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2-Methyl-2-propanyl cyano[5-(trifluoromethyl)-2-pyridinyl]acetate
CC(C)(C)OC(=O)C(C#N)c1ccc(cn1)C(F)(F)F
InChI=1S/C13H13F3N2O2/c1-12(2,3)20-11(19)9(6-17)10-5-4-8(7-18-10)13(14,15)16/h4-5,7,9H,1-3H3
PPJYSQRSSZPSIY-UHFFFAOYSA-N
CSID:11115129, http://www.chemspider.com/Chemical-Structure.11115129.html (accessed 23:18, May 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) = 2.30 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 329.98 (Adapted Stein & Brown method) Melting Pt (deg C): 102.39 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.89E-005 (Modified Grain method) Subcooled liquid VP: 0.000392 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): 87.69 log Kow used: 2.30 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2141.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.56E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.959E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.30 (KowWin est) Log Kaw used: -8.195 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.495 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2335 Biowin2 (Non-Linear Model) : 0.2037 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6852 (recalcitrant) Biowin4 (Primary Survey Model) : 3.1519 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3783 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8229 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): 0.0523 Pa (0.000392 mm Hg) Log Koa (Koawin est ): 10.495 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.74E-005 Octanol/air (Koa) model: 0.00767 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00207 Mackay model : 0.00457 Octanol/air (Koa) model: 0.38 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.7925 E-12 cm3/molecule-sec Half-Life = 13.496 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00332 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2515 Log Koc: 3.400 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.433E-003 L/mol-sec Kb Half-Life at pH 8: 6.397 years Kb Half-Life at pH 7: 63.972 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.068 (BCF = 11.69) log Kow used: 2.30 (estimated) Volatilization from Water: Henry LC: 1.56E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.35E+006 hours (2.646E+005 days) Half-Life from Model Lake : 6.927E+007 hours (2.886E+006 days) Removal In Wastewater Treatment: Total removal: 2.64 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.54 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 0.000539 324 1000 Water 16 4.32e+003 1000 Soil 83.9 8.64e+003 1000 Sediment 0.1 3.89e+004 0 Persistence Time: 3.95e+003 hr
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