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Isopropyl cyanoacetate
CC(C)OC(=O)CC#N
InChI=1S/C6H9NO2/c1-5(2)9-6(8)3-4-7/h5H,3H2,1-2H3
BESQLCCRQYTQQI-UHFFFAOYSA-N
CSID:24146, http://www.chemspider.com/Chemical-Structure.24146.html (accessed 17:09, May 4, 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) = 0.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 199.08 (Adapted Stein & Brown method) Melting Pt (deg C): -10.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.378 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 2.184e+004 log Kow used: 0.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.0654e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.28E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.895E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 0.43 (KowWin est) Log Kaw used: -5.281 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.711 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1682 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9760 (weeks ) Biowin4 (Primary Survey Model) : 3.8281 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7488 Biowin6 (MITI Non-Linear Model): 0.8703 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7089 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): 46 Pa (0.345 mm Hg) Log Koa (Koawin est ): 5.711 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.52E-008 Octanol/air (Koa) model: 1.26E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.36E-006 Mackay model : 5.22E-006 Octanol/air (Koa) model: 1.01E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 3.4936 E-12 cm3/molecule-sec Half-Life = 3.062 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 36.739 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.79E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 6.402 Log Koc: 0.806 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.859E+000 L/mol-sec Kb Half-Life at pH 8: 21.732 hours Kb Half-Life at pH 7: 9.055 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 0.43 (estimated) Volatilization from Water: Henry LC: 1.28E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5159 hours (214.9 days) Half-Life from Model Lake : 5.637E+004 hours (2349 days) Removal In Wastewater Treatment: Total removal: 1.86 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.77 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 1.91 73.5 1000 Water 40.6 360 1000 Soil 57.4 720 1000 Sediment 0.0762 3.24e+003 0 Persistence Time: 474 hr
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