- Charge
4-Ethyl-1-tetradecylpyridinium
CCCCCCCCCCCCCC[n+]1ccc(cc1)CC
InChI=1S/C21H38N/c1-3-5-6-7-8-9-10-11-12-13-14-15-18-22-19-16-21(4-2)17-20-22/h16-17,19-20H,3-15,18H2,1-2H3/q+1
IAWHLWBVNHODET-UHFFFAOYSA-N
CSID:2339848, http://www.chemspider.com/Chemical-Structure.2339848.html (accessed 12:07, Apr 20, 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) = 8.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 376.52 (Adapted Stein & Brown method) Melting Pt (deg C): 120.52 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.46E-006 (Modified Grain method) Subcooled liquid VP: 3.07E-005 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): 0.0003708 log Kow used: 8.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0041132 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.77E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.739E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.77 (KowWin est) Log Kaw used: -0.445 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.215 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7657 Biowin2 (Non-Linear Model) : 0.7512 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7497 (weeks-months) Biowin4 (Primary Survey Model) : 3.6089 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4265 Biowin6 (MITI Non-Linear Model): 0.4285 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1936 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.00409 Pa (3.07E-005 mm Hg) Log Koa (Koawin est ): 9.215 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000733 Octanol/air (Koa) model: 0.000403 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0258 Mackay model : 0.0554 Octanol/air (Koa) model: 0.0312 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.0291 E-12 cm3/molecule-sec Half-Life = 0.534 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.408 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0406 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5.009E+005 Log Koc: 5.700 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 = 0.879 (BCF = 7.567) log Kow used: 8.77 (estimated) Volatilization from Water: Henry LC: 0.00877 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.897 hours Half-Life from Model Lake : 167 hours (6.959 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.24 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.165 12.8 1000 Water 1.9 900 1000 Soil 28.2 1.8e+003 1000 Sediment 69.8 8.1e+003 0 Persistence Time: 3.11e+003 hr
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