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1-(2-Oxooctyl)pyridinium
CCCCCCC(=O)C[n+]1ccccc1
InChI=1S/C13H20NO/c1-2-3-4-6-9-13(15)12-14-10-7-5-8-11-14/h5,7-8,10-11H,2-4,6,9,12H2,1H3/q+1
HHYQVTIWEXTTJG-UHFFFAOYSA-N
CSID:204474, http://www.chemspider.com/Chemical-Structure.204474.html (accessed 12:27, May 9, 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) = 2.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 301.32 (Adapted Stein & Brown method) Melting Pt (deg C): 72.19 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000652 (Modified Grain method) Subcooled liquid VP: 0.00182 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): 185.7 log Kow used: 2.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2104.9 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.17E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 9.531E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.74 (KowWin est) Log Kaw used: -4.768 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.508 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7646 Biowin2 (Non-Linear Model) : 0.8130 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0191 (weeks ) Biowin4 (Primary Survey Model) : 3.7969 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5541 Biowin6 (MITI Non-Linear Model): 0.6457 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2743 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): 0.243 Pa (0.00182 mm Hg) Log Koa (Koawin est ): 7.508 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.24E-005 Octanol/air (Koa) model: 7.91E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000446 Mackay model : 0.000988 Octanol/air (Koa) model: 0.000632 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.5547 E-12 cm3/molecule-sec Half-Life = 1.013 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.161 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000717 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1866 Log Koc: 3.271 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 = 1.410 (BCF = 25.68) log Kow used: 2.74 (estimated) Volatilization from Water: Henry LC: 4.17E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2018 hours (84.09 days) Half-Life from Model Lake : 2.214E+004 hours (922.4 days) Removal In Wastewater Treatment: Total removal: 4.02 percent Total biodegradation: 0.11 percent Total sludge adsorption: 3.89 percent Total to Air: 0.02 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.48 24.3 1000 Water 24.3 360 1000 Soil 73.9 720 1000 Sediment 0.254 3.24e+003 0 Persistence Time: 502 hr
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