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1,3-Diacetoxy-2-propanyl myristate
CCCCCCCCCCCCCC(=O)OC(COC(=O)C)COC(=O)C
InChI=1S/C21H38O6/c1-4-5-6-7-8-9-10-11-12-13-14-15-21(24)27-20(16-25-18(2)22)17-26-19(3)23/h20H,4-17H2,1-3H3
YNTJMPOFIBDASR-UHFFFAOYSA-N
CSID:470178, http://www.chemspider.com/Chemical-Structure.470178.html (accessed 17:03, Apr 23, 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) = 6.26 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 400.78 (Adapted Stein & Brown method) Melting Pt (deg C): 49.44 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.75E-006 (Modified Grain method) Subcooled liquid VP: 7.96E-006 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): 0.01684 log Kow used: 6.26 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.035731 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.25E-008 atm-m3/mole Group Method: 3.22E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.435E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.26 (KowWin est) Log Kaw used: -5.668 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.928 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1945 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0640 (weeks ) Biowin4 (Primary Survey Model) : 4.2460 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.2358 Biowin6 (MITI Non-Linear Model): 0.9908 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9932 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): 0.00106 Pa (7.96E-006 mm Hg) Log Koa (Koawin est ): 11.928 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00283 Octanol/air (Koa) model: 0.208 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0926 Mackay model : 0.184 Octanol/air (Koa) model: 0.943 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 24.2593 E-12 cm3/molecule-sec Half-Life = 0.441 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.291 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.139 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 7.801E+004 Log Koc: 4.892 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 = 2.617 (BCF = 414.3) log Kow used: 6.26 (estimated) Volatilization from Water: Henry LC: 3.22E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.575E+005 hours (1.49E+004 days) Half-Life from Model Lake : 3.9E+006 hours (1.625E+005 days) Removal In Wastewater Treatment: Total removal: 92.99 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.22 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 0.0313 10.6 1000 Water 4.99 360 1000 Soil 45.2 720 1000 Sediment 49.7 3.24e+003 0 Persistence Time: 1.39e+003 hr
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