(2E)-oct-2-enenitrile
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Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.59 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 211.96 (Adapted Stein & Brown method) Melting Pt (deg C): -11.61 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.198 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 328.2 log Kow used: 2.59 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 886.39 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Allylic/Vinyl Nitriles Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.70E-004 atm-m3/mole Group Method: 6.43E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.780E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.59 (KowWin est) Log Kaw used: -1.562 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.152 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1043 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1429 (weeks ) Biowin4 (Primary Survey Model) : 3.8739 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6277 Biowin6 (MITI Non-Linear Model): 0.7306 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3957 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): 24.3 Pa (0.182 mm Hg) Log Koa (Koawin est ): 4.152 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24E-007 Octanol/air (Koa) model: 3.48E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 4.47E-006 Mackay model : 9.89E-006 Octanol/air (Koa) model: 2.79E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.3150 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 15.5310 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 8.966 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 8.264 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.028437 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 0.056875 E-17 cm3/molecule-sec [Trans-] Half-Life = 40.299 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 20.149 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 7.18E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 177.1 Log Koc: 2.248 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.291 (BCF = 19.56) log Kow used: 2.59 (estimated) Volatilization from Water: Henry LC: 0.000643 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.143 hours Half-Life from Model Lake : 116.5 hours (4.852 days) Removal In Wastewater Treatment: Total removal: 24.24 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.81 percent Total to Air: 21.34 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.21 17.6 1000 Water 25.6 360 1000 Soil 69.9 720 1000 Sediment 0.207 3.24e+003 0 Persistence Time: 286 hr