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(3,4-Dihydroxy-5-oxotetrahydro-2-furanyl)methyl myristate
CCCCCCCCCCCCCC(=O)OCC1C(C(C(=O)O1)O)O
InChI=1S/C19H34O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-16(20)24-14-15-17(21)18(22)19(23)25-15/h15,17-18,21-22H,2-14H2,1H3
SNIAYZDSXCKPDE-UHFFFAOYSA-N
CSID:319678, http://www.chemspider.com/Chemical-Structure.319678.html (accessed 06:34, Jun 1, 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) = 5.38 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 494.68 (Adapted Stein & Brown method) Melting Pt (deg C): 198.95 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.3E-012 (Modified Grain method) Subcooled liquid VP: 8.86E-011 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): 0.1413 log Kow used: 5.38 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.603 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 5.54E-008 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 4.340E-012 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.38 (KowWin est) Log Kaw used: -5.645 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 11.025 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.3511 Biowin2 (Non-Linear Model) : 1.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.3057 (days-weeks ) Biowin4 (Primary Survey Model) : 4.3164 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 1.3356 Biowin6 (MITI Non-Linear Model): 0.9865 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 1.5042 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): 1.18E-008 Pa (8.86E-011 mm Hg) Log Koa (Koawin est ): 11.025 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 254 Octanol/air (Koa) model: 0.026 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.675 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 29.1577 E-12 cm3/molecule-sec Half-Life = 0.367 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 4.402 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 23.89 Log Koc: 1.378 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.439 (BCF = 274.8) log Kow used: 5.38 (estimated) Volatilization from Water: Henry LC: 5.54E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.001E+004 hours (833.8 days) Half-Life from Model Lake : 2.185E+005 hours (9103 days) Removal In Wastewater Treatment: Total removal: 86.57 percent Total biodegradation: 0.74 percent Total sludge adsorption: 85.83 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 0.66 8.8 1000 Water 16.3 208 1000 Soil 57.7 416 1000 Sediment 25.3 1.87e+003 0 Persistence Time: 426 hr
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