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2-Tridecenenitrile
CCCCCCCCCCC=CC#N
InChI=1S/C13H23N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14/h11-12H,2-10H2,1H3
WKSPQBFDRTUGEF-UHFFFAOYSA-N
CSID:82001, http://www.chemspider.com/Chemical-Structure.82001.html (accessed 00:39, 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) = 5.04 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 297.46 (Adapted Stein & Brown method) Melting Pt (deg C): 32.27 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00192 (Modified Grain method) Subcooled liquid VP: 0.00223 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 1.271 log Kow used: 5.04 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.8723 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 : 2.76E-003 atm-m3/mole Group Method: 3.62E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.843E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.04 (KowWin est) Log Kaw used: -0.948 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.988 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0709 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9879 (weeks ) Biowin4 (Primary Survey Model) : 3.7727 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6662 Biowin6 (MITI Non-Linear Model): 0.7540 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5256 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): 0.297 Pa (0.00223 mm Hg) Log Koa (Koawin est ): 5.988 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.01E-005 Octanol/air (Koa) model: 2.39E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000364 Mackay model : 0.000807 Octanol/air (Koa) model: 1.91E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.3803 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 22.5963 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 6.003 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 5.680 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.028438 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): 0.000585 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3781 Log Koc: 3.578 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 = 2.182 (BCF = 152.1) log Kow used: 5.04 (estimated) Volatilization from Water: Henry LC: 0.00362 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.644 hours Half-Life from Model Lake : 134.5 hours (5.605 days) Removal In Wastewater Treatment: Total removal: 85.30 percent Total biodegradation: 0.52 percent Total sludge adsorption: 69.24 percent Total to Air: 15.55 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.42 11.9 1000 Water 12.7 360 1000 Soil 70.1 720 1000 Sediment 15.8 3.24e+003 0 Persistence Time: 487 hr
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