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Butyl 2-(methylamino)benzoate
CCCCOC(=O)c1ccccc1NC
InChI=1S/C12H17NO2/c1-3-4-9-15-12(14)10-7-5-6-8-11(10)13-2/h5-8,13H,3-4,9H2,1-2H3
FDQBIXWYPOVREH-UHFFFAOYSA-N
CSID:530318, http://www.chemspider.com/Chemical-Structure.530318.html (accessed 01:02, Jul 6, 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) = 4.29 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 298.30 (Adapted Stein & Brown method) Melting Pt (deg C): 73.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.000749 (Modified Grain method) Subcooled liquid VP: 0.00214 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): 8.787 log Kow used: 4.29 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 91.479 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.30E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.325E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.29 (KowWin est) Log Kaw used: -5.589 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.879 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6977 Biowin2 (Non-Linear Model) : 0.9834 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0447 (weeks ) Biowin4 (Primary Survey Model) : 3.9383 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4635 Biowin6 (MITI Non-Linear Model): 0.3940 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0505 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): 0.285 Pa (0.00214 mm Hg) Log Koa (Koawin est ): 9.879 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.05E-005 Octanol/air (Koa) model: 0.00186 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00038 Mackay model : 0.00084 Octanol/air (Koa) model: 0.129 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 19.6219 E-12 cm3/molecule-sec Half-Life = 0.545 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.541 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00061 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 195.1 Log Koc: 2.290 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.204E-002 L/mol-sec Kb Half-Life at pH 8: 250.370 days Kb Half-Life at pH 7: 6.855 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.600 (BCF = 397.9) log Kow used: 4.29 (estimated) Volatilization from Water: Henry LC: 6.3E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.338E+004 hours (557.5 days) Half-Life from Model Lake : 1.461E+005 hours (6087 days) Removal In Wastewater Treatment: Total removal: 44.73 percent Total biodegradation: 0.44 percent Total sludge adsorption: 44.29 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 0.519 13.1 1000 Water 18.9 360 1000 Soil 76 720 1000 Sediment 4.55 3.24e+003 0 Persistence Time: 616 hr
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