2,6-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) = 4.98
 Exper. Ref: Hansch,C & Leo,A (1985)

 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)
 Subcooled liquid VP: 0.000659 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): 1.851
 log Kow used: 4.98 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 2.41 mg/L (25 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.59619 mg/L
 Wat Sol (Exper. database match) = 2.41
 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 : 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]: 3.029E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.98 (exp database)
 Log Kaw used: -2.027 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 7.007
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.4046
 Biowin2 (Non-Linear Model) : 0.0838
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.3150 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2001 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.1265
 Biowin6 (MITI Non-Linear Model): 0.0325
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.5137
 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): 0.0879 Pa (0.000659 mm Hg)
 Log Koa (Koawin est ): 7.007
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.41E-005 
 Octanol/air (Koa) model: 2.49E-006 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00123 
 Mackay model : 0.00272 
 Octanol/air (Koa) model: 0.0002 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 2.4668 E-12 cm3/molecule-sec
 Half-Life = 4.336 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 52.032 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00198 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.709E+004
 Log Koc: 4.233 

 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 = 3.755 (BCF = 5683)
 log Kow used: 4.98 (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: 77.87 percent
 Total biodegradation: 0.65 percent
 Total sludge adsorption: 75.30 percent
 Total to Air: 1.92 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.17 104 1000 
 Water 8.75 900 1000 
 Soil 69.9 1.8e+003 1000 
 Sediment 19.2 8.1e+003 0 
 Persistence Time: 1.24e+003 hr