2-Methyl-2-propanyl [4-(2-aminoethyl)phenyl]acetate
CC(C)(C)OC(=O)Cc1ccc(cc1)CCN
InChI=1S/C14H21NO2/c1-14(2,3)17-13(16)10-12-6-4-11(5-7-12)8-9-15/h4-7H,8-10,15H2,1-3H3
CMJIKWRJLCDJQU-UHFFFAOYSA-N
CSID:19125232, http://www.chemspider.com/Chemical-Structure.19125232.html (accessed 13:24, May 28, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 2.79 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 323.23 (Adapted Stein & Brown method) Melting Pt (deg C): 97.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000112 (Modified Grain method) Subcooled liquid VP: 0.000564 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): 1207 log Kow used: 2.79 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 386.07 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.99E-009 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.873E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 2.79 (KowWin est) Log Kaw used: -6.690 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.480 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8889 Biowin2 (Non-Linear Model) : 0.9864 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.4820 (weeks-months) Biowin4 (Primary Survey Model) : 3.4900 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4288 Biowin6 (MITI Non-Linear Model): 0.2713 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0130 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): 0.0752 Pa (0.000564 mm Hg) Log Koa (Koawin est ): 9.480 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 3.99E-005 Octanol/air (Koa) model: 0.000741 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00144 Mackay model : 0.00318 Octanol/air (Koa) model: 0.056 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 38.6211 E-12 cm3/molecule-sec Half-Life = 0.277 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.323 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00231 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2472 Log Koc: 3.393 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 7.729E-002 L/mol-sec Kb Half-Life at pH 8: 103.796 days Kb Half-Life at pH 7: 2.842 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.447 (BCF = 27.97) log Kow used: 2.79 (estimated) Volatilization from Water: Henry LC: 4.99E-009 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.8E+005 hours (7500 days) Half-Life from Model Lake : 1.964E+006 hours (8.182E+004 days) Removal In Wastewater Treatment: Total removal: 4.25 percent Total biodegradation: 0.11 percent Total sludge adsorption: 4.14 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 0.0345 6.65 1000 Water 14.6 900 1000 Soil 85.1 1.8e+003 1000 Sediment 0.212 8.1e+003 0 Persistence Time: 1.6e+003 hr
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