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Diethyl (4-hydroxy-3-oxobutyl)({[(2-methyl-2-propanyl)oxy]carbonyl}amino)malonate
CCOC(=O)C(CCC(=O)CO)(C(=O)OCC)NC(=O)OC(C)(C)C
InChI=1S/C16H27NO8/c1-6-23-12(20)16(13(21)24-7-2,9-8-11(19)10-18)17-14(22)25-15(3,4)5/h18H,6-10H2,1-5H3,(H,17,22)
STDDYGACGLRSEC-UHFFFAOYSA-N
CSID:9200016, http://www.chemspider.com/Chemical-Structure.9200016.html (accessed 00:23, Jul 7, 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) = 1.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.38 (Adapted Stein & Brown method) Melting Pt (deg C): 145.23 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.22E-009 (Modified Grain method) Subcooled liquid VP: 6.99E-008 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): 564 log Kow used: 1.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 8517.8 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.49E-015 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.558E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 1.14 (KowWin est) Log Kaw used: -12.514 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.654 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8011 Biowin2 (Non-Linear Model) : 0.9861 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.3475 (weeks-months) Biowin4 (Primary Survey Model) : 3.7782 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9442 Biowin6 (MITI Non-Linear Model): 0.9075 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0157 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): 9.32E-006 Pa (6.99E-008 mm Hg) Log Koa (Koawin est ): 13.654 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.322 Octanol/air (Koa) model: 11.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.921 Mackay model : 0.963 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.4590 E-12 cm3/molecule-sec Half-Life = 0.740 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.877 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.942 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 10 Log Koc: 1.000 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.169E-002 L/mol-sec Kb Half-Life at pH 8: 1.879 years Kb Half-Life at pH 7: 18.788 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.176 (BCF = 1.5) log Kow used: 1.14 (estimated) Volatilization from Water: Henry LC: 7.49E-015 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.486E+011 hours (6.192E+009 days) Half-Life from Model Lake : 1.621E+012 hours (6.755E+010 days) Removal In Wastewater Treatment: Total removal: 1.90 percent Total biodegradation: 0.09 percent Total sludge adsorption: 1.81 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 1.4e-006 17.8 1000 Water 38.9 900 1000 Soil 61 1.8e+003 1000 Sediment 0.085 8.1e+003 0 Persistence Time: 1.08e+003 hr
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