Try beta.chemspider
1,3,5-Tribromo-2-(4-bromophenoxy)benzene
c1cc(ccc1Oc2c(cc(cc2Br)Br)Br)Br
InChI=1S/C12H6Br4O/c13-7-1-3-9(4-2-7)17-12-10(15)5-8(14)6-11(12)16/h1-6H
BWCNKMFFUGBFGB-UHFFFAOYSA-N
CSID:10239071, http://www.chemspider.com/Chemical-Structure.10239071.html (accessed 15:48, Jun 16, 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) = 6.77 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 405.51 (Adapted Stein & Brown method) Melting Pt (deg C): 161.73 (Mean or Weighted MP) VP(mm Hg,25 deg C): 2.41E-007 (Modified Grain method) Subcooled liquid VP: 6.11E-006 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): 0.001461 log Kow used: 6.77 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.054234 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Neutral Organics Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 2.97E-006 atm-m3/mole Group Method: 8.48E-006 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 1.054E-004 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 6.77 (KowWin est) Log Kaw used: -3.916 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.686 Log Koa (experimental database): 10.130 Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.2068 Biowin2 (Non-Linear Model) : 0.0002 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 1.5235 (recalcitrant) Biowin4 (Primary Survey Model) : 2.6099 (weeks-months) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.1785 Biowin6 (MITI Non-Linear Model): 0.0309 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.4415 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): 0.000815 Pa (6.11E-006 mm Hg) Log Koa (Exp database): 10.130 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00368 Octanol/air (Koa) model: 0.00331 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.117 Mackay model : 0.228 Octanol/air (Koa) model: 0.209 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 1.0221 E-12 cm3/molecule-sec Half-Life = 10.465 Days (12-hr day; 1.5E6 OH/cm3) Ozone Reaction: No Ozone Reaction Estimation Fraction sorbed to airborne particulates (phi): 0.172 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 1.842E+004 Log Koc: 4.265 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 = 4.513 (BCF = 3.256e+004) log Kow used: 6.77 (estimated) Volatilization from Water: Henry LC: 8.48E-006 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 154.4 hours (6.434 days) Half-Life from Model Lake : 1869 hours (77.89 days) Removal In Wastewater Treatment: Total removal: 93.71 percent Total biodegradation: 0.78 percent Total sludge adsorption: 92.93 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.165 251 1000 Water 0.853 4.32e+003 1000 Soil 44.7 8.64e+003 1000 Sediment 54.3 3.89e+004 0 Persistence Time: 1.15e+004 hr
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