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2-(Diethylamino)ethyl 4-butoxybenzoate
CCCCOc1ccc(cc1)C(=O)OCCN(CC)CC
InChI=1S/C17H27NO3/c1-4-7-13-20-16-10-8-15(9-11-16)17(19)21-14-12-18(5-2)6-3/h8-11H,4-7,12-14H2,1-3H3
QNIUOGIMJWORNZ-UHFFFAOYSA-N
CSID:15997, http://www.chemspider.com/Chemical-Structure.15997.html (accessed 17:52, Apr 29, 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) = 4.06 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 363.64 (Adapted Stein & Brown method) Melting Pt (deg C): 113.83 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.7E-006 (Modified Grain method) MP (exp database): 146 deg C Subcooled liquid VP: 6.25E-005 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): 46.42 log Kow used: 4.06 (estimated) no-melting pt equation used Water Sol (Exper. database match) = 38.1 mg/L ( deg C) Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 27.118 mg/L Wat Sol (Exper. database match) = 38.10 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992) ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aliphatic Amines Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.57E-009 atm-m3/mole Group Method: 2.81E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.077E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.06 (KowWin est) Log Kaw used: -6.643 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.703 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8171 Biowin2 (Non-Linear Model) : 0.9918 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6764 (weeks-months) Biowin4 (Primary Survey Model) : 3.7116 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.6734 Biowin6 (MITI Non-Linear Model): 0.6294 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.6451 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): 0.00833 Pa (6.25E-005 mm Hg) Log Koa (Koawin est ): 10.703 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00036 Octanol/air (Koa) model: 0.0124 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0128 Mackay model : 0.028 Octanol/air (Koa) model: 0.498 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 115.5254 E-12 cm3/molecule-sec Half-Life = 0.093 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.111 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0204 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5317 Log Koc: 3.726 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.065E-002 L/mol-sec Kb Half-Life at pH 8: 2.062 years Kb Half-Life at pH 7: 20.625 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.428 (BCF = 267.7) log Kow used: 4.06 (estimated) Volatilization from Water: Henry LC: 2.81E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.569E+004 hours (1487 days) Half-Life from Model Lake : 3.895E+005 hours (1.623E+004 days) Removal In Wastewater Treatment: Total removal: 32.88 percent Total biodegradation: 0.34 percent Total sludge adsorption: 32.54 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 0.064 2.22 1000 Water 15 900 1000 Soil 80.8 1.8e+003 1000 Sediment 4.08 8.1e+003 0 Persistence Time: 1.27e+003 hr
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