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11-Fluorobenzo[e]acephenanthrylene
c1ccc-2c(c1)-c3cccc4c3c2cc5c4cc(cc5)F
InChI=1S/C20H11F/c21-13-9-8-12-10-19-15-5-2-1-4-14(15)16-6-3-7-17(20(16)19)18(12)11-13/h1-11H
JJZKFELINDVJLQ-UHFFFAOYSA-N
CSID:160831, http://www.chemspider.com/Chemical-Structure.160831.html (accessed 06:33, Jun 13, 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) = 6.31 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 440.08 (Adapted Stein & Brown method) Melting Pt (deg C): 165.87 (Mean or Weighted MP) VP(mm Hg,25 deg C): 3.06E-008 (Modified Grain method) Subcooled liquid VP: 8.66E-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): 0.005778 log Kow used: 6.31 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.0018614 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.46E-007 atm-m3/mole Group Method: 5.73E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.884E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.31 (KowWin est) Log Kaw used: -4.413 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.723 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -0.8484 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.3955 (recalcitrant) Biowin4 (Primary Survey Model) : 2.7690 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.0157 Biowin6 (MITI Non-Linear Model): 0.0004 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.2136 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): 0.000115 Pa (8.66E-007 mm Hg) Log Koa (Koawin est ): 10.723 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.026 Octanol/air (Koa) model: 0.013 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.484 Mackay model : 0.675 Octanol/air (Koa) model: 0.509 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 12.9108 E-12 cm3/molecule-sec Half-Life = 0.828 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 9.941 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.58 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.301E+006 Log Koc: 6.114 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 = 4.158 (BCF = 1.44e+004) log Kow used: 6.31 (estimated) Volatilization from Water: Henry LC: 5.73E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1682 hours (70.07 days) Half-Life from Model Lake : 1.848E+004 hours (770.1 days) Removal In Wastewater Treatment: Total removal: 93.11 percent Total biodegradation: 0.77 percent Total sludge adsorption: 92.33 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 0.0486 19.9 1000 Water 1.1 4.32e+003 1000 Soil 48.4 8.64e+003 1000 Sediment 50.5 3.89e+004 0 Persistence Time: 1.08e+004 hr
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