- Charge
N-Ethyl-3-hydroxy-N,N-dimethylanilinium
CC[N+](C)(C)c1cccc(c1)O CopyCopied
InChI=1S/C10H15NO/c1-4-11(2,3)9-6-5-7-10(12)8-9/h5-8H,4H2,1-3H3/p+1 CopyCopied
VWLHWLSRQJQWRG-UHFFFAOYSA-O CopyCopied
CSID:3090, http://www.chemspider.com/Chemical-Structure.3090.html (accessed 14:11, Oct 19, 2019) CopyCopied
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency’s EPISuite™
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = -2.95 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 428.49 (Adapted Stein & Brown method) Melting Pt (deg C): 179.20 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.66E-009 (Modified Grain method) Subcooled liquid VP: 3.08E-007 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): 1e+006 log Kow used: -2.95 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1598 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.676E-015 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -2.95 (KowWin est) Log Kaw used: -14.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.277 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7842 Biowin2 (Non-Linear Model) : 0.8259 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8882 (weeks ) Biowin4 (Primary Survey Model) : 3.6476 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3560 Biowin6 (MITI Non-Linear Model): 0.3631 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1153 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): 4.11E-005 Pa (3.08E-007 mm Hg) Log Koa (Koawin est ): 11.277 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0731 Octanol/air (Koa) model: 0.0465 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.725 Mackay model : 0.854 Octanol/air (Koa) model: 0.788 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.6483 E-12 cm3/molecule-sec Half-Life = 0.574 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.883 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.79 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 269.2 Log Koc: 2.430 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 = 0.500 (BCF = 3.162) log Kow used: -2.95 (estimated) Volatilization from Water: Henry LC: 1.45E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 5.206E+012 hours (2.169E+011 days) Half-Life from Model Lake : 5.68E+013 hours (2.366E+012 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.75 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.54e-008 13.8 1000 Water 39 360 1000 Soil 60.9 720 1000 Sediment 0.0713 3.24e+003 0 Persistence Time: 579 hr
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