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1-Fluoroazulene
c1ccc-2ccc(c2cc1)F
InChI=1S/C10H7F/c11-10-7-6-8-4-2-1-3-5-9(8)10/h1-7H
LRBRLOWDPFYOMQ-UHFFFAOYSA-N
CSID:10228286, http://www.chemspider.com/Chemical-Structure.10228286.html (accessed 17:59, Apr 30, 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) = 3.44 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 201.43 (Adapted Stein & Brown method) Melting Pt (deg C): 2.74 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.483 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 90.92 log Kow used: 3.44 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 51.894 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 9.48E-002 atm-m3/mole Group Method: Incomplete Henrys LC [VP/WSol estimate using EPI values]: 1.029E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.44 (KowWin est) Log Kaw used: 0.588 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 2.852 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.6775 Biowin2 (Non-Linear Model) : 0.7148 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.8739 (weeks ) Biowin4 (Primary Survey Model) : 3.6354 (days-weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.3350 Biowin6 (MITI Non-Linear Model): 0.0040 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3214 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): 59.3 Pa (0.445 mm Hg) Log Koa (Koawin est ): 2.852 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.06E-008 Octanol/air (Koa) model: 1.75E-010 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 1.83E-006 Mackay model : 4.04E-006 Octanol/air (Koa) model: 1.4E-008 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 168.4317 E-12 cm3/molecule-sec Half-Life = 0.064 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 0.762 Hrs Ozone Reaction: OVERALL Ozone Rate Constant = 1.309000 E-17 cm3/molecule-sec Half-Life = 0.875 Days (at 7E11 mol/cm3) Half-Life = 21.011 Hrs Fraction sorbed to airborne particulates (phi): 2.94E-006 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3038 Log Koc: 3.483 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 = 1.945 (BCF = 88.14) log Kow used: 3.44 (estimated) Volatilization from Water: Henry LC: 0.0948 atm-m3/mole (estimated by Bond SAR Method) Half-Life from Model River: 1.245 hours Half-Life from Model Lake : 115.3 hours (4.805 days) Removal In Wastewater Treatment (recommended maximum 95%): Total removal: 97.46 percent Total biodegradation: 0.04 percent Total sludge adsorption: 6.26 percent Total to Air: 91.16 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 1.82 1.42 1000 Water 69.7 360 1000 Soil 25.7 720 1000 Sediment 2.74 3.24e+003 0 Persistence Time: 88.2 hr
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