Hexachlorocyclopentadiene C5Cl6 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) = 4.63
 Log Kow (Exper. database match) = 5.04
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 241.77 (Adapted Stein & Brown method)
 Melting Pt (deg C): 55.35 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0488 (Mean VP of Antoine & Grain methods)
 MP (exp database): -9 deg C
 BP (exp database): 239 deg C
 VP (exp database): 6.00E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.8747
 log Kow used: 5.04 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 1.8 mg/L (25 deg C)
 Exper. Ref: CALLAHAN,MA ET AL. (1979)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.7939 mg/L
 Wat Sol (Exper. database match) = 1.80
 Exper. Ref: CALLAHAN,MA ET AL. (1979)

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Vinyl/Allyl Halides

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.11E-003 atm-m3/mole
 Group Method: Incomplete
 Exper Database: 2.70E-02 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.002E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.04 (exp database)
 Log Kaw used: 0.043 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 4.997
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.2346
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.3452 (recalcitrant)
 Biowin4 (Primary Survey Model) : 2.6971 (weeks-months)
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0252
 Biowin6 (MITI Non-Linear Model): 0.0002
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.4139
 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): 8 Pa (0.06 mm Hg)
 Log Koa (Koawin est ): 4.997
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.75E-007 
 Octanol/air (Koa) model: 2.44E-008 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.35E-005 
 Mackay model : 3E-005 
 Octanol/air (Koa) model: 1.95E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.3932 E-12 cm3/molecule-sec
 Half-Life = 27.205 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.000339 E-17 cm3/molecule-sec
 Half-Life = 3383.412 Days (at 7E11 mol/cm3)
 Fraction sorbed to airborne particulates (phi): 2.18E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1667
 Log Koc: 3.222 

 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 = 3.181 (BCF = 1516)
 log Kow used: 5.04 (expkow database)

 Volatilization from Water:
 Henry LC: 0.027 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 1.721 hours
 Half-Life from Model Lake : 157.3 hours (6.553 days)

 Removal In Wastewater Treatment:
 Total removal: 94.92 percent
 Total biodegradation: 0.28 percent
 Total sludge adsorption: 55.80 percent
 Total to Air: 38.85 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.66 648 1000 
 Water 3.68 4.32e+003 1000 
 Soil 74.1 8.64e+003 1000 
 Sediment 19.5 3.89e+004 0 
 Persistence Time: 2.47e+003 hr