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Dodecyl (4-acetoacetylphenoxy)acetate
CCCCCCCCCCCCOC(=O)COc1ccc(cc1)C(=O)CC(=O)C
InChI=1S/C24H36O5/c1-3-4-5-6-7-8-9-10-11-12-17-28-24(27)19-29-22-15-13-21(14-16-22)23(26)18-20(2)25/h13-16H,3-12,17-19H2,1-2H3
AKATWDMRLRLIRX-UHFFFAOYSA-N
CSID:2288846, http://www.chemspider.com/Chemical-Structure.2288846.html (accessed 11:11, May 4, 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) = 5.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 478.92 (Adapted Stein & Brown method) Melting Pt (deg C): 190.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.7E-009 (Modified Grain method) Subcooled liquid VP: 9.33E-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): 0.04468 log Kow used: 5.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.043631 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Diketones Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.49E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.025E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.63 (KowWin est) Log Kaw used: -8.215 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.845 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9831 Biowin2 (Non-Linear Model) : 0.9893 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6406 (weeks-months) Biowin4 (Primary Survey Model) : 3.7948 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9591 Biowin6 (MITI Non-Linear Model): 0.9157 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1186 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): 1.24E-005 Pa (9.33E-008 mm Hg) Log Koa (Koawin est ): 13.845 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.241 Octanol/air (Koa) model: 17.2 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.897 Mackay model : 0.951 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 37.8681 E-12 cm3/molecule-sec Half-Life = 0.282 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.389 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.924 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4293 Log Koc: 3.633 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.590E+000 L/mol-sec Kb Half-Life at pH 8: 5.046 days Kb Half-Life at pH 7: 50.464 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.795 (BCF = 62.35) log Kow used: 5.63 (estimated) Volatilization from Water: Henry LC: 1.49E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 7.903E+006 hours (3.293E+005 days) Half-Life from Model Lake : 8.622E+007 hours (3.592E+006 days) Removal In Wastewater Treatment: Total removal: 89.71 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.96 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 0.00842 6.78 1000 Water 4.87 900 1000 Soil 55.5 1.8e+003 1000 Sediment 39.6 8.1e+003 0 Persistence Time: 2.85e+003 hr
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