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CAS Number: 79-68-5
SMILES : O=C(C=CC(C(CCC1C)=C)C1(C)C)C
CHEM : 3-Buten-2-one, 4-(2,2,3-trimethyl-6-methylenecyclohexyl)-
MOL FOR: C14 H22 O1
MOL WT : 206.33
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 4.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 266.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 48.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0189 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.52 (Mean VP of Antoine & Grain methods)
MP (exp database): < 25 deg C
BP (exp database): 115 @ 2 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.295
log Kow used: 4.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.3135 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 : 2.03E-004 atm-m3/mole (2.06E+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: 1.557E-003 atm-m3/mole (1.578E+002 Pa-m3/mole)
VP: 0.0189 mm Hg (source: MPBPVP)
WS: 3.29 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.79 (KowWin est)
Log Kaw used: -2.081 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.871
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4722
Biowin2 (Non-Linear Model) : 0.1094
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5086 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3744 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3744
Biowin6 (MITI Non-Linear Model): 0.1428
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6635
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): 2.56 Pa (0.0192 mm Hg)
Log Koa (Koawin est ): 6.871
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.17E-006
Octanol/air (Koa) model: 1.82E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.23E-005
Mackay model : 9.37E-005
Octanol/air (Koa) model: 0.000146
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 110.6469 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 117.4869 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.160 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.092 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.735625 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 4.271250 E-17 cm3/molecule-sec [Trans-]
Half-Life = 10.054 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 6.439 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
6.8E-005 (Junge-Pankow, Mackay avg)
0.000146 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1105 L/kg (MCI method)
Log Koc: 3.043 (MCI method)
Koc : 5891 L/kg (Kow method)
Log Koc: 3.770 (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 = 2.827 (BCF = 672.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5210 days (HL = 3.319 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.047 (BCF = 1113)
Log BAF Arnot-Gobas method (upper trophic) = 3.061 (BAF = 1150)
log Kow used: 4.79 (estimated)
Volatilization from Water:
Henry LC: 0.000203 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.609 hours
Half-Life from Model Lake : 181.6 hours (7.568 days)
Removal In Wastewater Treatment:
Total removal: 71.19 percent
Total biodegradation: 0.60 percent
Total sludge adsorption: 68.16 percent
Total to Air: 2.42 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.143 1.89 1000
Water 12.9 900 1000
Soil 86.1 1.8e+003 1000
Sediment 0.794 8.1e+003 0
Persistence Time: 906 hr