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Hexadecyl N-(ethoxycarbonyl)glycinate
CCCCCCCCCCCCCCCCOC(=O)CNC(=O)OCC
InChI=1S/C21H41NO4/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-20(23)19-22-21(24)25-4-2/h3-19H2,1-2H3,(H,22,24)
YHRUFMWZCFHIDR-UHFFFAOYSA-N
CSID:4927415, http://www.chemspider.com/Chemical-Structure.4927415.html (accessed 06:50, Jun 17, 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) = 7.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 403.29 (Adapted Stein & Brown method) Melting Pt (deg C): 70.80 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.56E-006 (Modified Grain method) Subcooled liquid VP: 6.91E-006 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): 0.0008991 log Kow used: 7.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0047638 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.84E-007 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.392E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.85 (KowWin est) Log Kaw used: -4.804 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.654 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9328 Biowin2 (Non-Linear Model) : 0.9907 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7699 (weeks ) Biowin4 (Primary Survey Model) : 4.0033 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7479 Biowin6 (MITI Non-Linear Model): 0.8813 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9729 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): 0.000921 Pa (6.91E-006 mm Hg) Log Koa (Koawin est ): 12.654 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00326 Octanol/air (Koa) model: 1.11 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.105 Mackay model : 0.207 Octanol/air (Koa) model: 0.989 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 31.0459 E-12 cm3/molecule-sec Half-Life = 0.345 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.134 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.156 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8.302E+004 Log Koc: 4.919 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.066E-002 L/mol-sec Kb Half-Life at pH 8: 99.453 days Kb Half-Life at pH 7: 2.723 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.140 (BCF = 138.1) log Kow used: 7.85 (estimated) Volatilization from Water: Henry LC: 3.84E-007 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2941 hours (122.5 days) Half-Life from Model Lake : 3.225E+004 hours (1344 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 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 0.252 8.27 1000 Water 3.73 360 1000 Soil 29.4 720 1000 Sediment 66.6 3.24e+003 0 Persistence Time: 1.27e+003 hr
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