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2-(Dimethylamino)ethyl 3-[4-hydroxy-3,5-bis(2-methyl-2-propanyl)phenyl]propanoate
CC(C)(C)c1cc(cc(c1O)C(C)(C)C)CCC(=O)OCCN(C)C
InChI=1S/C21H35NO3/c1-20(2,3)16-13-15(14-17(19(16)24)21(4,5)6)9-10-18(23)25-12-11-22(7)8/h13-14,24H,9-12H2,1-8H3
OMLNFJPOANEAKR-UHFFFAOYSA-N
CSID:2118088, http://www.chemspider.com/Chemical-Structure.2118088.html (accessed 08:24, May 20, 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) = 4.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 409.64 (Adapted Stein & Brown method) Melting Pt (deg C): 159.64 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.06E-008 (Modified Grain method) Subcooled liquid VP: 9.75E-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): 20.88 log Kow used: 4.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.322 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Phenols Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.58E-012 atm-m3/mole Group Method: 9.96E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.942E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.76 (KowWin est) Log Kaw used: -9.455 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 14.215 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3527 Biowin2 (Non-Linear Model) : 0.1132 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8695 (months ) Biowin4 (Primary Survey Model) : 2.9487 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2430 Biowin6 (MITI Non-Linear Model): 0.0426 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -1.5259 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): 0.00013 Pa (9.75E-007 mm Hg) Log Koa (Koawin est ): 14.215 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0231 Octanol/air (Koa) model: 40.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.455 Mackay model : 0.649 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 99.8901 E-12 cm3/molecule-sec Half-Life = 0.107 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.285 Hrs Ozone Reaction: No Ozone Reaction Estimation Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.552 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9.133E+004 Log Koc: 4.961 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.066E-001 L/mol-sec Kb Half-Life at pH 8: 75.263 days Kb Half-Life at pH 7: 2.061 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.514 (BCF = 326.3) log Kow used: 4.76 (estimated) Volatilization from Water: Henry LC: 9.96E-013 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.099E+009 hours (4.579E+007 days) Half-Life from Model Lake : 1.199E+010 hours (4.995E+008 days) Removal In Wastewater Treatment: Total removal: 68.67 percent Total biodegradation: 0.61 percent Total sludge adsorption: 68.06 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 8.47e-006 2.57 1000 Water 6.99 1.44e+003 1000 Soil 80.5 2.88e+003 1000 Sediment 12.5 1.3e+004 0 Persistence Time: 3.26e+003 hr
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