Hexafluorobenzene C6F6 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) = 3.20
 Log Kow (Exper. database match) = 2.55
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 68.28 (Adapted Stein & Brown method)
 Melting Pt (deg C): -48.51 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 86.5 (Mean VP of Antoine & Grain methods)
 MP (exp database): 5.3 deg C
 BP (exp database): 80.2 deg C
 VP (exp database): 8.45E+01 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 341.5
 log Kow used: 2.55 (expkow database)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1368.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.36E-002 atm-m3/mole
 Group Method: 2.68E+000 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.201E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.55 (exp database)
 Log Kaw used: -0.255 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.805
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -4.2010
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 0.3464 (recalcitrant)
 Biowin4 (Primary Survey Model) : 3.6601 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.2629
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8361
 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): 1.13E+004 Pa (84.5 mm Hg)
 Log Koa (Koawin est ): 2.805
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 2.66E-010 
 Octanol/air (Koa) model: 1.57E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 9.62E-009 
 Mackay model : 2.13E-008 
 Octanol/air (Koa) model: 1.25E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 0.1474 E-12 cm3/molecule-sec
 Half-Life = 72.577 Days (12-hr day; 1.5E6 OH/cm3)
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 1.55E-008 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3380
 Log Koc: 3.529 

 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 = 1.263 (BCF = 18.34)
 log Kow used: 2.55 (expkow database)

 Volatilization from Water:
 Henry LC: 2.68 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1.392 hours
 Half-Life from Model Lake : 129.6 hours (5.398 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.90 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 1.07 percent
 Total to Air: 98.81 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 48 1.5e+003 1000 
 Water 51.1 4.32e+003 1000 
 Soil 0.442 8.64e+003 1000 
 Sediment 0.51 3.89e+004 0 
 Persistence Time: 178 hr