- 1 of 1 defined stereocentres
(2S)-1-Hydroxy-3-(nonanoyloxy)-2-propanyl myristate
CCCCCCCCCCCCCC(=O)O[C@@H](CO)COC(=O)CCCCCCCC
InChI=1S/C26H50O5/c1-3-5-7-9-11-12-13-14-15-17-19-21-26(29)31-24(22-27)23-30-25(28)20-18-16-10-8-6-4-2/h24,27H,3-23H2,1-2H3/t24-/m0/s1
IHUWMVGHYXVIRN-DEOSSOPVSA-N
CSID:393932, http://www.chemspider.com/Chemical-Structure.393932.html (accessed 08:53, Dec 11, 2023)
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) = 8.69 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 476.08 (Adapted Stein & Brown method) Melting Pt (deg C): 119.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.16E-010 (Modified Grain method) Subcooled liquid VP: 9.97E-010 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): 0.0002039 log Kow used: 8.69 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.00015834 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.86E-009 atm-m3/mole Group Method: 1.12E-009 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.314E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.69 (KowWin est) Log Kaw used: -6.621 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 15.311 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.2607 Biowin2 (Non-Linear Model) : 0.9999 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2580 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3346 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.2316 Biowin6 (MITI Non-Linear Model): 0.9901 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8979 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): 1.33E-007 Pa (9.97E-010 mm Hg) Log Koa (Koawin est ): 15.311 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 22.6 Octanol/air (Koa) model: 502 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.999 Mackay model : 0.999 Octanol/air (Koa) model: 1 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 35.2352 E-12 cm3/molecule-sec Half-Life = 0.304 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 3.643 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.999 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.413E+004 Log Koc: 4.533 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 8.345E-002 L/mol-sec Kb Half-Life at pH 8: 96.126 days Kb Half-Life at pH 7: 2.632 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.997 (BCF = 9.926) log Kow used: 8.69 (estimated) Volatilization from Water: Henry LC: 1.12E-009 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.1E+006 hours (4.583E+004 days) Half-Life from Model Lake : 1.2E+007 hours (5E+005 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.335 7.29 1000 Water 5.41 208 1000 Soil 33.5 416 1000 Sediment 60.8 1.87e+003 0 Persistence Time: 724 hr
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