2,2′,4,5′-PCB C12H6Cl4 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) = 6.34
 Log Kow (Exper. database match) = 6.22
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 359.51 (Adapted Stein & Brown method)
 Melting Pt (deg C): 122.32 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 8.45E-006 (Modified Grain method)
 VP (exp database): 8.48E-06 mm Hg at 25 deg C
 Subcooled liquid VP: 7.78E-005 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): 0.06665
 log Kow used: 6.22 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 0.0781 mg/L (20 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.032245 mg/L
 Wat Sol (Exper. database match) = 0.08
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.25E-004 atm-m3/mole
 Group Method: 2.23E-004 atm-m3/mole
 Exper Database: 2.10E-04 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.871E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 6.22 (exp database)
 Log Kaw used: -2.066 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 8.286
 Log Koa (experimental database): 8.390

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.1211
 Biowin2 (Non-Linear Model) : 0.0001
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.7275 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.7651 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0825
 Biowin6 (MITI Non-Linear Model): 0.0023
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -1.3456
 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): 0.0104 Pa (7.78E-005 mm Hg)
 Log Koa (Exp database): 8.390
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000289 
 Octanol/air (Koa) model: 6.03E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0103 
 Mackay model : 0.0226 
 Octanol/air (Koa) model: 0.0048 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.7718 E-12 cm3/molecule-sec
 Half-Life = 13.859 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0165 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4.482E+004
 Log Koc: 4.651 

 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 = 4.709 (BCF = 5.122e+004)
 log Kow used: 6.22 (expkow database)

 Volatilization from Water:
 Henry LC: 0.00021 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 6.508 hours
 Half-Life from Model Lake : 214.3 hours (8.928 days)

 Removal In Wastewater Treatment:
 Total removal: 92.92 percent
 Total biodegradation: 0.77 percent
 Total sludge adsorption: 92.02 percent
 Total to Air: 0.12 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.35 333 1000 
 Water 1.19 4.32e+003 1000 
 Soil 48.7 8.64e+003 1000 
 Sediment 49.7 3.89e+004 0 
 Persistence Time: 8.77e+003 hr