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2-Methyl-2-propanyl 4-chloro-2-methylcyclohexanecarboxylate
CC1CC(CCC1C(=O)OC(C)(C)C)Cl
InChI=1S/C12H21ClO2/c1-8-7-9(13)5-6-10(8)11(14)15-12(2,3)4/h8-10H,5-7H2,1-4H3
APMORJJNVZMVQK-UHFFFAOYSA-N
CSID:475397, http://www.chemspider.com/Chemical-Structure.475397.html (accessed 15:17, May 23, 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) = 4.60 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 264.87 (Adapted Stein & Brown method) Melting Pt (deg C): 33.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 24.3 (Mean VP of Antoine & Grain methods) MP (exp database): < 25 deg C BP (exp database): 110 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3.447 log Kow used: 4.60 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 29.118 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.49E-004 atm-m3/mole Group Method: 1.41E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.159E+000 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.60 (KowWin est) Log Kaw used: -1.846 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.446 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5156 Biowin2 (Non-Linear Model) : 0.5516 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4397 (weeks-months) Biowin4 (Primary Survey Model) : 3.4868 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5303 Biowin6 (MITI Non-Linear Model): 0.1696 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0991 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): 3.05E+003 Pa (22.9 mm Hg) Log Koa (Koawin est ): 6.446 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.83E-010 Octanol/air (Koa) model: 6.85E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.55E-008 Mackay model : 7.86E-008 Octanol/air (Koa) model: 5.48E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.8695 E-12 cm3/molecule-sec Half-Life = 1.359 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.310 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.7E-008 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 844.9 Log Koc: 2.927 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.366E-003 L/mol-sec Kb Half-Life at pH 8: 5.030 years Kb Half-Life at pH 7: 50.303 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.844 (BCF = 698.7) log Kow used: 4.60 (estimated) Volatilization from Water: Henry LC: 1.41E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 64.91 hours (2.704 days) Half-Life from Model Lake : 836 hours (34.83 days) Removal In Wastewater Treatment: Total removal: 61.34 percent Total biodegradation: 0.56 percent Total sludge adsorption: 60.50 percent Total to Air: 0.28 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.922 32.6 1000 Water 14 900 1000 Soil 71.9 1.8e+003 1000 Sediment 13.2 8.1e+003 0 Persistence Time: 1.21e+003 hr
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