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- Double-bond stereo
(E)-6-chlorohex-2-enenitrile
ClCCC/C=C/C#N
InChI=1S/C6H8ClN/c7-5-3-1-2-4-6-8/h2,4H,1,3,5H2/b4-2+
DRPHMXCIFLKROI-DUXPYHPUSA-N
CSID:8948315, http://www.chemspider.com/Chemical-Structure.8948315.html (accessed 02:00, Apr 27, 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) = 1.86 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 224.88 (Adapted Stein & Brown method) Melting Pt (deg C): -4.15 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.102 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1299 log Kow used: 1.86 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3472.8 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 : 1.34E-004 atm-m3/mole Group Method: 6.89E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.339E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.86 (KowWin est) Log Kaw used: -2.261 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.121 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8815 Biowin2 (Non-Linear Model) : 0.9813 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6572 (weeks-months) Biowin4 (Primary Survey Model) : 3.4950 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5600 Biowin6 (MITI Non-Linear Model): 0.4316 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7523 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): 12.7 Pa (0.0955 mm Hg) Log Koa (Koawin est ): 4.121 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.36E-007 Octanol/air (Koa) model: 3.24E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 8.51E-006 Mackay model : 1.88E-005 Octanol/air (Koa) model: 2.59E-007 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 11.0229 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 12.2389 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 11.644 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 10.487 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): 1.37E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 96.05 Log Koc: 1.982 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 = 0.731 (BCF = 5.378) log Kow used: 1.86 (estimated) Volatilization from Water: Henry LC: 6.89E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 97.9 hours (4.079 days) Half-Life from Model Lake : 1163 hours (48.48 days) Removal In Wastewater Treatment: Total removal: 2.51 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.03 percent Total to Air: 0.39 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.27 22.7 1000 Water 33.8 900 1000 Soil 64.8 1.8e+003 1000 Sediment 0.112 8.1e+003 0 Persistence Time: 733 hr
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