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(E)-(7-Cyanoheptylidene)(methyl)oxonium
C/[O+]=C/CCCCCCC#N
InChI=1S/C9H16NO/c1-11-9-7-5-3-2-4-6-8-10/h9H,2-7H2,1H3/q+1
LAFRCJCNFAEEDO-UHFFFAOYSA-N
CSID:17299576, http://www.chemspider.com/Chemical-Structure.17299576.html (accessed 13:22, May 12, 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) = 2.36 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 228.01 (Adapted Stein & Brown method) Melting Pt (deg C): -0.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0867 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 379.1 log Kow used: 2.36 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 148.54 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : Incomplete Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.641E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Can Not Estimate (can not calculate HenryLC) Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9811 Biowin2 (Non-Linear Model) : 0.9958 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7760 (weeks ) Biowin4 (Primary Survey Model) : 3.5600 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5712 Biowin6 (MITI Non-Linear Model): 0.6908 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7466 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): 10.9 Pa (0.0815 mm Hg) Log Koa (): not available Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.76E-007 Octanol/air (Koa) model: not available Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 9.97E-006 Mackay model : 2.21E-005 Octanol/air (Koa) model: not available Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 9.0794 E-12 cm3/molecule-sec Half-Life = 1.178 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 14.137 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.6E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 602.6 Log Koc: 2.780 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 = 1.119 (BCF = 13.16) log Kow used: 2.36 (estimated) Volatilization from Water: Henry LC: 4.64E-005 atm-m3/mole (calculated from VP/WS) Half-Life from Model River: 16.93 hours Half-Life from Model Lake : 288.9 hours (12.04 days) Removal In Wastewater Treatment: Total removal: 5.12 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.61 percent Total to Air: 2.42 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.8 28.3 1000 Water 26.8 360 1000 Soil 70.3 720 1000 Sediment 0.15 3.24e+003 0 Persistence Time: 412 hr
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