1996)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 283.37 (Adapted Stein & Brown method)
Melting Pt (deg C): 70.54 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000145 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0193 (Modified Grain method)
Subcooled liquid VP: 0.00039 mm Hg (25 deg C, Mod-Grain method)
: 0.052 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.423e+004
log Kow used: 0.63 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1476 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 : 8.69E-006 atm-m3/mole (8.80E-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: 1.103E-009 atm-m3/mole (1.118E-004 Pa-m3/mole)
VP: 0.000145 mm Hg (source: MPBPVP)
WS: 2.42E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.63 (exp database)
Log Kaw used: -3.449 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.079
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4990
Biowin2 (Non-Linear Model) : 0.1486
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0183 (weeks )
Biowin4 (Primary Survey Model) : 3.7430 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6378
Biowin6 (MITI Non-Linear Model): 0.6718
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1191
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): 0.052 Pa (0.00039 mm Hg)
Log Koa (Koawin est ): 4.079
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.77E-005
Octanol/air (Koa) model: 2.94E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00208
Mackay model : 0.00459
Octanol/air (Koa) model: 2.36E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 51.0213 E-12 cm3/molecule-sec
Half-Life = 0.210 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.516 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.312500 E-17 cm3/molecule-sec
Half-Life = 0.873 Days (at 7E11 mol/cm3)
Half-Life = 20.955 Hrs
Fraction sorbed to airborne particulates (phi):
0.00334 (Junge-Pankow, Mackay avg)
2.36E-007 (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 : 9.271 L/kg (Kow method)
Log Koc: 0.967 (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) = -1.5007 days (HL = 0.03157 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.058 (BCF = 1.143)
Log BAF Arnot-Gobas method (upper trophic) = 0.058 (BAF = 1.143)
log Kow used: 0.63 (expkow database)
Volatilization from Water:
Henry LC: 8.69E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 80.97 hours (3.374 days)
Half-Life from Model Lake : 982.5 hours (40.94 days)
Removal In Wastewater Treatment:
Total removal: 2.34 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.49 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.584 4.06 1000
Water 40.2 360 1000
Soil 59.1 720 1000
Sediment 0.0905 3.24e+003 0
Persistence Time: 357 hr