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3-(3-Allyl-1-methyl-3-pyrrolidinyl)phenol
CN1CCC(C1)(CC=C)c2cccc(c2)O
InChI=1S/C14H19NO/c1-3-7-14(8-9-15(2)11-14)12-5-4-6-13(16)10-12/h3-6,10,16H,1,7-9,11H2,2H3
QJBSWGUVFSZSSA-UHFFFAOYSA-N
CSID:188416, http://www.chemspider.com/Chemical-Structure.188416.html (accessed 19:51, Apr 26, 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) = 3.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 323.42 (Adapted Stein & Brown method) Melting Pt (deg C): 110.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.41E-005 (Modified Grain method) Subcooled liquid VP: 0.000168 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): 2872 log Kow used: 3.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3261.6 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.16E-010 atm-m3/mole Group Method: 3.22E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.399E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.14 (KowWin est) Log Kaw used: -7.769 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.909 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3707 Biowin2 (Non-Linear Model) : 0.0425 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3084 (weeks-months) Biowin4 (Primary Survey Model) : 3.1325 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2731 Biowin6 (MITI Non-Linear Model): 0.1218 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5082 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): 0.0224 Pa (0.000168 mm Hg) Log Koa (Koawin est ): 10.909 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000134 Octanol/air (Koa) model: 0.0199 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00481 Mackay model : 0.0106 Octanol/air (Koa) model: 0.614 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 182.8578 E-12 cm3/molecule-sec Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.702 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 Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.00771 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.109E+004 Log Koc: 4.324 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 = 1.717 (BCF = 52.14) log Kow used: 3.14 (estimated) Volatilization from Water: Henry LC: 3.22E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 2.68E+007 hours (1.117E+006 days) Half-Life from Model Lake : 2.924E+008 hours (1.218E+007 days) Removal In Wastewater Treatment: Total removal: 7.07 percent Total biodegradation: 0.13 percent Total sludge adsorption: 6.94 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 0.000244 1.32 1000 Water 12.4 900 1000 Soil 87.2 1.8e+003 1000 Sediment 0.387 8.1e+003 0 Persistence Time: 1.8e+003 hr
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