(2E)-1,1,1,4,4,4-Hexafluoro-2-butene C4H2F6 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) = 2.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): -10.63 (Adapted Stein & Brown method)
 Melting Pt (deg C): -127.44 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.5E+003 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 209.5
 log Kow used: 2.92 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 48.274 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.40E+000 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 7.831E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 2.92 (KowWin est)
 Log Kaw used: 2.585 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 0.335
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : -0.3714
 Biowin2 (Non-Linear Model) : 0.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 1.8107 (months )
 Biowin4 (Primary Survey Model) : 3.0623 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3407
 Biowin6 (MITI Non-Linear Model): 0.0000
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6890
 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): 3.24E+005 Pa (2.43E+003 mm Hg)
 Log Koa (Koawin est ): 0.335
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 9.26E-012 
 Octanol/air (Koa) model: 5.31E-013 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 3.34E-010 
 Mackay model : 7.41E-010 
 Octanol/air (Koa) model: 4.25E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 32.5766 E-12 cm3/molecule-sec [Cis-isomer]
 OVERALL OH Rate Constant = 36.9664 E-12 cm3/molecule-sec [Trans-isomer]
 Half-Life = 3.940 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
 Half-Life = 3.472 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 0.087500 E-17 cm3/molecule-sec [Cis-]
 OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec [Trans-]
 Half-Life = 13.097 Days (at 7E11 mol/cm3) [Cis-isomer]
 Half-Life = 6.549 Days (at 7E11 mol/cm3) [Trans-isomer]
 Fraction sorbed to airborne particulates (phi): 5.38E-010 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 725.3
 Log Koc: 2.861 

 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 = 1.550 (BCF = 35.49)
 log Kow used: 2.92 (estimated)

 Volatilization from Water:
 Henry LC: 9.4 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.307 hours
 Half-Life from Model Lake : 121.7 hours (5.069 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.97 percent
 Total biodegradation: 0.02 percent
 Total sludge adsorption: 2.15 percent
 Total to Air: 97.80 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 9.21 7.69 1000 
 Water 88.2 1.44e+003 1000 
 Soil 0.783 2.88e+003 1000 
 Sediment 1.83 1.3e+004 0 
 Persistence Time: 95 hr