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2-(2-Butoxy-3-methoxyphenyl)ethanamine
CCCCOc1c(cccc1OC)CCN
InChI=1S/C13H21NO2/c1-3-4-10-16-13-11(8-9-14)6-5-7-12(13)15-2/h5-7H,3-4,8-10,14H2,1-2H3
YBDUSQONCLVACJ-UHFFFAOYSA-N
Date of deprecation: 14:32, Nov 7, 2014 Reason for deprecation: Deprecate record: there are no supporting data sources.
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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) = 2.46 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 320.86 (Adapted Stein & Brown method) Melting Pt (deg C): 96.55 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00013 (Modified Grain method) Subcooled liquid VP: 0.00064 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): 2689 log Kow used: 2.46 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 101.06 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.65E-009 atm-m3/mole Group Method: 3.22E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.421E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.46 (KowWin est) Log Kaw used: -6.566 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.026 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2220 Biowin2 (Non-Linear Model) : 0.9996 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8374 (weeks ) Biowin4 (Primary Survey Model) : 3.9236 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6390 Biowin6 (MITI Non-Linear Model): 0.6064 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5884 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): 0.0853 Pa (0.00064 mm Hg) Log Koa (Koawin est ): 9.026 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.52E-005 Octanol/air (Koa) model: 0.000261 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00127 Mackay model : 0.0028 Octanol/air (Koa) model: 0.0204 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 92.2283 E-12 cm3/molecule-sec Half-Life = 0.116 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.392 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00204 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2377 Log Koc: 3.376 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 = 1.191 (BCF = 15.53) log Kow used: 2.46 (estimated) Volatilization from Water: Henry LC: 3.22E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2719 hours (113.3 days) Half-Life from Model Lake : 2.978E+004 hours (1241 days) Removal In Wastewater Treatment: Total removal: 3.01 percent Total biodegradation: 0.10 percent Total sludge adsorption: 2.89 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 0.281 2.78 1000 Water 27.4 360 1000 Soil 72.2 720 1000 Sediment 0.179 3.24e+003 0 Persistence Time: 450 hr
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