Methyl 3-hydroxytridecanoate
CCCCCCCCCCC(CC(=O)OC)O
InChI=1S/C14H28O3/c1-3-4-5-6-7-8-9-10-11-13(15)12-14(16)17-2/h13,15H,3-12H2,1-2H3
MBIWBGYNTOAAKH-UHFFFAOYSA-N
CSID:13786575, http://www.chemspider.com/Chemical-Structure.13786575.html (accessed 18:39, May 29, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 4.24 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 322.10 (Adapted Stein & Brown method) Melting Pt (deg C): 68.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.26E-005 (Modified Grain method) Subcooled liquid VP: 3.24E-005 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): 19.8 log Kow used: 4.24 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 18.751 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.45E-007 atm-m3/mole Group Method: 9.96E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.046E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.24 (KowWin est) Log Kaw used: -5.227 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.467 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0725 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2576 (days-weeks ) Biowin4 (Primary Survey Model) : 4.1226 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9343 Biowin6 (MITI Non-Linear Model): 0.9591 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7579 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): 0.00432 Pa (3.24E-005 mm Hg) Log Koa (Koawin est ): 9.467 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000694 Octanol/air (Koa) model: 0.000719 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0245 Mackay model : 0.0526 Octanol/air (Koa) model: 0.0544 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 23.6068 E-12 cm3/molecule-sec Half-Life = 0.453 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 5.437 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0386 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 143.3 Log Koc: 2.156 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 1.080E-001 L/mol-sec Kb Half-Life at pH 8: 74.282 days Kb Half-Life at pH 7: 2.034 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.562 (BCF = 36.51) log Kow used: 4.24 (estimated) Volatilization from Water: Henry LC: 9.96E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9191 hours (383 days) Half-Life from Model Lake : 1.004E+005 hours (4183 days) Removal In Wastewater Treatment: Total removal: 42.05 percent Total biodegradation: 0.41 percent Total sludge adsorption: 41.63 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 0.979 10.9 1000 Water 23.1 208 1000 Soil 72.8 416 1000 Sediment 3.14 1.87e+003 0 Persistence Time: 339 hr
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