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2,4-Dihydroxyheptadecyl acetate
CCCCCCCCCCCCCC(CC(COC(=O)C)O)O
InChI=1S/C19H38O4/c1-3-4-5-6-7-8-9-10-11-12-13-14-18(21)15-19(22)16-23-17(2)20/h18-19,21-22H,3-16H2,1-2H3
ZBVKFVTUHVIICH-UHFFFAOYSA-N
CSID:5142882, http://www.chemspider.com/Chemical-Structure.5142882.html (accessed 06:51, May 8, 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) = 5.56 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 414.40 (Adapted Stein & Brown method) Melting Pt (deg C): 146.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.65E-009 (Modified Grain method) Subcooled liquid VP: 2.83E-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): 0.1447 log Kow used: 5.56 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.132 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.18E-008 atm-m3/mole Group Method: 1.02E-011 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.959E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.56 (KowWin est) Log Kaw used: -6.050 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.610 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1903 Biowin2 (Non-Linear Model) : 0.9985 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2273 (weeks ) Biowin4 (Primary Survey Model) : 4.1278 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9862 Biowin6 (MITI Non-Linear Model): 0.9641 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8287 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): 3.77E-006 Pa (2.83E-008 mm Hg) Log Koa (Koawin est ): 11.610 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.795 Octanol/air (Koa) model: 0.1 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.966 Mackay model : 0.985 Octanol/air (Koa) model: 0.889 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 40.9781 E-12 cm3/molecule-sec Half-Life = 0.261 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.132 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.975 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 143.1 Log Koc: 2.156 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.208E-001 L/mol-sec Kb Half-Life at pH 8: 66.387 days Kb Half-Life at pH 7: 1.818 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.582 (BCF = 381.6) log Kow used: 5.56 (estimated) Volatilization from Water: Henry LC: 2.18E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 4.883E+004 hours (2034 days) Half-Life from Model Lake : 5.328E+005 hours (2.22E+004 days) Removal In Wastewater Treatment: Total removal: 88.99 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.24 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 0.263 6.26 1000 Water 11 360 1000 Soil 49.9 720 1000 Sediment 38.9 3.24e+003 0 Persistence Time: 827 hr
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