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6-Isopropylidene-3-methyl-2-cyclohexen-1-one
CC1=CC(=O)C(=C(C)C)CC1
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h6H,4-5H2,1-3H3
HKZQJZIFODOLFR-UHFFFAOYSA-N
CSID:337757, http://www.chemspider.com/Chemical-Structure.337757.html (accessed 06:33, Apr 24, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 3.12 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): 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) 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 v0.99h): Class(es) found: Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.74E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.212E-004 atm-m3/mole 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,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 123.7 Log Koc: 2.092 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 = 1.700 (BCF = 50.17) 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 0.0558 0.436 1000 Water 23 360 1000 Soil 76.5 720 1000 Sediment 0.481 3.24e+003 0 Persistence Time: 435 hr
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