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CAS Num: 000491-09-8
SMILES : O=C1C(C)=CCCC1=C(C)C
CHEM : 2-Cyclohexen-1-one, 3-methyl-6-(1-methylethylidene)-
MOL FOR: C10 H14 O1
MOL WT : 150.22
------------------------------ 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) = 3.12
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 233.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 20.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.101 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 13.5 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 164.7
log Kow used: 3.12 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 283.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.74E-005 atm-m3/mole (5.82E+000 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: 1.212E-004 atm-m3/mole (1.228E+001 Pa-m3/mole)
VP: 0.101 mm Hg (source: MPBPVP)
WS: 165 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.12 (KowWin est)
Log Kaw used: -2.630 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.750
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6829
Biowin2 (Non-Linear Model) : 0.6041
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8447 (weeks )
Biowin4 (Primary Survey Model) : 3.6088 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4298
Biowin6 (MITI Non-Linear Model): 0.3970
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1081
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 12.9 Pa (0.0964 mm Hg)
Log Koa (Koawin est ): 5.750
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.33E-007
Octanol/air (Koa) model: 1.38E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.43E-006
Mackay model : 1.87E-005
Octanol/air (Koa) model: 1.1E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 71.6206 E-12 cm3/molecule-sec
Half-Life = 0.149 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.792 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 55.453121 E-17 cm3/molecule-sec
Half-Life = 0.021 Days (at 7E11 mol/cm3)
Half-Life = 29.759 Min
Fraction sorbed to airborne particulates (phi):
1.36E-005 (Junge-Pankow, Mackay avg)
1.1E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 139 L/kg (MCI method)
Log Koc: 2.143 (MCI method)
Koc : 702.2 L/kg (Kow method)
Log Koc: 2.846 (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 = 1.724 (BCF = 52.96 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1175 days (HL = 0.7629 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.984 (BCF = 96.47)
Log BAF Arnot-Gobas method (upper trophic) = 1.984 (BAF = 96.47)
log Kow used: 3.12 (estimated)
Volatilization from Water:
Henry LC: 5.74E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 13.75 hours
Half-Life from Model Lake : 252.8 hours (10.53 days)
Removal In Wastewater Treatment:
Total removal: 9.55 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.61 percent
Total to Air: 2.81 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0626 0.436 1000
Water 25.7 360 1000
Soil 74.1 720 1000
Sediment 0.188 3.24e+003 0
Persistence Time: 406 hr