This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Num: 000675-09-2
SMILES : O1C(=O)C=C(C)C=C1C
CHEM : 2H-Pyran-2-one, 4,6-dimethyl-
MOL FOR: C7 H8 O2
MOL WT : 124.14
------------------------------ 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) = 0.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
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)
VP (Pa, 25 deg C) : 2.61 (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)
: 4.58 Pa (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 v1.00):
Class(es) found:
Acrylates
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.56E-004 atm-m3/mole (7.66E+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: 1.757E-007 atm-m3/mole (1.780E-002 Pa-m3/mole)
VP: 0.0196 mm Hg (source: MPBPVP)
WS: 1.82E+004 mg/L (source: WSKOWWIN)
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-Pankow, Mackay avg)
4.5E-009 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 30.39 L/kg (MCI method)
Log Koc: 1.483 (MCI method)
Koc : 21.36 L/kg (Kow method)
Log Koc: 1.330 (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) = -1.6668 days (HL = 0.02154 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.090 (BCF = 1.231)
Log BAF Arnot-Gobas method (upper trophic) = 0.090 (BAF = 1.231)
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: 2 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 0.415 0.625 1000
Water 47.9 360 1000
Soil 51.6 720 1000
Sediment 0.148 3.24e+003 0
Persistence Time: 153 hr