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1,3-Diacetoxy-2-propanyl laurate
CCCCCCCCCCCC(=O)OC(COC(=O)C)COC(=O)C
InChI=1S/C19H34O6/c1-4-5-6-7-8-9-10-11-12-13-19(22)25-18(14-23-16(2)20)15-24-17(3)21/h18H,4-15H2,1-3H3
IADBTKCAYVABOP-UHFFFAOYSA-N
CSID:480295, http://www.chemspider.com/Chemical-Structure.480295.html (accessed 04:32, Jun 1, 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) = 5.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 377.57 (Adapted Stein & Brown method) Melting Pt (deg C): 28.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.7E-005 (Modified Grain method) Subcooled liquid VP: 2.9E-005 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): 0.1725 log Kow used: 5.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.39297 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.98E-008 atm-m3/mole Group Method: 1.62E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.383E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.27 (KowWin est) Log Kaw used: -5.914 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.184 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2079 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1259 (weeks ) Biowin4 (Primary Survey Model) : 4.2865 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.2204 Biowin6 (MITI Non-Linear Model): 0.9903 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9412 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): 0.00387 Pa (2.9E-005 mm Hg) Log Koa (Koawin est ): 11.184 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000776 Octanol/air (Koa) model: 0.0375 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0273 Mackay model : 0.0584 Octanol/air (Koa) model: 0.75 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 21.4332 E-12 cm3/molecule-sec Half-Life = 0.499 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.988 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0429 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.293E+004 Log Koc: 4.360 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.478E-001 L/mol-sec Kb Half-Life at pH 8: 14.643 days Kb Half-Life at pH 7: 146.433 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.361 (BCF = 229.6) log Kow used: 5.27 (estimated) Volatilization from Water: Henry LC: 1.62E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 6.843E+005 hours (2.851E+004 days) Half-Life from Model Lake : 7.465E+006 hours (3.11E+005 days) Removal In Wastewater Treatment: Total removal: 84.60 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.87 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 0.0224 12 1000 Water 11.1 360 1000 Soil 66.5 720 1000 Sediment 22.4 3.24e+003 0 Persistence Time: 969 hr
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