4-Methylcyclohexanone
CC1CCC(=O)CC1
InChI=1S/C7H12O/c1-6-2-4-7(8)5-3-6/h6H,2-5H2,1H3
VGVHNLRUAMRIEW-UHFFFAOYSA-N
CSID:11041, http://www.chemspider.com/Chemical-Structure.11041.html (accessed 00:40, 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) = 1.54 Log Kow (Exper. database match) = 1.38 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 170.27 (Adapted Stein & Brown method) Melting Pt (deg C): -21.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.09 (Mean VP of Antoine & Grain methods) MP (exp database): -40.6 deg C BP (exp database): 170 deg C VP (exp database): 1.50E+00 mm Hg at 20 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 7092 log Kow used: 1.38 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 15228 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.79E-005 atm-m3/mole Group Method: 2.18E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.350E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.38 (exp database) Log Kaw used: -2.557 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.937 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7010 Biowin2 (Non-Linear Model) : 0.7237 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9288 (weeks ) Biowin4 (Primary Survey Model) : 3.6637 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5879 Biowin6 (MITI Non-Linear Model): 0.7225 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0760 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): 200 Pa (1.5 mm Hg) Log Koa (Koawin est ): 3.937 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.5E-008 Octanol/air (Koa) model: 2.12E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 5.42E-007 Mackay model : 1.2E-006 Octanol/air (Koa) model: 1.7E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 13.7863 E-12 cm3/molecule-sec Half-Life = 0.776 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.310 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 8.71E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 24.54 Log Koc: 1.390 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 = 0.363 (BCF = 2.305) log Kow used: 1.38 (expkow database) Volatilization from Water: Henry LC: 2.18E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 29.53 hours (1.23 days) Half-Life from Model Lake : 410.9 hours (17.12 days) Removal In Wastewater Treatment: Total removal: 3.11 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.83 percent Total to Air: 1.19 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.5 18.6 1000 Water 39.9 360 1000 Soil 57.5 720 1000 Sediment 0.0895 3.24e+003 0 Persistence Time: 345 hr
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