ChemSpider 2D Image | 1H,1H,2H,2H-PERFLUOROOCTANESULFONIC ACID | C8H5F13O3S

1H,1H,2H,2H-PERFLUOROOCTANESULFONIC ACID

  • Molecular FormulaC8H5F13O3S
  • Average mass428.168 Da
  • Monoisotopic mass427.975189 Da
  • ChemSpider ID106865

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

1H,1H,2H,2H-PERFLUOROOCTANESULFONIC ACID
1-Octanesulfonic acid, 3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro- [ACD/Index Name]
248-580-6 [EINECS]
27619-97-2 [RN]
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluor-1-octansulfonsäure [German] [ACD/IUPAC Name]
3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluoro-1-octanesulfonic acid [ACD/IUPAC Name]
3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctane-1-sulfonic acid
Acide 3,3,4,4,5,5,6,6,7,7,8,8,8-tridécafluoro-1-octanesulfonique [French] [ACD/IUPAC Name]
1H,1H,2H,2H-perfluorooctane sulfonate
1H,1H,2H,2H-Perfluorooctane sulfonic acid
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

MFCD00042455 [DBID]

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

    Density: 1.7±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.330
    Molar Refractivity: 51.0±0.4 cm3
    #H bond acceptors: 3
    #H bond donors: 1
    #Freely Rotating Bonds: 8
    #Rule of 5 Violations: 0
    ACD/LogP: 3.47
    ACD/LogD (pH 5.5): -0.92
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 1.00
    ACD/LogD (pH 7.4): -1.00
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 63 Å2
    Polarizability: 20.2±0.5 10-24cm3
    Surface Tension: 22.4±3.0 dyne/cm
    Molar Volume: 250.2±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) =  3.85

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  257.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  62.63  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000862  (Modified Grain method)
    Subcooled liquid VP: 0.00194 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.06
       log Kow used: 3.85 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9609 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.00E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  4.581E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.85  (KowWin est)
  Log Kaw used:  -1.543  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.393
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7880
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8720  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.3655  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.1012
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.7831
 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):  0.259 Pa (0.00194 mm Hg)
  Log Koa (Koawin est  ): 5.393
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.16E-005 
       Octanol/air (Koa) model:  6.07E-008 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000419 
       Mackay model           :  0.000927 
       Octanol/air (Koa) model:  4.85E-006 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   1.3095 E-12 cm3/molecule-sec
      Half-Life =     8.168 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    98.016 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000673 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.526E+004
      Log Koc:  4.184 

 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 = 0.500 (BCF = 3.162)
       log Kow used: 3.85 (estimated)

 Volatilization from Water:
    Henry LC:  0.0007 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      3.842  hours
    Half-Life from Model Lake :      215.4  hours   (8.976 days)

 Removal In Wastewater Treatment:
    Total removal:              39.43  percent
    Total biodegradation:        0.23  percent
    Total sludge adsorption:    21.28  percent
    Total to Air:               17.92  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.67            196          1000       
   Water     4.04            4.32e+003    1000       
   Soil      93.1            8.64e+003    1000       
   Sediment  1.16            3.89e+004    0          
     Persistence Time: 2.87e+003 hr

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