Methyl heptadecanoate
CCCCCCCCCCCCCCCCC(=O)OC
InChI=1S/C18H36O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20-2/h3-17H2,1-2H3
HUEBIMLTDXKIPR-UHFFFAOYSA-N
CSID:14849, http://www.chemspider.com/Chemical-Structure.14849.html (accessed 05:37, Jun 8, 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) = 7.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 337.13 (Adapted Stein & Brown method) Melting Pt (deg C): 72.49 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00024 (Modified Grain method) MP (exp database): 30 deg C Subcooled liquid VP: 0.000266 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): 0.00371 log Kow used: 7.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0038124 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.23E-002 atm-m3/mole Group Method: 2.08E-002 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.422E-002 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.74 (KowWin est) Log Kaw used: -0.299 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 8.039 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8947 Biowin2 (Non-Linear Model) : 0.9926 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.0090 (weeks ) Biowin4 (Primary Survey Model) : 3.9353 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.9516 Biowin6 (MITI Non-Linear Model): 0.9623 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.9209 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): 0.0355 Pa (0.000266 mm Hg) Log Koa (Koawin est ): 8.039 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 8.46E-005 Octanol/air (Koa) model: 2.69E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00305 Mackay model : 0.00672 Octanol/air (Koa) model: 0.00214 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 20.2595 E-12 cm3/molecule-sec Half-Life = 0.528 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 6.335 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.00488 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.386E+004 Log Koc: 4.530 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 = 2.297 (BCF = 198) log Kow used: 7.74 (estimated) Volatilization from Water: Henry LC: 0.0208 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.769 hours Half-Life from Model Lake : 160.7 hours (6.697 days) Removal In Wastewater Treatment: Total removal: 94.04 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.99 percent Total to Air: 0.28 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.424 12.7 1000 Water 3.81 360 1000 Soil 28.2 720 1000 Sediment 67.5 3.24e+003 0 Persistence Time: 1.23e+003 hr
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