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Dodecyl 3-oxobutanoate
CCCCCCCCCCCCOC(=O)CC(=O)C
InChI=1S/C16H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-19-16(18)14-15(2)17/h3-14H2,1-2H3
KCHWKBCUPLJWJA-UHFFFAOYSA-N
CSID:94065, http://www.chemspider.com/Chemical-Structure.94065.html (accessed 04:22, May 6, 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) = 4.71 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 336.56 (Adapted Stein & Brown method) Melting Pt (deg C): 86.02 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.13E-005 (Modified Grain method) Subcooled liquid VP: 0.000274 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): 1.734 log Kow used: 4.71 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.6861 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.66E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.463E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.71 (KowWin est) Log Kaw used: -3.964 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.674 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9082 Biowin2 (Non-Linear Model) : 0.9904 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0177 (weeks ) Biowin4 (Primary Survey Model) : 3.9334 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9629 Biowin6 (MITI Non-Linear Model): 0.9605 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4511 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): 0.0365 Pa (0.000274 mm Hg) Log Koa (Koawin est ): 8.674 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.21E-005 Octanol/air (Koa) model: 0.000116 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00296 Mackay model : 0.00653 Octanol/air (Koa) model: 0.00919 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 16.1908 E-12 cm3/molecule-sec Half-Life = 0.661 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.927 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00474 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 869.9 Log Koc: 2.939 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.037E-001 L/mol-sec Kb Half-Life at pH 8: 39.390 days Kb Half-Life at pH 7: 1.078 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.925 (BCF = 84.13) log Kow used: 4.71 (estimated) Volatilization from Water: Henry LC: 2.66E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 363.6 hours (15.15 days) Half-Life from Model Lake : 4105 hours (171 days) Removal In Wastewater Treatment: Total removal: 66.47 percent Total biodegradation: 0.60 percent Total sludge adsorption: 65.82 percent Total to Air: 0.05 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.14 15.9 1000 Water 20.4 360 1000 Soil 66 720 1000 Sediment 12.4 3.24e+003 0 Persistence Time: 534 hr
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