ChemSpider 2D Image | Perfluorooctane | C8F18

Perfluorooctane

  • Molecular FormulaC8F18
  • Average mass438.057 Da
  • Monoisotopic mass437.971252 Da
  • ChemSpider ID9018

More details:






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

206-199-2 [EINECS]
307-34-6 [RN]
4-01-00-00418 [Beilstein]
4-01-00-00418 (Beilstein Handbook Reference) [Beilstein]
6P60ZBK0QL
Octadecafluoroctan [German] [ACD/IUPAC Name]
Octadecafluorooctane [ACD/IUPAC Name]
Octadécafluorooctane [French] [ACD/IUPAC Name]
Octane, 1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-octadecafluoro- [ACD/Index Name]
Perfluorooctane [Wiki]
More...

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

359238_ALDRICH [DBID]
77286_FLUKA [DBID]
BRN 1717142 [DBID]
MFCD00042083 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.7±0.1 g/cm3
Boiling Point: 102.5±0.0 °C at 760 mmHg
Vapour Pressure: 38.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 33.4±0.0 kJ/mol
Flash Point: 30.7±10.2 °C
Index of Refraction: 1.256
Molar Refractivity: 41.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.43
ACD/LogD (pH 5.5): 6.59
ACD/BCF (pH 5.5): 59709.82
ACD/KOC (pH 5.5): 91258.79
ACD/LogD (pH 7.4): 6.59
ACD/BCF (pH 7.4): 59709.82
ACD/KOC (pH 7.4): 91258.79
Polar Surface Area: 0 Å2
Polarizability: 16.6±0.5 10-24cm3
Surface Tension: 12.0±3.0 dyne/cm
Molar Volume: 259.0±3.0 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) =  7.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  102.10  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -58.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  33.9  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -42 deg C
    BP  (exp database):  105.9 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.197e-005
       log Kow used: 7.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  4.3017e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.08E+005  atm-m3/mole
   Group Method:   2.45E+006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.760E+005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.95  (KowWin est)
  Log Kaw used:  7.317  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  0.633
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.6054
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):  -0.0675  (recalcitrant)
   Biowin4 (Primary Survey Model) :   1.7463  (recalcitrant)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1274
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.1693
 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):  4.28E+003 Pa (32.1 mm Hg)
  Log Koa (Koawin est  ): 0.633
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.01E-010 
       Octanol/air (Koa) model:  1.05E-012 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.53E-008 
       Mackay model           :  5.61E-008 
       Octanol/air (Koa) model:  8.44E-011 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.0000 E-12 cm3/molecule-sec
      Half-Life =   -------
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 4.07E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.185E+006
      Log Koc:  6.339 

 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 = 3.506 (BCF = 3209)
       log Kow used: 7.95 (estimated)

 Volatilization from Water:
    Henry LC:  5.08E+005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.136  hours
    Half-Life from Model Lake :      198.8  hours   (8.283 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:             100.00  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    59.88  percent
    Total to Air:               39.95  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.04            1e+005       1000       
   Water     1.24            4.32e+003    1000       
   Soil      0.0127          8.64e+003    1000       
   Sediment  97.7            3.89e+004    0          
     Persistence Time: 6.42e+003 hr




                    

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