2,3,5-Trichlorophenol C6H3Cl3O 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) = 3.45
 Log Kow (Exper. database match) = 3.84
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 262.08 (Adapted Stein & Brown method)
 Melting Pt (deg C): 63.81 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00256 (Modified Grain method)
 MP (exp database): 62 deg C
 BP (exp database): 248-249 @ 250 mm Hg deg C
 VP (exp database): 2.20E-02 mm Hg at 25 deg C
 Subcooled liquid VP: 0.0511 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 90.09
 log Kow used: 3.84 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 808.19 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.28E-007 atm-m3/mole
 Group Method: 4.06E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.383E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.84 (exp database)
 Log Kaw used: -5.031 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.871
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2221
 Biowin2 (Non-Linear Model) : 0.0072
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.1994 (months )
 Biowin4 (Primary Survey Model) : 3.1065 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2239
 Biowin6 (MITI Non-Linear Model): 0.0430
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.4809
 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): 6.81 Pa (0.0511 mm Hg)
 Log Koa (Koawin est ): 8.871
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.4E-007 
 Octanol/air (Koa) model: 0.000182 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.59E-005 
 Mackay model : 3.52E-005 
 Octanol/air (Koa) model: 0.0144 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 4.9553 E-12 cm3/molecule-sec
 Half-Life = 2.159 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 25.902 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 2.56E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1186
 Log Koc: 3.074 

 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 = 1.857 (BCF = 71.91)
 log Kow used: 3.84 (expkow database)

 Volatilization from Water:
 Henry LC: 4.06E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 2028 hours (84.49 days)
 Half-Life from Model Lake : 2.224E+004 hours (926.6 days)

 Removal In Wastewater Treatment:
 Total removal: 23.35 percent
 Total biodegradation: 0.27 percent
 Total sludge adsorption: 23.06 percent
 Total to Air: 0.02 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.575 51.8 1000 
 Water 12.2 1.44e+003 1000 
 Soil 84.7 2.88e+003 1000 
 Sediment 2.47 1.3e+004 0 
 Persistence Time: 1.92e+003 hr