Ethyl 2-cyano-3-methylbutanoate
CCOC(=O)C(C#N)C(C)C
InChI=1S/C8H13NO2/c1-4-11-8(10)7(5-9)6(2)3/h6-7H,4H2,1-3H3
UYXJMUDYWSXOTJ-UHFFFAOYSA-N
CSID:223234, http://www.chemspider.com/Chemical-Structure.223234.html (accessed 04:11, Apr 19, 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) = 1.34 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 226.07 (Adapted Stein & Brown method) Melting Pt (deg C): 1.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0958 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2790 log Kow used: 1.34 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18379 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.26E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.012E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.34 (KowWin est) Log Kaw used: -5.034 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.374 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1548 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9140 (weeks ) Biowin4 (Primary Survey Model) : 3.7876 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6151 Biowin6 (MITI Non-Linear Model): 0.7337 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4635 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): 12 Pa (0.0899 mm Hg) Log Koa (Koawin est ): 6.374 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.5E-007 Octanol/air (Koa) model: 5.81E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.04E-006 Mackay model : 2E-005 Octanol/air (Koa) model: 4.65E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 4.5230 E-12 cm3/molecule-sec Half-Life = 2.365 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 28.378 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.45E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 20.88 Log Koc: 1.320 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.179E+001 L/mol-sec Kb Half-Life at pH 8: 16.334 hours Kb Half-Life at pH 7: 6.806 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.334 (BCF = 2.156) log Kow used: 1.34 (estimated) Volatilization from Water: Henry LC: 2.26E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3229 hours (134.5 days) Half-Life from Model Lake : 3.533E+004 hours (1472 days) Removal In Wastewater Treatment: Total removal: 1.95 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.84 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.22 56.8 1000 Water 35.8 360 1000 Soil 61.9 720 1000 Sediment 0.079 3.24e+003 0 Persistence Time: 468 hr
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