Methyl 12-methyltetradecanoate
CCC(C)CCCCCCCCCCC(=O)OC
InChI=1S/C16H32O2/c1-4-15(2)13-11-9-7-5-6-8-10-12-14-16(17)18-3/h15H,4-14H2,1-3H3
BJIUDNXPLSJWKE-UHFFFAOYSA-N
CSID:19938, http://www.chemspider.com/Chemical-Structure.19938.html (accessed 16:03, Apr 19, 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) = 6.68 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 302.35 (Adapted Stein & Brown method) Melting Pt (deg C): 33.91 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00143 (Modified Grain method) Subcooled liquid VP: 0.00172 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): 0.04267 log Kow used: 6.68 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.068296 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: 1.25E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.131E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.68 (KowWin est) Log Kaw used: -0.545 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.225 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7996 Biowin2 (Non-Linear Model) : 0.9691 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7727 (weeks ) Biowin4 (Primary Survey Model) : 3.7067 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.7871 Biowin6 (MITI Non-Linear Model): 0.9048 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.8893 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): 0.229 Pa (0.00172 mm Hg) Log Koa (Koawin est ): 7.225 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 1.31E-005 Octanol/air (Koa) model: 4.12E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000472 Mackay model : 0.00105 Octanol/air (Koa) model: 0.00033 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.7096 E-12 cm3/molecule-sec Half-Life = 0.604 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.248 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000759 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 8740 Log Koc: 3.942 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 = 2.947 (BCF = 884.3) log Kow used: 6.68 (estimated) Volatilization from Water: Henry LC: 0.0125 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.709 hours Half-Life from Model Lake : 152.9 hours (6.372 days) Removal In Wastewater Treatment: Total removal: 93.93 percent Total biodegradation: 0.75 percent Total sludge adsorption: 91.32 percent Total to Air: 1.86 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.577 14.5 1000 Water 4.55 360 1000 Soil 31.9 720 1000 Sediment 63 3.24e+003 0 Persistence Time: 1.09e+003 hr
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