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4-Bromo-3,5-dichlorobenzaldehyde
c1c(cc(c(c1Cl)Br)Cl)C=O
InChI=1S/C7H3BrCl2O/c8-7-5(9)1-4(3-11)2-6(7)10/h1-3H
RTAOUCJQYRVMJD-UHFFFAOYSA-N
CSID:14174749, http://www.chemspider.com/Chemical-Structure.14174749.html (accessed 18:45, 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) = 3.89 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 287.39 (Adapted Stein & Brown method) Melting Pt (deg C): 76.47 (Mean or Weighted MP) VP(mm Hg,25 deg C): 0.00123 (Modified Grain method) Subcooled liquid VP: 0.0038 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): 10.74 log Kow used: 3.89 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 86.067 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Aldehydes Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.94E-006 atm-m3/mole Group Method: 8.48E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 3.826E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 3.89 (KowWin est) Log Kaw used: -3.920 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 7.810 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.4361 Biowin2 (Non-Linear Model) : 0.7057 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 2.1112 (months ) Biowin4 (Primary Survey Model) : 3.1939 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.5637 Biowin6 (MITI Non-Linear Model): 0.3194 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): -0.0368 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): 0.507 Pa (0.0038 mm Hg) Log Koa (Koawin est ): 7.810 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 5.92E-006 Octanol/air (Koa) model: 1.58E-005 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.000214 Mackay model : 0.000473 Octanol/air (Koa) model: 0.00127 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 17.0183 E-12 cm3/molecule-sec Half-Life = 0.629 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 7.542 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.000344 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 144.6 Log Koc: 2.160 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 = 2.295 (BCF = 197.1) log Kow used: 3.89 (estimated) Volatilization from Water: Henry LC: 8.48E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 111.6 hours (4.652 days) Half-Life from Model Lake : 1352 hours (56.31 days) Removal In Wastewater Treatment: Total removal: 25.61 percent Total biodegradation: 0.28 percent Total sludge adsorption: 24.98 percent Total to Air: 0.35 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.379 15.1 1000 Water 13.2 1.44e+003 1000 Soil 83.5 2.88e+003 1000 Sediment 3.01 1.3e+004 0 Persistence Time: 1.64e+003 hr
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