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1,5-Dibromo-3-fluoro-2-iodobenzene
c1c(cc(c(c1F)I)Br)Br
InChI=1S/C6H2Br2FI/c7-3-1-4(8)6(10)5(9)2-3/h1-2H
SWURVCDCHYBPGQ-UHFFFAOYSA-N
CSID:9265345, http://www.chemspider.com/Chemical-Structure.9265345.html (accessed 00:13, Jul 5, 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) = 5.14 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 285.48 (Adapted Stein & Brown method) Melting Pt (deg C): 77.50 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00133 (Modified Grain method) Subcooled liquid VP: 0.0042 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): 0.1662 log Kow used: 5.14 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 3.9896 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.31E-004 atm-m3/mole Group Method: 8.29E-004 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.999E-003 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.14 (KowWin est) Log Kaw used: -2.025 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.165 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : -1.2226 Biowin2 (Non-Linear Model) : 0.0000 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.6360 (recalcitrant) Biowin4 (Primary Survey Model) : 2.8792 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : -0.4344 Biowin6 (MITI Non-Linear Model): 0.0000 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.6452 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): 0.56 Pa (0.0042 mm Hg) Log Koa (Koawin est ): 7.165 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.36E-006 Octanol/air (Koa) model: 3.59E-006 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000193 Mackay model : 0.000428 Octanol/air (Koa) model: 0.000287 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 0.3197 E-12 cm3/molecule-sec Half-Life = 33.455 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000311 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1186 Log Koc: 3.074 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 = 3.258 (BCF = 1812) log Kow used: 5.14 (estimated) Volatilization from Water: Henry LC: 0.000829 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 3.365 hours Half-Life from Model Lake : 200.1 hours (8.338 days) Removal In Wastewater Treatment: Total removal: 83.20 percent Total biodegradation: 0.66 percent Total sludge adsorption: 78.38 percent Total to Air: 4.17 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.99 803 1000 Water 2.19 4.32e+003 1000 Soil 82.4 8.64e+003 1000 Sediment 14.4 3.89e+004 0 Persistence Time: 4.89e+003 hr
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