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ChemSpider 2D Image | Perfluorooctanoic Acid | C8HF15O2

Perfluorooctanoic Acid

  • Molecular FormulaC8HF15O2
  • Average mass414.068 Da
  • Monoisotopic mass413.973694 Da
  • ChemSpider ID9180

More details:



Featured data source



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

200-659-6 [EINECS]
206-397-9 [EINECS]
335-67-1 [RN]
Acide pentadécafluorooctanoïque [French] [ACD/IUPAC Name]
ácido perfluoro-octanoico [Portuguese]
n-Perfluorooctanoic acid
nPFOA
Octanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro- [ACD/Index Name]
octanoic acid, pentadecafluoro-
More...

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

947VD76D3L [DBID]
MFCD00004174 [DBID]
171468_ALDRICH [DBID]
77260_FLUKA [DBID]
AI3-19341 [DBID]
BRN 1809678 [DBID]
CCRIS 4386 [DBID]
CCRIS 4693 [DBID]
CHEBI:35549 [DBID]
FC 143 [DBID]
More...
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy [NC-19376]
      white or off-white powder OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Incompatible with bases, oxidizing agents, reducing agents. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      IPR-RAT LD50 189 mg kg-1 OU Chemical Safety Data (No longer updated) More details
      Organic Compound; Organofluoride; Metabolite; Industrial/Workplace Toxin; Synthetic Compound Toxin, Toxin-Target Database T3D3985
    • Safety:

      20/21/22 Novochemy [NC-19376]
      20/21/36/37/39 Novochemy [NC-19376]
      20-26-36/37/39-45-60-61 Alfa Aesar L08862
      22-34-52/53 Alfa Aesar L08862
      26-36/37/39-45 Alfa Aesar L08862
      34 Alfa Aesar L08862
      8 Alfa Aesar L08862
      C,Xn Abblis Chemicals AB1011050
      CORROSIVE Alfa Aesar L08862
      Corrosive SynQuest 2121-3-18, 21757
      Corrosive/Harmful/Hygroscopic/Store under Argon SynQuest 2121-3-18HP
      Danger Alfa Aesar L08862
      Danger Biosynth W-106771
      DANGER: CORROSIVE, burns skin and eyes Alfa Aesar L08862
      GHS05; GHS07 Biosynth W-106771
      GHS07; GHS09 Novochemy [NC-19376]
      H302; H314 Biosynth W-106771
      H314-H302-H412 Alfa Aesar L08862
      H332; H403 Novochemy [NC-19376]
      IRRITANT, CORROSIVE Matrix Scientific 003771
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy [NC-19376]
      P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501a Alfa Aesar L08862
      P280; P305+P351+P338; P310 Biosynth W-106771
      R22,R34,R36/37/38,R53/53 SynQuest 2121-3-18, 21757
      S22,S24/25,S26,S36/37/39,S45 SynQuest 2121-3-18, 21757
      Safety glasses. OU Chemical Safety Data (No longer updated) More details
      Warning Novochemy [NC-19376]
      Xn Novochemy [NC-19376]
    • Chemical Class:

      A fluoroalkanoic acid that is perfluorinated octanoic acid. ChEBI CHEBI:35549
  • Gas Chromatography
    • Retention Index (Kovats):

      175 (estimated with error: 89) NIST Spectra mainlib_231756, replib_17233, replib_375977
    • Retention Index (Linear):

      1045 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: Multi-step temperature program; T(initial)=60C; T(final)=270C; CAS no: 335671; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Tretyakov, K.V., Retention Data. NIST Mass Spectrometry Data Center., 2011.) NIST Spectra nist ri

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

Density: 1.7±0.1 g/cm3
Boiling Point: 188.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.7 mmHg at 25°C
Enthalpy of Vaporization: 46.8±6.0 kJ/mol
Flash Point: 62.1±25.9 °C
Index of Refraction: 1.289
Molar Refractivity: 42.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 7.75
ACD/LogD (pH 5.5): 1.85
ACD/BCF (pH 5.5): 1.90
ACD/KOC (pH 5.5): 4.81
ACD/LogD (pH 7.4): 1.82
ACD/BCF (pH 7.4): 1.80
ACD/KOC (pH 7.4): 4.55
Polar Surface Area: 37 Å2
Polarizability: 17.0±0.5 10-24cm3
Surface Tension: 16.8±3.0 dyne/cm
Molar Volume: 237.3±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) =  6.30

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  203.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  27.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.145  (Modified Grain method)
    MP  (exp database):  55 deg C
    BP  (exp database):  189 @ 736 mm Hg deg C
    VP  (exp database):  5.25E-01 mm Hg at 25 deg C
    Subcooled liquid VP: 1.04 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.02595
       log Kow used: 6.30 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.0020683 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 :   9.08E-002  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  3.044E+000 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  6.30  (KowWin est)
  Log Kaw used:  0.570  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.730
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -1.0009
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.8631  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.4409  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3278
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.9825
 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):  139 Pa (1.04 mm Hg)
  Log Koa (Koawin est  ): 5.730
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.16E-008 
       Octanol/air (Koa) model:  1.32E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.81E-007 
       Mackay model           :  1.73E-006 
       Octanol/air (Koa) model:  1.05E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.5200 E-12 cm3/molecule-sec
      Half-Life =    20.569 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.26E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.662E+004
      Log Koc:  4.425 

 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 = 1.750 (BCF = 56.23)
       log Kow used: 6.30 (estimated)

 Volatilization from Water:
    Henry LC:  0.0908 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:       2.09  hours
    Half-Life from Model Lake :      193.4  hours   (8.059 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              96.21  percent
    Total biodegradation:        0.50  percent
    Total sludge adsorption:    77.31  percent
    Total to Air:               18.40  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.581           494          1000       
   Water     1.15            4.32e+003    1000       
   Soil      45.9            8.64e+003    1000       
   Sediment  52.4            3.89e+004    0          
     Persistence Time: 7.34e+003 hr




                    

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