- Double-bond stereo
Ethyl (10Z)-2-oxo-10-nonadecenoate
CCCCCCCC/C=C\CCCCCCCC(=O)C(=O)OCC
InChI=1S/C21H38O3/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(22)21(23)24-4-2/h11-12H,3-10,13-19H2,1-2H3/b12-11-
DWKFOSMUWFZWBD-QXMHVHEDSA-N
CSID:7994994, http://www.chemspider.com/Chemical-Structure.7994994.html (accessed 16:50, Mar 28, 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) = 7.18 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 398.44 (Adapted Stein & Brown method) Melting Pt (deg C): 129.72 (Mean or Weighted MP) VP(mm Hg,25 deg C): 8.13E-007 (Modified Grain method) Subcooled liquid VP: 9.07E-006 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): 0.005396 log Kow used: 7.18 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.001403 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.59E-005 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 6.711E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.18 (KowWin est) Log Kaw used: -2.508 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.688 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8690 Biowin2 (Non-Linear Model) : 0.9841 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8896 (weeks ) Biowin4 (Primary Survey Model) : 3.8573 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8032 Biowin6 (MITI Non-Linear Model): 0.8503 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.7739 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): 0.00121 Pa (9.07E-006 mm Hg) Log Koa (Koawin est ): 9.688 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00248 Octanol/air (Koa) model: 0.0012 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0822 Mackay model : 0.166 Octanol/air (Koa) model: 0.0874 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 79.7349 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 87.3349 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.610 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.470 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.124 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2.847E+004 Log Koc: 4.454 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 3.068 (BCF = 1169) log Kow used: 7.18 (estimated) Volatilization from Water: Henry LC: 7.59E-005 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 16.07 hours Half-Life from Model Lake : 329.6 hours (13.73 days) Removal In Wastewater Treatment: Total removal: 93.91 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.13 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0502 1.28 1000 Water 4.04 360 1000 Soil 28.9 720 1000 Sediment 67 3.24e+003 0 Persistence Time: 1.2e+003 hr
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