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Diethyl ethyl(3-methylbutyl)malonate
CCC(CCC(C)C)(C(=O)OCC)C(=O)OCC
InChI=1S/C14H26O4/c1-6-14(10-9-11(4)5,12(15)17-7-2)13(16)18-8-3/h11H,6-10H2,1-5H3
BSPKCYBRFKQSDQ-UHFFFAOYSA-N
CSID:59551, http://www.chemspider.com/Chemical-Structure.59551.html (accessed 08:04, May 13, 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) = 4.15 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 268.36 (Adapted Stein & Brown method) Melting Pt (deg C): -20.25 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0101 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 6.083 log Kow used: 4.15 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 26.039 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.35E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 5.644E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.15 (KowWin est) Log Kaw used: -3.660 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.810 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7890 Biowin2 (Non-Linear Model) : 0.9969 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6965 (weeks-months) Biowin4 (Primary Survey Model) : 3.7795 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8971 Biowin6 (MITI Non-Linear Model): 0.9244 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4118 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): 1.37 Pa (0.0103 mm Hg) Log Koa (Koawin est ): 7.810 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.18E-006 Octanol/air (Koa) model: 1.58E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.89E-005 Mackay model : 0.000175 Octanol/air (Koa) model: 0.00127 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 10.1863 E-12 cm3/molecule-sec Half-Life = 1.050 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 12.600 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000127 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 311.4 Log Koc: 2.493 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: 1.880 years Kb Half-Life at pH 7: 18.796 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.495 (BCF = 312.4) log Kow used: 4.15 (estimated) Volatilization from Water: Henry LC: 5.35E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 177.5 hours (7.398 days) Half-Life from Model Lake : 2072 hours (86.32 days) Removal In Wastewater Treatment: Total removal: 37.49 percent Total biodegradation: 0.38 percent Total sludge adsorption: 36.93 percent Total to Air: 0.19 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.793 25.2 1000 Water 16.3 900 1000 Soil 77.5 1.8e+003 1000 Sediment 5.45 8.1e+003 0 Persistence Time: 1.12e+003 hr
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