1-Cyclopentene-1-carbonitrile
C1CC=C(C1)C#N
InChI=1S/C6H7N/c7-5-6-3-1-2-4-6/h3H,1-2,4H2
XBVZRFXCDCYXAX-UHFFFAOYSA-N
CSID:121459, http://www.chemspider.com/Chemical-Structure.121459.html (accessed 00:50, 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) = 1.55 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 179.42 (Adapted Stein & Brown method) Melting Pt (deg C): -15.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.993 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 3165 log Kow used: 1.55 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 20088 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 : 1.98E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.845E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.55 (KowWin est) Log Kaw used: -2.092 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.642 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0102 Biowin2 (Non-Linear Model) : 0.9982 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9110 (weeks ) Biowin4 (Primary Survey Model) : 3.6482 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5721 Biowin6 (MITI Non-Linear Model): 0.6919 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4025 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): 120 Pa (0.902 mm Hg) Log Koa (Koawin est ): 3.642 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.49E-008 Octanol/air (Koa) model: 1.08E-009 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.01E-007 Mackay model : 2E-006 Octanol/air (Koa) model: 8.61E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.2788 E-12 cm3/molecule-sec Half-Life = 0.657 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.885 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 0.369687 E-17 cm3/molecule-sec Half-Life = 3.100 Days (at 7E11 mol/cm3) Half-Life = 74.398 Hrs Fraction sorbed to airborne particulates (phi): 1.45E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 53.21 Log Koc: 1.726 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 = 0.492 (BCF = 3.103) log Kow used: 1.55 (estimated) Volatilization from Water: Henry LC: 0.000198 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.838 hours Half-Life from Model Lake : 122.8 hours (5.116 days) Removal In Wastewater Treatment: Total removal: 10.58 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 percent Total to Air: 8.73 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.14 13 1000 Water 41.3 360 1000 Soil 54.5 720 1000 Sediment 0.101 3.24e+003 0 Persistence Time: 230 hr
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