2,4′-PCB C12H8Cl2 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) = 5.05
 Log Kow (Exper. database match) = 5.09
 Exper. Ref: Sangster (1993)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 320.32 (Adapted Stein & Brown method)
 Melting Pt (deg C): 81.47 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000191 (Modified Grain method)
 VP (exp database): 2.09E-03 mm Hg at 25 deg C
 Subcooled liquid VP: 0.00756 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): 1.491
 log Kow used: 5.09 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.17 mg/L (25 deg C)
 Exper. Ref: CHIOU,CT ET AL. (1983)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.59619 mg/L
 Wat Sol (Exper. database match) = 1.17
 Exper. Ref: CHIOU,CT ET AL. (1983)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.27E-004 atm-m3/mole
 Group Method: 3.08E-004 atm-m3/mole
 Exper Database: 2.30E-04 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.760E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.09 (exp database)
 Log Kaw used: -2.027 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 7.117
 Log Koa (experimental database): 7.400

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.2765
 Biowin2 (Non-Linear Model) : 0.0149
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.2929 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.1952 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1265
 Biowin6 (MITI Non-Linear Model): 0.0325
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.7319
 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): 1.01 Pa (0.00756 mm Hg)
 Log Koa (Exp database): 7.400
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.98E-006 
 Octanol/air (Koa) model: 6.17E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.000107 
 Mackay model : 0.000238 
 Octanol/air (Koa) model: 0.000493 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 1.7269 E-12 cm3/molecule-sec
 Half-Life = 6.194 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 74.325 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.000173 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.674E+004
 Log Koc: 4.224 

 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 = 3.839 (BCF = 6907)
 log Kow used: 5.09 (expkow database)

 Volatilization from Water:
 Henry LC: 0.00023 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 5.326 hours
 Half-Life from Model Lake : 183.3 hours (7.64 days)

 Removal In Wastewater Treatment:
 Total removal: 80.95 percent
 Total biodegradation: 0.68 percent
 Total sludge adsorption: 78.72 percent
 Total to Air: 1.55 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.32 149 1000 
 Water 8.23 900 1000 
 Soil 66.6 1.8e+003 1000 
 Sediment 22.8 8.1e+003 0 
 Persistence Time: 1.3e+003 hr