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- Non-standard isotope
(8,8-~2~H_2_)Octanenitrile
[2H]C([2H])CCCCCCC#N
InChI=1S/C8H15N/c1-2-3-4-5-6-7-8-9/h2-7H2,1H3/i1D2
YSIMAPNUZAVQER-DICFDUPASA-N
CSID:8572295, http://www.chemspider.com/Chemical-Structure.8572295.html (accessed 05:28, Jun 1, 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) = 2.80 Log Kow (Exper. database match) = 2.75 Exper. Ref: Tanii,H & Hashimoto,K (1984) Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 205.95 (Adapted Stein & Brown method) Melting Pt (deg C): -10.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.278 (Mean VP of Antoine & Grain methods) MP (exp database): -45.6 deg C BP (exp database): 205.2 deg C VP (exp database): 3.90E-01 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 233.7 log Kow used: 2.75 (expkow database) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 407.23 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.67E-004 atm-m3/mole Group Method: 2.13E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.960E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.75 (exp database) Log Kaw used: -2.166 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 4.916 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1034 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1384 (weeks ) Biowin4 (Primary Survey Model) : 3.8710 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7082 Biowin6 (MITI Non-Linear Model): 0.8508 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5947 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): 52 Pa (0.39 mm Hg) Log Koa (Koawin est ): 4.916 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.77E-008 Octanol/air (Koa) model: 2.02E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.08E-006 Mackay model : 4.62E-006 Octanol/air (Koa) model: 1.62E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 5.9114 E-12 cm3/molecule-sec Half-Life = 1.809 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 21.713 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.35E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 177.1 Log Koc: 2.248 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 = 1.418 (BCF = 26.15) log Kow used: 2.75 (expkow database) Volatilization from Water: Henry LC: 0.000213 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4.218 hours Half-Life from Model Lake : 139.8 hours (5.827 days) Removal In Wastewater Treatment: Total removal: 12.87 percent Total biodegradation: 0.10 percent Total sludge adsorption: 3.71 percent Total to Air: 9.06 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 4.65 43.4 1000 Water 21.9 360 1000 Soil 73.3 720 1000 Sediment 0.232 3.24e+003 0 Persistence Time: 392 hr
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