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1-(Hexadecyloxy)-3-hydroxy-2-propanyl acetate
CCCCCCCCCCCCCCCCOCC(CO)OC(=O)C
InChI=1S/C21H42O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-24-19-21(18-22)25-20(2)23/h21-22H,3-19H2,1-2H3
QTEHGUUSIIWOOW-UHFFFAOYSA-N
CSID:1338, http://www.chemspider.com/Chemical-Structure.1338.html (accessed 18:52, May 16, 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) = 6.42 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 420.71 (Adapted Stein & Brown method) Melting Pt (deg C): 147.82 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.57E-009 (Modified Grain method) Subcooled liquid VP: 4.54E-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): 0.05878 log Kow used: 6.42 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.090154 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.27E-009 atm-m3/mole Group Method: 1.14E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.063E-008 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.42 (KowWin est) Log Kaw used: -6.421 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.841 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6708 Biowin2 (Non-Linear Model) : 0.8218 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9966 (weeks ) Biowin4 (Primary Survey Model) : 3.9482 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9420 Biowin6 (MITI Non-Linear Model): 0.9404 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6826 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): 6.05E-006 Pa (4.54E-008 mm Hg) Log Koa (Koawin est ): 12.841 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.496 Octanol/air (Koa) model: 1.7 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.947 Mackay model : 0.975 Octanol/air (Koa) model: 0.993 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 45.2082 E-12 cm3/molecule-sec Half-Life = 0.237 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 2.839 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.961 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1044 Log Koc: 3.019 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 9.082E-002 L/mol-sec Kb Half-Life at pH 8: 88.325 days Kb Half-Life at pH 7: 2.418 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.742 (BCF = 551.9) log Kow used: 6.42 (estimated) Volatilization from Water: Henry LC: 1.14E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9.725E+005 hours (4.052E+004 days) Half-Life from Model Lake : 1.061E+007 hours (4.421E+005 days) Removal In Wastewater Treatment: Total removal: 93.31 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.54 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 0.101 5.68 1000 Water 4.85 360 1000 Soil 38.9 720 1000 Sediment 56.2 3.24e+003 0 Persistence Time: 1.28e+003 hr
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