2,2,6-Trimethylcyclohexanone
CC1CCCC(C1=O)(C)C
InChI=1S/C9H16O/c1-7-5-4-6-9(2,3)8(7)10/h7H,4-6H2,1-3H3
ZPVOLGVTNLDBFI-UHFFFAOYSA-N
CSID:16105, http://www.chemspider.com/Chemical-Structure.16105.html (accessed 04:09, Apr 20, 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) = 2.41 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 194.73 (Adapted Stein & Brown method) Melting Pt (deg C): 6.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.42 (Mean VP of Antoine & Grain methods) MP (exp database): -31.8 deg C BP (exp database): 178.5 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 724.3 log Kow used: 2.41 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2457.7 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.20E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.617E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.41 (KowWin est) Log Kaw used: -2.309 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.719 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5037 Biowin2 (Non-Linear Model) : 0.2389 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6547 (weeks-months) Biowin4 (Primary Survey Model) : 3.4698 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5532 Biowin6 (MITI Non-Linear Model): 0.5862 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.4493 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): 172 Pa (1.29 mm Hg) Log Koa (Koawin est ): 4.719 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.74E-008 Octanol/air (Koa) model: 1.29E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 6.3E-007 Mackay model : 1.4E-006 Octanol/air (Koa) model: 1.03E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.7547 E-12 cm3/molecule-sec Half-Life = 0.778 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.331 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.01E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 61.52 Log Koc: 1.789 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 = 1.159 (BCF = 14.43) log Kow used: 2.41 (estimated) Volatilization from Water: Henry LC: 0.00012 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.986 hours Half-Life from Model Lake : 175.5 hours (7.313 days) Removal In Wastewater Treatment: Total removal: 8.41 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.65 percent Total to Air: 5.67 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.75 18.7 1000 Water 22.2 900 1000 Soil 75.9 1.8e+003 1000 Sediment 0.155 8.1e+003 0 Persistence Time: 663 hr
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