SMILES : O1C(CC)=C(O)C(=O)C=C1
CHEM : 4H-Pyran-4-one, 2-ethyl-3-hydroxy-
CAS NUM: 004940-11-8
MOL FOR: C7 H8 O3
MOL WT : 140.14
------------------------------ EPI SUMMARY (v3.20) --------------------------
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 v1.42):
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)
Subcooled liquid VP: 0.00039 mm Hg (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 v0.99h):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 8.69E-006 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.103E-009 atm-m3/mole
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,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 10
Log Koc: 1.000
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
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: 123.1 hours (5.129 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 0.654 4.06 1000
Water 46.7 360 1000
Soil 52.6 720 1000
Sediment 0.0889 3.24e+003 0
Persistence Time: 327 hr