Undecanenitrile
CCCCCCCCCCC#N
InChI=1S/C11H21N/c1-2-3-4-5-6-7-8-9-10-11-12/h2-10H2,1H3
SZKKNEOUHLFYNA-UHFFFAOYSA-N
CSID:15853, http://www.chemspider.com/Chemical-Structure.15853.html (accessed 00:08, Mar 29, 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) = 4.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 260.80 (Adapted Stein & Brown method) Melting Pt (deg C): 22.09 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0232 (Mean VP of Antoine & Grain methods) BP (exp database): 253 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 7.695 log Kow used: 4.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 13.323 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.91E-004 atm-m3/mole Group Method: 6.00E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 6.637E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.27 (KowWin est) Log Kaw used: -1.796 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.066 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0833 Biowin2 (Non-Linear Model) : 0.9992 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0454 (weeks ) Biowin4 (Primary Survey Model) : 3.8102 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7312 Biowin6 (MITI Non-Linear Model): 0.8599 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6727 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): 3.04 Pa (0.0228 mm Hg) Log Koa (Koawin est ): 6.066 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 9.87E-007 Octanol/air (Koa) model: 2.86E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 3.56E-005 Mackay model : 7.89E-005 Octanol/air (Koa) model: 2.29E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.1505 E-12 cm3/molecule-sec Half-Life = 1.054 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.645 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 5.73E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1111 Log Koc: 3.046 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 = 1.591 (BCF = 39.02) log Kow used: 4.27 (estimated) Volatilization from Water: Henry LC: 0.0006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.582 hours Half-Life from Model Lake : 136.6 hours (5.693 days) Removal In Wastewater Treatment: Total removal: 52.51 percent Total biodegradation: 0.37 percent Total sludge adsorption: 40.34 percent Total to Air: 11.80 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.79 25.3 1000 Water 16.1 360 1000 Soil 77.4 720 1000 Sediment 3.7 3.24e+003 0 Persistence Time: 441 hr
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