- Double-bond stereo
- 2 of 2 defined stereocentres
(5S,6Z,8E,10E,12R,14Z)-20,20,20-Trifluoro-5,12-dihydroxy-6,8,10,14-icosatetraenoic acid
C(CCC(F)(F)F)C/C=C\C[C@H](/C=C/C=C/C=C\[C@H](CCCC(=O)O)O)O
InChI=1S/C20H29F3O4/c21-20(22,23)16-9-5-1-2-6-11-17(24)12-7-3-4-8-13-18(25)14-10-15-19(26)27/h2-4,6-8,12-13,17-18,24-25H,1,5,9-11,14-16H2,(H,26,27)/b4-3+,6-2-,12-7+,13-8-/t17-,18-/m1/s1
YKIRCSCMMMEEDI-QAASZIRWSA-N
CSID:4446257, http://www.chemspider.com/Chemical-Structure.4446257.html (accessed 13:01, Mar 28, 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) = 5.81 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 476.78 (Adapted Stein & Brown method) Melting Pt (deg C): 187.40 (Mean or Weighted MP) VP(mm Hg,25 deg C): 6.51E-012 (Modified Grain method) Subcooled liquid VP: 3.26E-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): 0.09475 log Kow used: 5.81 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 2.6816 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Vinyl/Allyl Alcohols-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 3.76E-010 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 3.530E-011 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.81 (KowWin est) Log Kaw used: -7.813 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 13.623 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4314 Biowin2 (Non-Linear Model) : 0.0048 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.5079 (weeks-months) Biowin4 (Primary Survey Model) : 3.6545 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4496 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.5764 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): 4.35E-008 Pa (3.26E-010 mm Hg) Log Koa (Koawin est ): 13.623 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 69 Octanol/air (Koa) model: 10.3 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1 Mackay model : 1 Octanol/air (Koa) model: 0.999 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 251.4364 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 265.4964 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 0.510 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 29.006 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 18.833750 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 26.402500 E-17 cm3/molecule-sec [Trans-] Half-Life = 1.460 Hrs (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 1.042 Hrs (at 7E11 mol/cm3) [Trans-isomer] 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 : 387.8 Log Koc: 2.589 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 = 0.750 (BCF = 5.623) log Kow used: 5.81 (estimated) Volatilization from Water: Henry LC: 3.76E-010 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 3.077E+006 hours (1.282E+005 days) Half-Life from Model Lake : 3.357E+007 hours (1.399E+006 days) Removal In Wastewater Treatment: Total removal: 91.15 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.38 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 0.0123 0.601 1000 Water 5.04 900 1000 Soil 39.2 1.8e+003 1000 Sediment 55.7 8.1e+003 0 Persistence Time: 2.26e+003 hr
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