Methyl pentadecanoate
CCCCCCCCCCCCCCC(=O)OC
InChI=1S/C16H32O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16(17)18-2/h3-15H2,1-2H3
XIUXKAZJZFLLDQ-UHFFFAOYSA-N
CSID:21988, http://www.chemspider.com/Chemical-Structure.21988.html (accessed 11:04, Apr 18, 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) = 6.76 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 310.95 (Adapted Stein & Brown method) Melting Pt (deg C): 53.57 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00109 (Modified Grain method) MP (exp database): 18.5 deg C BP (exp database): 141.5 @ 3 mm Hg deg C VP (exp database): 1.63E-04 mm Hg at 25 deg C Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.03693 log Kow used: 6.76 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.040752 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 6.97E-003 atm-m3/mole Group Method: 1.04E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 9.959E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.76 (KowWin est) Log Kaw used: -0.545 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.305 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9081 Biowin2 (Non-Linear Model) : 0.9950 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0710 (weeks ) Biowin4 (Primary Survey Model) : 3.9758 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9362 Biowin6 (MITI Non-Linear Model): 0.9605 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8689 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): 0.0217 Pa (0.000163 mm Hg) Log Koa (Koawin est ): 7.305 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000138 Octanol/air (Koa) model: 4.95E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00496 Mackay model : 0.0109 Octanol/air (Koa) model: 0.000396 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.4334 E-12 cm3/molecule-sec Half-Life = 0.614 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.362 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00794 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 9953 Log Koc: 3.998 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 = 3.003 (BCF = 1007) log Kow used: 6.76 (estimated) Volatilization from Water: Henry LC: 0.0104 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.724 hours Half-Life from Model Lake : 153.1 hours (6.378 days) Removal In Wastewater Treatment: Total removal: 93.91 percent Total biodegradation: 0.76 percent Total sludge adsorption: 91.84 percent Total to Air: 1.31 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.566 14.7 1000 Water 4.42 360 1000 Soil 31.2 720 1000 Sediment 63.8 3.24e+003 0 Persistence Time: 1.11e+003 hr
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