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- Double-bond stereo
(5Z,8Z)-10-{3-[(2Z)-2-Octen-1-yl]-2-oxiranyl}-5,8-decadienoic acid
CCCCC/C=C\CC1C(O1)C/C=C\C/C=C\CCCC(=O)O
InChI=1S/C20H32O3/c1-2-3-4-5-9-12-15-18-19(23-18)16-13-10-7-6-8-11-14-17-20(21)22/h6,8-10,12-13,18-19H,2-5,7,11,14-17H2,1H3,(H,21,22)/b8-6-,12-9-,13-10-
DXOYQVHGIODESM-KROJNAHFSA-N
CSID:4446325, http://www.chemspider.com/Chemical-Structure.4446325.html (accessed 12:07, Apr 24, 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) = 6.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 429.32 (Adapted Stein & Brown method) Melting Pt (deg C): 159.67 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.64E-008 (Modified Grain method) Subcooled liquid VP: 1.59E-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): 0.03854 log Kow used: 6.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.18805 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Epoxides-acid Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.51E-008 atm-m3/mole Group Method: 9.09E-010 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 7.265E-007 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.77 (KowWin est) Log Kaw used: -5.513 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.283 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4287 Biowin2 (Non-Linear Model) : 0.0769 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1452 (weeks ) Biowin4 (Primary Survey Model) : 4.0303 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4980 Biowin6 (MITI Non-Linear Model): 0.1866 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.2660 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000212 Pa (1.59E-006 mm Hg) Log Koa (Koawin est ): 12.283 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0142 Octanol/air (Koa) model: 0.471 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.338 Mackay model : 0.531 Octanol/air (Koa) model: 0.974 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 182.3823 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 205.1823 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.704 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 0.626 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 39.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 60.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 0.705 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.458 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.435 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3824 Log Koc: 3.582 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Ka (acid-catalyzed) at 25 deg C : 2.120E-002 L/mol-sec Ka Half-Life at pH 7: 10.362 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.750 (BCF = 56.23) log Kow used: 6.77 (estimated) Volatilization from Water: Henry LC: 7.51E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.396E+004 hours (581.6 days) Half-Life from Model Lake : 1.524E+005 hours (6351 days) Removal In Wastewater Treatment: Total removal: 93.71 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.93 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 0.0187 0.47 1000 Water 4.51 360 1000 Soil 30.1 720 1000 Sediment 65.4 3.24e+003 0 Persistence Time: 1.17e+003 hr
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