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5-[Decyl(2-hydroxyethyl)amino]-5-oxopentanoic acid
CCCCCCCCCCN(CCO)C(=O)CCCC(=O)O
InChI=1S/C17H33NO4/c1-2-3-4-5-6-7-8-9-13-18(14-15-19)16(20)11-10-12-17(21)22/h19H,2-15H2,1H3,(H,21,22)
SJXXNLNIULHEEC-UHFFFAOYSA-N
CSID:3272130, http://www.chemspider.com/Chemical-Structure.3272130.html (accessed 11:06, Apr 23, 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) = 3.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 469.62 (Adapted Stein & Brown method) Melting Pt (deg C): 197.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.4E-011 (Modified Grain method) Subcooled liquid VP: 1.56E-009 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): 18.52 log Kow used: 3.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 258.43 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.39E-016 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.379E-013 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.20 (KowWin est) Log Kaw used: -13.746 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 16.946 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1474 Biowin2 (Non-Linear Model) : 0.9920 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2708 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3821 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9348 Biowin6 (MITI Non-Linear Model): 0.9224 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5543 Ready Biodegradability Prediction: YES Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 2.08E-007 Pa (1.56E-009 mm Hg) Log Koa (Koawin est ): 16.946 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 14.4 Octanol/air (Koa) model: 2.17E+004 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.998 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 46.5123 E-12 cm3/molecule-sec Half-Life = 0.230 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.760 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 86.34 Log Koc: 1.936 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 = 0.500 (BCF = 3.162) log Kow used: 3.20 (estimated) Volatilization from Water: Henry LC: 4.39E-016 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.369E+012 hours (9.87E+010 days) Half-Life from Model Lake : 2.584E+013 hours (1.077E+012 days) Removal In Wastewater Treatment: Total removal: 7.80 percent Total biodegradation: 0.14 percent Total sludge adsorption: 7.66 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 9.59e-006 5.52 1000 Water 18.5 208 1000 Soil 81.2 416 1000 Sediment 0.326 1.87e+003 0 Persistence Time: 464 hr
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