- Double-bond stereo
1,3-Dihydroxy-2-propanyl (5Z,8Z,11Z,14Z)-5,8,11,14-icosatetraenoate
CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)CO
InChI=1S/C23H38O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23(26)27-22(20-24)21-25/h6-7,9-10,12-13,15-16,22,24-25H,2-5,8,11,14,17-21H2,1H3/b7-6-,10-9-,13-12-,16-15-
RCRCTBLIHCHWDZ-DOFZRALJSA-N
CSID:4445451, http://www.chemspider.com/Chemical-Structure.4445451.html (accessed 07:35, Jun 1, 2023)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 6.74 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 489.61 (Adapted Stein & Brown method) Melting Pt (deg C): 188.34 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.5E-012 (Modified Grain method) Subcooled liquid VP: 1.28E-010 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): 0.007305 log Kow used: 6.74 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.24816 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Esters Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.06E-008 atm-m3/mole Group Method: 1.17E-013 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.705E-010 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.74 (KowWin est) Log Kaw used: -5.780 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 12.520 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 1.1674 Biowin2 (Non-Linear Model) : 0.9970 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1211 (weeks ) Biowin4 (Primary Survey Model) : 4.0585 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.8442 Biowin6 (MITI Non-Linear Model): 0.7947 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4340 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): 1.71E-008 Pa (1.28E-010 mm Hg) Log Koa (Koawin est ): 12.520 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 176 Octanol/air (Koa) model: 0.813 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.985 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 249.6288 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 280.0288 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.514 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 27.501 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 = 0.529 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 0.344 Hrs (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 2069 Log Koc: 3.316 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Total Kb for pH > 8 at 25 deg C : 2.141E-002 L/mol-sec Kb Half-Life at pH 8: 1.026 years Kb Half-Life at pH 7: 10.259 years Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 2.989 (BCF = 974) log Kow used: 6.74 (estimated) Volatilization from Water: Henry LC: 4.06E-008 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 2.806E+004 hours (1169 days) Half-Life from Model Lake : 3.063E+005 hours (1.276E+004 days) Removal In Wastewater Treatment: Total removal: 93.69 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.91 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 0.0141 0.349 1000 Water 4.57 360 1000 Soil 30.1 720 1000 Sediment 65.3 3.24e+003 0 Persistence Time: 1.17e+003 hr
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