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5-Fluorobenzo[e]acephenanthrylene
Fc4ccc3c2cc1ccccc1c5c2c(c3c4)ccc5
InChI=1S/C20H11F/c21-13-8-9-15-18(11-13)17-7-3-6-16-14-5-2-1-4-12(14)10-19(15)20(16)17/h1-11H
USWYSJAYHAOLDN-UHFFFAOYSA-N
CSID:8191530, http://www.chemspider.com/Chemical-Structure.8191530.html (accessed 04:31, Jun 1, 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) = 6.02 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 411.30 (Adapted Stein & Brown method) Melting Pt (deg C): 152.43 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.22E-007 (Modified Grain method) Subcooled liquid VP: 4.41E-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): 0.01027 log Kow used: 6.02 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0032428 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 8.18E-006 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 7.688E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.02 (KowWin est) Log Kaw used: -3.476 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.496 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6189 Biowin2 (Non-Linear Model) : 0.3037 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.6018 (weeks-months) Biowin4 (Primary Survey Model) : 3.4577 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0097 Biowin6 (MITI Non-Linear Model): 0.0003 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.1479 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): 0.000588 Pa (4.41E-006 mm Hg) Log Koa (Koawin est ): 9.496 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.0051 Octanol/air (Koa) model: 0.000769 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.156 Mackay model : 0.29 Octanol/air (Koa) model: 0.058 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 119.7934 E-12 cm3/molecule-sec Half-Life = 0.089 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 1.071 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 25.523998 E-17 cm3/molecule-sec Half-Life = 0.045 Days (at 7E11 mol/cm3) Half-Life = 1.078 Hrs 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 : 7.891E+005 Log Koc: 5.897 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 = 3.933 (BCF = 8571) log Kow used: 6.02 (estimated) Volatilization from Water: Henry LC: 8.18E-006 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 119.4 hours (4.973 days) Half-Life from Model Lake : 1440 hours (60 days) Removal In Wastewater Treatment: Total removal: 92.24 percent Total biodegradation: 0.77 percent Total sludge adsorption: 91.46 percent Total to Air: 0.01 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.0141 0.717 1000 Water 4 900 1000 Soil 35.6 1.8e+003 1000 Sediment 60.4 8.1e+003 0 Persistence Time: 2.45e+003 hr
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