Methyl tridecanoate
CCCCCCCCCCCCC(=O)OC
InChI=1S/C14H28O2/c1-3-4-5-6-7-8-9-10-11-12-13-14(15)16-2/h3-13H2,1-2H3
JNDDPBOKWCBQSM-UHFFFAOYSA-N
CSID:14848, http://www.chemspider.com/Chemical-Structure.14848.html (accessed 20:19, Apr 16, 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) = 5.78 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 281.15 (Adapted Stein & Brown method) Melting Pt (deg C): 25.16 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00528 (Modified Grain method) MP (exp database): 6.5 deg C BP (exp database): 92 @ 1 mm Hg deg C VP (exp database): 1.29E-03 mm Hg at 26 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.3631 log Kow used: 5.78 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.4304 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.96E-003 atm-m3/mole Group Method: 5.23E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.370E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.78 (KowWin est) Log Kaw used: -0.791 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 6.571 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9214 Biowin2 (Non-Linear Model) : 0.9966 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1330 (weeks ) Biowin4 (Primary Survey Model) : 4.0163 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9208 Biowin6 (MITI Non-Linear Model): 0.9586 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8170 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): 0.172 Pa (0.00129 mm Hg) Log Koa (Koawin est ): 6.571 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.74E-005 Octanol/air (Koa) model: 9.14E-007 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00063 Mackay model : 0.00139 Octanol/air (Koa) model: 7.31E-005 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 14.6073 E-12 cm3/molecule-sec Half-Life = 0.732 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 8.787 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00101 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2926 Log Koc: 3.466 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 3.016E-002 L/mol-sec Kb Half-Life at pH 8: 266.000 days Kb Half-Life at pH 7: 7.283 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.747 (BCF = 558.3) log Kow used: 5.78 (estimated) Volatilization from Water: Henry LC: 0.00523 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.711 hours Half-Life from Model Lake : 145.4 hours (6.058 days) Removal In Wastewater Treatment: Total removal: 92.14 percent Total biodegradation: 0.68 percent Total sludge adsorption: 85.84 percent Total to Air: 5.61 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.23 17.6 1000 Water 8.05 360 1000 Soil 48.7 720 1000 Sediment 42 3.24e+003 0 Persistence Time: 708 hr
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