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1,3-Dibromo-2-(4-bromophenoxy)benzene
c1cc(c(c(c1)Br)Oc2ccc(cc2)Br)Br
InChI=1S/C12H7Br3O/c13-8-4-6-9(7-5-8)16-12-10(14)2-1-3-11(12)15/h1-7H
TYDVYKIQSZGUMV-UHFFFAOYSA-N
CSID:10239065, http://www.chemspider.com/Chemical-Structure.10239065.html (accessed 09:43, Apr 24, 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) = 5.88 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 374.81 (Adapted Stein & Brown method) Melting Pt (deg C): 139.86 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.34E-006 (Modified Grain method) Subcooled liquid VP: 3.38E-005 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): 0.02642 log Kow used: 5.88 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.26763 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 7.45E-006 atm-m3/mole Group Method: 2.03E-005 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 4.742E-005 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 5.88 (KowWin est) Log Kaw used: -3.516 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 9.396 Log Koa (experimental database): 9.280 Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.3547 Biowin2 (Non-Linear Model) : 0.0039 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.8339 (months ) Biowin4 (Primary Survey Model) : 2.8773 (weeks ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.2547 Biowin6 (MITI Non-Linear Model): 0.0724 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.3461 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): 0.00451 Pa (3.38E-005 mm Hg) Log Koa (Exp database): 9.280 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.000666 Octanol/air (Koa) model: 0.000468 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.0235 Mackay model : 0.0506 Octanol/air (Koa) model: 0.0361 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.4130 E-12 cm3/molecule-sec Half-Life = 7.570 Days (12-hr day; 1.5E6 OH/cm3) Half-Life = 90.839 Hrs Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.037 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.137E+004 Log Koc: 4.056 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 = 3.827 (BCF = 6720) log Kow used: 5.88 (estimated) Volatilization from Water: Henry LC: 2.03E-005 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 60.24 hours (2.51 days) Half-Life from Model Lake : 826.3 hours (34.43 days) Removal In Wastewater Treatment: Total removal: 91.57 percent Total biodegradation: 0.76 percent Total sludge adsorption: 90.78 percent Total to Air: 0.03 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.629 182 1000 Water 3.36 1.44e+003 1000 Soil 40.3 2.88e+003 1000 Sediment 55.7 1.3e+004 0 Persistence Time: 3.64e+003 hr
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