ChemSpider 2D Image | 1,1,2,2,3,3,4,5,5,6-Decafluoro-4,6-dimethylcyclohexane | C8H6F10

1,1,2,2,3,3,4,5,5,6-Decafluoro-4,6-dimethylcyclohexane

  • Molecular FormulaC8H6F10
  • Average mass292.117 Da
  • Monoisotopic mass292.030975 Da
  • ChemSpider ID10628076

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,1,2,2,3,3,4,5,5,6-Decafluor-4,6-dimethylcyclohexan [German] [ACD/IUPAC Name]
1,1,2,2,3,3,4,5,5,6-Decafluoro-4,6-dimethylcyclohexane [ACD/IUPAC Name]
1,1,2,2,3,3,4,5,5,6-Décafluoro-4,6-diméthylcyclohexane [French] [ACD/IUPAC Name]
Cyclohexane, 1,1,2,2,3,3,4,5,5,6-decafluoro-4,6-dimethyl- [ACD/Index Name]
29917-43-9 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 112.6±40.0 °C at 760 mmHg
Vapour Pressure: 25.5±0.2 mmHg at 25°C
Enthalpy of Vaporization: 33.7±3.0 kJ/mol
Flash Point: 27.4±19.1 °C
Index of Refraction: 1.314
Molar Refractivity: 38.3±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.67
ACD/LogD (pH 5.5): 3.52
ACD/BCF (pH 5.5): 280.85
ACD/KOC (pH 5.5): 1968.91
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 280.85
ACD/KOC (pH 7.4): 1968.91
Polar Surface Area: 0 Å2
Polarizability: 15.2±0.5 10-24cm3
Surface Tension: 15.5±5.0 dyne/cm
Molar Volume: 196.6±5.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.92

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  90.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -59.15  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  62.3  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.116
       log Kow used: 3.92 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.01352 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.29E+002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.146E+001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.92  (KowWin est)
  Log Kaw used:  3.971  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  -0.051
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.4951
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.2809  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.5056  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4234
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.3284
 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):  7.97E+003 Pa (59.8 mm Hg)
  Log Koa (Koawin est  ): -0.051
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.76E-010 
       Octanol/air (Koa) model:  2.18E-013 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.36E-008 
       Mackay model           :  3.01E-008 
       Octanol/air (Koa) model:  1.75E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.2720 E-12 cm3/molecule-sec
      Half-Life =    39.323 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 2.18E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.086E+004
      Log Koc:  4.611 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.663E-018  L/mol-sec
  Kb Half-Life at pH 8: 1.320E+016  years  
  Kb Half-Life at pH 7: 1.320E+017  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.316 (BCF = 207.1)
       log Kow used: 3.92 (estimated)

 Volatilization from Water:
    Henry LC:  229 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.744  hours
    Half-Life from Model Lake :      162.3  hours   (6.764 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:             100.00  percent
    Total biodegradation:        0.06  percent
    Total sludge adsorption:    15.01  percent
    Total to Air:               84.94  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       40.3            944          1000       
   Water     44.1            4.32e+003    1000       
   Soil      0.34            8.64e+003    1000       
   Sediment  15.3            3.89e+004    0          
     Persistence Time: 207 hr

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