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Diethyl butyl(methyl)malonate
CCCCC(C)(C(=O)OCC)C(=O)OCC
InChI=1S/C12H22O4/c1-5-8-9-12(4,10(13)15-6-2)11(14)16-7-3/h5-9H2,1-4H3
VRSFJMZKROGYJJ-UHFFFAOYSA-N
CSID:37711, http://www.chemspider.com/Chemical-Structure.37711.html (accessed 08:19, Apr 24, 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) = 3.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 244.39 (Adapted Stein & Brown method) Melting Pt (deg C): -31.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.0367 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 51.82 log Kow used: 3.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 164.24 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.03E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.146E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.24 (KowWin est) Log Kaw used: -3.907 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.147 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9108 Biowin2 (Non-Linear Model) : 0.9997 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0569 (weeks ) Biowin4 (Primary Survey Model) : 4.0890 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.0308 Biowin6 (MITI Non-Linear Model): 0.9675 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3395 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): 4.73 Pa (0.0355 mm Hg) Log Koa (Koawin est ): 7.147 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 6.34E-007 Octanol/air (Koa) model: 3.44E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 2.29E-005 Mackay model : 5.07E-005 Octanol/air (Koa) model: 0.000275 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 7.6328 E-12 cm3/molecule-sec Half-Life = 1.401 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 16.816 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 3.68E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 101.4 Log Koc: 2.006 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.250E-004 L/mol-sec Kb Half-Life at pH 8: 51.673 years Kb Half-Life at pH 7: 516.728 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.795 (BCF = 62.38) log Kow used: 3.24 (estimated) Volatilization from Water: Henry LC: 3.03E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 294.8 hours (12.28 days) Half-Life from Model Lake : 3343 hours (139.3 days) Removal In Wastewater Treatment: Total removal: 8.49 percent Total biodegradation: 0.15 percent Total sludge adsorption: 8.18 percent Total to Air: 0.16 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 2.21 33.6 1000 Water 24.3 360 1000 Soil 72.9 720 1000 Sediment 0.642 3.24e+003 0 Persistence Time: 479 hr
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