2,3,4,5-tetrachlorophenol C6H2Cl4O 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) = 4.09
 Log Kow (Exper. database match) = 4.21
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 288.07 (Adapted Stein & Brown method)
 Melting Pt (deg C): 85.80 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000162 (Modified Grain method)
 MP (exp database): 116.5 deg C
 Subcooled liquid VP: 0.0013 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): 28.69
 log Kow used: 4.21 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 192.95 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.69E-007 atm-m3/mole
 Group Method: 3.46E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.723E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.21 (exp database)
 Log Kaw used: -5.161 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.371
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.0233
 Biowin2 (Non-Linear Model) : 0.0006
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.9167 (months )
 Biowin4 (Primary Survey Model) : 2.8915 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1194
 Biowin6 (MITI Non-Linear Model): 0.0117
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.7877
 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): 0.173 Pa (0.0013 mm Hg)
 Log Koa (Koawin est ): 9.371
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.73E-005 
 Octanol/air (Koa) model: 0.000577 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000625 
 Mackay model : 0.00138 
 Octanol/air (Koa) model: 0.0441 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.5459 E-12 cm3/molecule-sec
 Half-Life = 6.919 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 83.026 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.001 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2002
 Log Koc: 3.302 

 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 = 2.142 (BCF = 138.6)
 log Kow used: 4.21 (expkow database)

 Volatilization from Water:
 Henry LC: 3.46E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2578 hours (107.4 days)
 Half-Life from Model Lake : 2.826E+004 hours (1177 days)

 Removal In Wastewater Treatment:
 Total removal: 40.47 percent
 Total biodegradation: 0.40 percent
 Total sludge adsorption: 40.06 percent
 Total to Air: 0.01 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.691 166 1000 
 Water 10.7 1.44e+003 1000 
 Soil 83.2 2.88e+003 1000 
 Sediment 5.36 1.3e+004 0 
 Persistence Time: 2.17e+003 hr