SMILES : O1C(=O)C=C(C)C=C1C
CHEM : 2H-Pyran-2-one, 4,6-dimethyl-
CAS NUM: 000675-09-2
MOL FOR: C7 H8 O2
MOL WT : 124.14
------------------------------ 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) = 0.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 238.97 (Adapted Stein & Brown method)
Melting Pt (deg C): 4.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0196 (Modified Grain method)
MP (exp database): 51.5 deg C
BP (exp database): 245 deg C
Subcooled liquid VP: 0.0344 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): 1.822e+004
log Kow used: 0.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6575.5 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 7.56E-004 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 1.757E-007 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.85 (KowWin est)
Log Kaw used: -1.510 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.360
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8626
Biowin2 (Non-Linear Model) : 0.9952
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0650 (weeks )
Biowin4 (Primary Survey Model) : 3.8976 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6998
Biowin6 (MITI Non-Linear Model): 0.8152
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7017
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): 4.59 Pa (0.0344 mm Hg)
Log Koa (Koawin est ): 2.360
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.54E-007
Octanol/air (Koa) model: 5.62E-011
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.36E-005
Mackay model : 5.23E-005
Octanol/air (Koa) model: 4.5E-009
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 91.2720 E-12 cm3/molecule-sec
Half-Life = 0.117 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.406 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec
Half-Life = 0.033 Days (at 7E11 mol/cm3)
Half-Life = 48.221 Min
Fraction sorbed to airborne particulates (phi): 3.8E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 34.52
Log Koc: 1.538
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: 0.85 (estimated)
Volatilization from Water:
Henry LC: 0.000756 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.55 hours
Half-Life from Model Lake : 115.2 hours (4.802 days)
Removal In Wastewater Treatment:
Total removal: 25.80 percent
Total biodegradation: 0.07 percent
Total sludge adsorption: 1.41 percent
Total to Air: 24.31 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.621 0.625 1000
Water 68.3 360 1000
Soil 30.9 720 1000
Sediment 0.133 3.24e+003 0
Persistence Time: 108 hr