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- 1 of 1 defined stereocentres
(2S)-2,3-Dihydroxypropyl palmitate
CCCCCCCCCCCCCCCC(=O)OC[C@H](CO)O
InChI=1S/C19H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19(22)23-17-18(21)16-20/h18,20-21H,2-17H2,1H3/t18-/m0/s1
QHZLMUACJMDIAE-SFHVURJKSA-N
CSID:2341519, http://www.chemspider.com/Chemical-Structure.2341519.html (accessed 11:48, Apr 24, 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) = 5.63 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 425.15 (Adapted Stein & Brown method) Melting Pt (deg C): 149.62 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.13E-010 (Modified Grain method) Subcooled liquid VP: 1.32E-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): 0.1252 log Kow used: 5.63 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 1.2721 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: 6.14E-012 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.477E-009 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.63 (KowWin est) Log Kaw used: -6.050 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.680 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) : 1.1353 Biowin6 (MITI Non-Linear Model): 0.9857 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.1262 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): 1.76E-006 Pa (1.32E-008 mm Hg) Log Koa (Koawin est ): 11.680 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.7 Octanol/air (Koa) model: 0.117 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.984 Mackay model : 0.993 Octanol/air (Koa) model: 0.904 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.0404 E-12 cm3/molecule-sec Half-Life = 0.305 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.663 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.988 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 170.7 Log Koc: 2.232 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.848E-002 L/mol-sec Kb Half-Life at pH 8: 281.632 days Kb Half-Life at pH 7: 7.711 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.638 (BCF = 434.7) log Kow used: 5.63 (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: 89.71 percent Total biodegradation: 0.75 percent Total sludge adsorption: 88.96 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 0.284 7.32 1000 Water 10.2 360 1000 Soil 48.4 720 1000 Sediment 41.1 3.24e+003 0 Persistence Time: 864 hr
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