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2-Acetoxy-3-hydroxypropyl myristate
CCCCCCCCCCCCCC(=O)OCC(CO)OC(=O)C
InChI=1S/C19H36O5/c1-3-4-5-6-7-8-9-10-11-12-13-14-19(22)23-16-18(15-20)24-17(2)21/h18,20H,3-16H2,1-2H3
DUCVQOXJVCRDDH-UHFFFAOYSA-N
CSID:111145, http://www.chemspider.com/Chemical-Structure.111145.html (accessed 10:52, 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) = 5.25 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 394.85 (Adapted Stein & Brown method) Melting Pt (deg C): 45.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.7E-007 (Modified Grain method) Subcooled liquid VP: 2.62E-007 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): 0.7097 log Kow used: 5.25 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.70763 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.06E-010 atm-m3/mole Group Method: 9.96E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.086E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.25 (KowWin est) Log Kaw used: -7.482 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.732 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1991 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1766 (weeks ) Biowin4 (Primary Survey Model) : 4.2072 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.1778 Biowin6 (MITI Non-Linear Model): 0.9882 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.0337 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): 3.49E-005 Pa (2.62E-007 mm Hg) Log Koa (Koawin est ): 12.732 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0859 Octanol/air (Koa) model: 1.32 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.756 Mackay model : 0.873 Octanol/air (Koa) model: 0.991 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 26.5399 E-12 cm3/molecule-sec Half-Life = 0.403 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.836 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.815 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 448.7 Log Koc: 2.652 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.529E-001 L/mol-sec Kb Half-Life at pH 8: 52.477 days Kb Half-Life at pH 7: 1.437 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.343 (BCF = 220.4) log Kow used: 5.25 (estimated) Volatilization from Water: Henry LC: 9.96E-011 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.091E+007 hours (4.546E+005 days) Half-Life from Model Lake : 1.19E+008 hours (4.959E+006 days) Removal In Wastewater Treatment: Total removal: 84.19 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.47 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 0.00593 9.67 1000 Water 11.2 360 1000 Soil 67.2 720 1000 Sediment 21.6 3.24e+003 0 Persistence Time: 972 hr
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