2,4,6-Tribromo-1,3,5-benzenetriol C6H3Br3O3 structure – Flashcards

Predicted data is generated using the ACD/Labs Percepta Platform – PhysChem Module

Predicted data is generated using the US Environmental Protection Agency’s EPISuite™

 
 Log Octanol-Water Partition Coef (SRC):
 Log Kow (KOWWIN v1.67 estimate) = 3.22

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 383.11 (Adapted Stein & Brown method)
 Melting Pt (deg C): 158.00 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 5.7E-008 (Modified Grain method)
 Subcooled liquid VP: 1.31E-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): 34.88
 log Kow used: 3.22 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3122.2 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.84E-016 atm-m3/mole
 Group Method: 7.22E-016 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.801E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.22 (KowWin est)
 Log Kaw used: -13.804 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 17.024
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5912
 Biowin2 (Non-Linear Model) : 0.0115
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.1586 (months )
 Biowin4 (Primary Survey Model) : 2.9828 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3258
 Biowin6 (MITI Non-Linear Model): 0.1217
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.0783
 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): 0.000175 Pa (1.31E-006 mm Hg)
 Log Koa (Koawin est ): 17.024
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0172 
 Octanol/air (Koa) model: 2.59E+004 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.383 
 Mackay model : 0.579 
 Octanol/air (Koa) model: 1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 200.4200 E-12 cm3/molecule-sec
 Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 0.640 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.481 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3380
 Log Koc: 3.529 

 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 = 1.381 (BCF = 24.06)
 log Kow used: 3.22 (estimated)

 Volatilization from Water:
 Henry LC: 7.22E-016 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.545E+012 hours (6.436E+010 days)
 Half-Life from Model Lake : 1.685E+013 hours (7.021E+011 days)

 Removal In Wastewater Treatment:
 Total removal: 8.06 percent
 Total biodegradation: 0.14 percent
 Total sludge adsorption: 7.92 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 6.29e-009 1.28 1000 
 Water 9.86 1.44e+003 1000 
 Soil 89.7 2.88e+003 1000 
 Sediment 0.421 1.3e+004 0 
 Persistence Time: 2.76e+003 hr