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2-Amino-1-(3,4-dimethoxyphenyl)-1-propanol
CC(C(c1ccc(c(c1)OC)OC)O)N
InChI=1S/C11H17NO3/c1-7(12)11(13)8-4-5-9(14-2)10(6-8)15-3/h4-7,11,13H,12H2,1-3H3
JTIPLNDENHDFNZ-UHFFFAOYSA-N
Date of deprecation: 12:13, May 21, 2015 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) = -0.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 323.72 (Adapted Stein & Brown method) Melting Pt (deg C): 100.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 5.38E-006 (Modified Grain method) Subcooled liquid VP: 2.92E-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): 5.112e+005 log Kow used: -0.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.8615e+005 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Benzyl Alcohols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.38E-013 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.925E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: -0.14 (KowWin est) Log Kaw used: -11.249 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.109 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2233 Biowin2 (Non-Linear Model) : 0.9988 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8005 (weeks ) Biowin4 (Primary Survey Model) : 3.8699 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6340 Biowin6 (MITI Non-Linear Model): 0.5922 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8444 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): 0.00389 Pa (2.92E-005 mm Hg) Log Koa (Koawin est ): 11.109 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000771 Octanol/air (Koa) model: 0.0316 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0271 Mackay model : 0.0581 Octanol/air (Koa) model: 0.716 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 97.6404 E-12 cm3/molecule-sec Half-Life = 0.110 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.315 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0426 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 29.29 Log Koc: 1.467 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: -0.14 (estimated) Volatilization from Water: Henry LC: 1.38E-013 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 6.167E+009 hours (2.569E+008 days) Half-Life from Model Lake : 6.727E+010 hours (2.803E+009 days) Removal In Wastewater Treatment: Total removal: 1.85 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.76 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 3.34e-006 2.63 1000 Water 38.6 360 1000 Soil 61.3 720 1000 Sediment 0.0711 3.24e+003 0 Persistence Time: 581 hr
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