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- Double-bond stereo
3-Furylmethyl (5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoate
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OCC1=COC=C1
InChI=1S/C25H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-25(26)28-23-24-20-21-27-22-24/h6-7,9-10,12-13,15-16,20-22H,2-5,8,11,14,17-19,23H2,1H3/b7-6-,10-9-,13-12-,16-15-
LUQCLMHCNLBLSQ-DOFZRALJSA-N
CSID:8375553, http://www.chemspider.com/Chemical-Structure.8375553.html (accessed 01:08, Apr 30, 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) = 9.43 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 450.49 (Adapted Stein & Brown method) Melting Pt (deg C): 162.75 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.84E-008 (Modified Grain method) Subcooled liquid VP: 4.78E-007 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): 3.371e-005 log Kow used: 9.43 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0001213 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.39E-003 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 2.762E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 9.43 (KowWin est) Log Kaw used: -1.245 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.675 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.8471 Biowin2 (Non-Linear Model) : 0.9699 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.7879 (weeks ) Biowin4 (Primary Survey Model) : 3.7909 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4248 Biowin6 (MITI Non-Linear Model): 0.2056 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0113 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): 6.37E-005 Pa (4.78E-007 mm Hg) Log Koa (Koawin est ): 10.675 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0471 Octanol/air (Koa) model: 0.0116 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.63 Mackay model : 0.79 Octanol/air (Koa) model: 0.482 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 338.7418 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 369.1418 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 22.734 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 20.862 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 52.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 80.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 31.735 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 20.628 Min (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.71 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 4.633E+006 Log Koc: 6.666 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 4.046E-001 L/mol-sec Kb Half-Life at pH 8: 19.828 days Kb Half-Life at pH 7: 198.281 days Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 0.500 (BCF = 3.162) log Kow used: 9.43 (estimated) Volatilization from Water: Henry LC: 0.00139 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.827 hours Half-Life from Model Lake : 195.3 hours (8.136 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.26 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 0.0119 0.312 1000 Water 3.74 360 1000 Soil 28.1 720 1000 Sediment 68.1 3.24e+003 0 Persistence Time: 1.24e+003 hr
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