4,4′-Dichlorobenzophenone C13H8Cl2O 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) = 4.44

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 342.22 (Adapted Stein & Brown method)
 Melting Pt (deg C): 107.69 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 6.39E-006 (Modified Grain method)
 MP (exp database): 147.5 deg C
 BP (exp database): 353 deg C
 Subcooled liquid VP: 0.000112 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): 3.796
 log Kow used: 4.44 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 7.802 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.07E-006 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.562E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.44 (KowWin est)
 Log Kaw used: -4.359 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.799
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2700
 Biowin2 (Non-Linear Model) : 0.0064
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.2086 (months )
 Biowin4 (Primary Survey Model) : 3.1325 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1609
 Biowin6 (MITI Non-Linear Model): 0.0333
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.1238
 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): 0.0149 Pa (0.000112 mm Hg)
 Log Koa (Koawin est ): 8.799
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000201 
 Octanol/air (Koa) model: 0.000155 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0072 
 Mackay model : 0.0158 
 Octanol/air (Koa) model: 0.0122 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.5007 E-12 cm3/molecule-sec
 Half-Life = 4.277 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 51.325 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0115 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 2826
 Log Koc: 3.451 

 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 = 1.876 (BCF = 75.13)
 log Kow used: 4.44 (estimated)

 Volatilization from Water:
 Henry LC: 1.07E-006 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 868.7 hours (36.2 days)
 Half-Life from Model Lake : 9610 hours (400.4 days)

 Removal In Wastewater Treatment:
 Total removal: 52.85 percent
 Total biodegradation: 0.50 percent
 Total sludge adsorption: 52.33 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 0.827 103 1000 
 Water 11.2 1.44e+003 1000 
 Soil 78.4 2.88e+003 1000 
 Sediment 9.59 1.3e+004 0 
 Persistence Time: 2e+003 hr