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2-Chloro-1-fluoro-4-iodobenzene
c1cc(c(cc1I)Cl)F
InChI=1S/C6H3ClFI/c7-5-3-4(9)1-2-6(5)8/h1-3H
OMASDGWBVAVFQZ-UHFFFAOYSA-N
CSID:2006732, http://www.chemspider.com/Chemical-Structure.2006732.html (accessed 16:54, Jul 7, 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) = 4.01 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 222.11 (Adapted Stein & Brown method) Melting Pt (deg C): 20.14 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.118 (Mean VP of Antoine & Grain methods) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 8.274 log Kow used: 4.01 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 19.008 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 1.08E-003 atm-m3/mole Group Method: 4.06E-003 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.812E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 4.01 (KowWin est) Log Kaw used: -1.355 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 5.365 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.1256 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.9740 (months ) Biowin4 (Primary Survey Model) : 3.1988 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.3866 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.1475 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): 14.7 Pa (0.11 mm Hg) Log Koa (Koawin est ): 5.365 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 2.05E-007 Octanol/air (Koa) model: 5.69E-008 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 7.39E-006 Mackay model : 1.64E-005 Octanol/air (Koa) model: 4.55E-006 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.3053 E-12 cm3/molecule-sec Half-Life = 35.040 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 1.19E-005 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 717.6 Log Koc: 2.856 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 = 2.384 (BCF = 242.1) log Kow used: 4.01 (estimated) Volatilization from Water: Henry LC: 0.00406 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 1.865 hours Half-Life from Model Lake : 154.6 hours (6.443 days) Removal In Wastewater Treatment: Total removal: 69.69 percent Total biodegradation: 0.18 percent Total sludge adsorption: 22.94 percent Total to Air: 46.58 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 6.21 841 1000 Water 8.79 1.44e+003 1000 Soil 82.3 2.88e+003 1000 Sediment 2.7 1.3e+004 0 Persistence Time: 997 hr
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