Valeronitrile
CCCCC#N
InChI=1S/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3
RFFFKMOABOFIDF-UHFFFAOYSA-N
CSID:7770, http://www.chemspider.com/Chemical-Structure.7770.html (accessed 22:08, 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) = 1.33 Log Kow (Exper. database match) = 1.12 Exper. Ref: Hansch,C et al. (1995) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 142.97 (Adapted Stein & Brown method) Melting Pt (deg C): -46.12 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.99 (Mean VP of Antoine & Grain methods) MP (exp database): -96.2 deg C BP (exp database): 141.3 deg C VP (exp database): 7.30E+00 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 7746 log Kow used: 1.12 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 11041 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.15E-005 atm-m3/mole Group Method: 7.56E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.459E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.12 (exp database) Log Kaw used: -2.534 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 3.654 Log Koa (experimental database): 3.600 Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1234 Biowin2 (Non-Linear Model) : 0.9998 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2314 (weeks ) Biowin4 (Primary Survey Model) : 3.9317 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6851 Biowin6 (MITI Non-Linear Model): 0.8412 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5168 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): 973 Pa (7.3 mm Hg) Log Koa (Exp database): 3.600 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.08E-009 Octanol/air (Koa) model: 9.77E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.11E-007 Mackay model : 2.47E-007 Octanol/air (Koa) model: 7.82E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.6722 E-12 cm3/molecule-sec Half-Life = 6.396 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 76.755 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.79E-007 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 28.23 Log Koc: 1.451 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 = 0.162 (BCF = 1.453) log Kow used: 1.12 (expkow database) Volatilization from Water: Henry LC: 7.56E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 7.991 hours Half-Life from Model Lake : 163.6 hours (6.818 days) Removal In Wastewater Treatment: Total removal: 5.65 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 3.81 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 11.7 154 1000 Water 40.9 360 1000 Soil 47.3 720 1000 Sediment 0.0841 3.24e+003 0 Persistence Time: 298 hr
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