Ethyl cyano(phenyl)acetate
CCOC(=O)C(C#N)c1ccccc1
InChI=1S/C11H11NO2/c1-2-14-11(13)10(8-12)9-6-4-3-5-7-9/h3-7,10H,2H2,1H3
SXIRJEDGTAKGKU-UHFFFAOYSA-N
CSID:85995, http://www.chemspider.com/Chemical-Structure.85995.html (accessed 14:33, Mar 28, 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) = 1.65 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 306.16 (Adapted Stein & Brown method) Melting Pt (deg C): 62.21 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000632 (Modified Grain method) Subcooled liquid VP: 0.00141 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): 1049 log Kow used: 1.65 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2005.3 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.80E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.500E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.65 (KowWin est) Log Kaw used: -6.496 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.146 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2667 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8609 (weeks ) Biowin4 (Primary Survey Model) : 3.7434 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6458 Biowin6 (MITI Non-Linear Model): 0.7418 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7285 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): 0.188 Pa (0.00141 mm Hg) Log Koa (Koawin est ): 8.146 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.6E-005 Octanol/air (Koa) model: 3.44E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000576 Mackay model : 0.00127 Octanol/air (Koa) model: 0.00274 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 6.4019 E-12 cm3/molecule-sec Half-Life = 1.671 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 20.049 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000926 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 159.7 Log Koc: 2.203 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.999E-003 L/mol-sec Kb Half-Life at pH 8: 2.441 years Kb Half-Life at pH 7: 24.406 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.571 (BCF = 3.723) log Kow used: 1.65 (estimated) Volatilization from Water: Henry LC: 7.8E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.033E+005 hours (4302 days) Half-Life from Model Lake : 1.127E+006 hours (4.694E+004 days) Removal In Wastewater Treatment: Total removal: 2.03 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.93 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 0.151 40.1 1000 Water 27.6 360 1000 Soil 72.2 720 1000 Sediment 0.0716 3.24e+003 0 Persistence Time: 648 hr
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