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- Double-bond stereo
6-[(5E)-5-Decenoyloxy]decanoic acid
CCCC/C=C/CCCC(=O)OC(CCCC)CCCCC(=O)O
InChI=1S/C20H36O4/c1-3-5-7-8-9-10-11-17-20(23)24-18(14-6-4-2)15-12-13-16-19(21)22/h8-9,18H,3-7,10-17H2,1-2H3,(H,21,22)/b9-8+
OKPRNPZBHHJXBQ-CMDGGOBGSA-N
CSID:4946089, http://www.chemspider.com/Chemical-Structure.4946089.html (accessed 06:09, Apr 27, 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) = 7.20 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 428.01 (Adapted Stein & Brown method) Melting Pt (deg C): 158.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 7.39E-008 (Modified Grain method) Subcooled liquid VP: 1.72E-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): 0.01254 log Kow used: 7.20 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.045327 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters-acid Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.07E-007 atm-m3/mole Group Method: 1.20E-008 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 2.640E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.20 (KowWin est) Log Kaw used: -5.359 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.559 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.0492 Biowin2 (Non-Linear Model) : 0.9986 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.5482 (days-weeks ) Biowin4 (Primary Survey Model) : 4.5091 (hours-days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8290 Biowin6 (MITI Non-Linear Model): 0.8648 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4251 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): 0.000229 Pa (1.72E-006 mm Hg) Log Koa (Koawin est ): 12.559 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0131 Octanol/air (Koa) model: 0.889 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.321 Mackay model : 0.511 Octanol/air (Koa) model: 0.986 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 77.6550 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 85.2550 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 1.653 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 1.506 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): 0.416 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 5358 Log Koc: 3.729 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 6.833E-003 L/mol-sec Kb Half-Life at pH 8: 3.214 years Kb Half-Life at pH 7: 32.143 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.000 (BCF = 10) log Kow used: 7.20 (estimated) Volatilization from Water: Henry LC: 1.2E-008 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 9.003E+004 hours (3751 days) Half-Life from Model Lake : 9.823E+005 hours (4.093E+004 days) Removal In Wastewater Treatment: Total removal: 93.92 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.14 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 0.0692 1.29 1000 Water 5.84 208 1000 Soil 34 416 1000 Sediment 60.1 1.87e+003 0 Persistence Time: 698 hr
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