4-(2-Methyl-2-propanyl)cyclohexyl 4-pyridinylacetate
CC(C)(C)C1CCC(CC1)OC(=O)Cc2ccncc2
InChI=1S/C17H25NO2/c1-17(2,3)14-4-6-15(7-5-14)20-16(19)12-13-8-10-18-11-9-13/h8-11,14-15H,4-7,12H2,1-3H3
IKQALCFUJBVZDS-UHFFFAOYSA-N
CSID:115893, http://www.chemspider.com/Chemical-Structure.115893.html (accessed 01:50, 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) = 4.94 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 347.56 (Adapted Stein & Brown method) Melting Pt (deg C): 110.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.16E-005 (Modified Grain method) Subcooled liquid VP: 0.000151 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 20.45 log Kow used: 4.94 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 70.547 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.05E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.827E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.94 (KowWin est) Log Kaw used: -5.367 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.307 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.5068 Biowin2 (Non-Linear Model) : 0.5971 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2297 (months ) Biowin4 (Primary Survey Model) : 3.4387 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3529 Biowin6 (MITI Non-Linear Model): 0.1259 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1714 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): 0.0201 Pa (0.000151 mm Hg) Log Koa (Koawin est ): 10.307 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000149 Octanol/air (Koa) model: 0.00498 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00535 Mackay model : 0.0118 Octanol/air (Koa) model: 0.285 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 15.3634 E-12 cm3/molecule-sec Half-Life = 0.696 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.354 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00857 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.18E+004 Log Koc: 4.338 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.052E-002 L/mol-sec Kb Half-Life at pH 8: 158.775 days Kb Half-Life at pH 7: 4.347 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.105 (BCF = 1274) log Kow used: 4.94 (estimated) Volatilization from Water: Henry LC: 1.05E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 9255 hours (385.6 days) Half-Life from Model Lake : 1.011E+005 hours (4213 days) Removal In Wastewater Treatment: Total removal: 75.71 percent Total biodegradation: 0.66 percent Total sludge adsorption: 75.05 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.171 16.7 1000 Water 8.09 1.44e+003 1000 Soil 70.1 2.88e+003 1000 Sediment 21.7 1.3e+004 0 Persistence Time: 2.55e+003 hr
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