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2-[4-(Allyloxy)-3-methoxyphenyl]ethanamine
COc1cc(ccc1OCC=C)CCN
InChI=1S/C12H17NO2/c1-3-8-15-11-5-4-10(6-7-13)9-12(11)14-2/h3-5,9H,1,6-8,13H2,2H3
DVMQMRGYKZBKKX-UHFFFAOYSA-N
Date of deprecation: 13:33, Feb 22, 2024 Reason for deprecation: Deprecate record: Testing Bad record 2
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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) = 1.83 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 306.00 (Adapted Stein & Brown method) Melting Pt (deg C): 86.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000365 (Modified Grain method) Subcooled liquid VP: 0.00142 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): 1.122e+004 log Kow used: 1.83 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 334.23 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Vinyl/Allyl Ethers Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.73E-009 atm-m3/mole Group Method: 1.65E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.872E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.83 (KowWin est) Log Kaw used: -6.817 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.647 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1212 Biowin2 (Non-Linear Model) : 0.9981 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5745 (weeks-months) Biowin4 (Primary Survey Model) : 3.6777 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6060 Biowin6 (MITI Non-Linear Model): 0.5256 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7132 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): 0.189 Pa (0.00142 mm Hg) Log Koa (Koawin est ): 8.647 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.58E-005 Octanol/air (Koa) model: 0.000109 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000572 Mackay model : 0.00127 Octanol/air (Koa) model: 0.00864 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 111.8809 E-12 cm3/molecule-sec Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.147 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec Half-Life = 0.955 Days (at 7E11 mol/cm3) Half-Life = 22.920 Hrs Fraction sorbed to airborne particulates (phi): 0.000919 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1262 Log Koc: 3.101 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 = 0.708 (BCF = 5.105) log Kow used: 1.83 (estimated) Volatilization from Water: Henry LC: 1.65E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5110 hours (212.9 days) Half-Life from Model Lake : 5.587E+004 hours (2328 days) Removal In Wastewater Treatment: Total removal: 2.13 percent Total biodegradation: 0.09 percent Total sludge adsorption: 2.02 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 0.128 2.09 1000 Water 34.1 900 1000 Soil 65.7 1.8e+003 1000 Sediment 0.11 8.1e+003 0 Persistence Time: 773 hr
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