Try beta.chemspider
- Double-bond stereo
(5E,8E,11E,14E)-20,20,20-Trifluoro-5,8,11,14-icosatetraenoic acid
C(CCC(F)(F)F)C/C=C/C/C=C/C/C=C/C/C=C/CCCC(=O)O
InChI=1S/C20H29F3O2/c21-20(22,23)18-16-14-12-10-8-6-4-2-1-3-5-7-9-11-13-15-17-19(24)25/h2-5,8-11H,1,6-7,12-18H2,(H,24,25)/b4-2+,5-3+,10-8+,11-9+
AFUVZRKWEHSOFO-AETUKWRVSA-N
CSID:4947886, http://www.chemspider.com/Chemical-Structure.4947886.html (accessed 05:17, Apr 26, 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) = 8.48 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.36 (Adapted Stein & Brown method) Melting Pt (deg C): 146.51 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.57E-007 (Modified Grain method) Subcooled liquid VP: 4.4E-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): 0.0007799 log Kow used: 8.48 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0014852 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.23E-004 atm-m3/mole Group Method: 1.69E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.554E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 8.48 (KowWin est) Log Kaw used: -1.762 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.242 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.1292 Biowin2 (Non-Linear Model) : 0.0008 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.2587 (weeks-months) Biowin4 (Primary Survey Model) : 3.4418 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4227 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6946 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): 0.000587 Pa (4.4E-006 mm Hg) Log Koa (Koawin est ): 10.242 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00511 Octanol/air (Koa) model: 0.00429 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.156 Mackay model : 0.29 Octanol/air (Koa) model: 0.255 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 236.4020 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 266.8020 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.543 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 28.865 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): 0.223 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.616E+005 Log Koc: 5.208 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 = 1.000 (BCF = 10) log Kow used: 8.48 (estimated) Volatilization from Water: Henry LC: 1.69E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 657.8 hours (27.41 days) Half-Life from Model Lake : 7335 hours (305.6 days) Removal In Wastewater Treatment: Total removal: 94.03 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.25 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 0.00548 0.356 1000 Water 1.91 900 1000 Soil 28 1.8e+003 1000 Sediment 70 8.1e+003 0 Persistence Time: 3.1e+003 hr
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