Methyl 2-hydroxytetradecanoate
CCCCCCCCCCCCC(C(=O)OC)O
InChI=1S/C15H30O3/c1-3-4-5-6-7-8-9-10-11-12-13-14(16)15(17)18-2/h14,16H,3-13H2,1-2H3
ATFSJSYRBAGGIS-UHFFFAOYSA-N
CSID:528412, http://www.chemspider.com/Chemical-Structure.528412.html (accessed 20:42, Jun 5, 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) = 4.73 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 334.91 (Adapted Stein & Brown method) Melting Pt (deg C): 77.84 (Mean or Weighted MP) VP(mm Hg,25 deg C): 4.42E-006 (Modified Grain method) Subcooled liquid VP: 1.41E-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): 6.301 log Kow used: 4.73 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 5.7575 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.20E-004 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.385E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.73 (KowWin est) Log Kaw used: -1.475 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.205 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0659 Biowin2 (Non-Linear Model) : 0.9983 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.2266 (weeks ) Biowin4 (Primary Survey Model) : 4.1024 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9420 Biowin6 (MITI Non-Linear Model): 0.9601 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7839 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): 0.00188 Pa (1.41E-005 mm Hg) Log Koa (Koawin est ): 6.205 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0016 Octanol/air (Koa) model: 3.94E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0545 Mackay model : 0.113 Octanol/air (Koa) model: 3.15E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 18.3932 E-12 cm3/molecule-sec Half-Life = 0.582 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.978 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.0839 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 269.9 Log Koc: 2.431 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 5.715E-001 L/mol-sec Kb Half-Life at pH 8: 14.037 days Kb Half-Life at pH 7: 140.373 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.941 (BCF = 87.21) log Kow used: 4.73 (estimated) Volatilization from Water: Henry LC: 0.00082 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.788 hours Half-Life from Model Lake : 165.2 hours (6.883 days) Removal In Wastewater Treatment: Total removal: 71.93 percent Total biodegradation: 0.54 percent Total sludge adsorption: 62.99 percent Total to Air: 8.41 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.58 14 1000 Water 14.3 360 1000 Soil 75 720 1000 Sediment 9.1 3.24e+003 0 Persistence Time: 475 hr
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