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- Double-bond stereo
Methyl (7E)-9-oxo-7-hexadecenoate
CCCCCCCC(=O)/C=C/CCCCCC(=O)OC
InChI=1S/C17H30O3/c1-3-4-5-7-10-13-16(18)14-11-8-6-9-12-15-17(19)20-2/h11,14H,3-10,12-13,15H2,1-2H3/b14-11+
AUNRFWZOEGMVBR-SDNWHVSQSA-N
CSID:9718518, http://www.chemspider.com/Chemical-Structure.9718518.html (accessed 01:45, Jul 2, 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) = 5.27 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 352.02 (Adapted Stein & Brown method) Melting Pt (deg C): 93.63 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.56E-005 (Modified Grain method) Subcooled liquid VP: 0.000118 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): 0.4878 log Kow used: 5.27 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.12801 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Vinyl/Allyl Ketones Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.66E-006 atm-m3/mole Group Method: 1.99E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.950E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.27 (KowWin est) Log Kaw used: -4.168 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.438 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.9025 Biowin2 (Non-Linear Model) : 0.9887 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.9911 (weeks ) Biowin4 (Primary Survey Model) : 3.9161 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8902 Biowin6 (MITI Non-Linear Model): 0.9222 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2780 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): 0.0157 Pa (0.000118 mm Hg) Log Koa (Koawin est ): 9.438 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000191 Octanol/air (Koa) model: 0.000673 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.00684 Mackay model : 0.015 Octanol/air (Koa) model: 0.0511 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 67.6190 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 74.4590 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.898 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.724 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer] Fraction sorbed to airborne particulates (phi): 0.0109 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1681 Log Koc: 3.226 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 = 2.360 (BCF = 229) log Kow used: 5.27 (estimated) Volatilization from Water: Henry LC: 1.99E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 4946 hours (206.1 days) Half-Life from Model Lake : 5.41E+004 hours (2254 days) Removal In Wastewater Treatment: Total removal: 84.60 percent Total biodegradation: 0.72 percent Total sludge adsorption: 83.87 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.227 3.52 1000 Water 14.9 360 1000 Soil 54.9 720 1000 Sediment 30 3.24e+003 0 Persistence Time: 665 hr
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