Perfluorooctanoic Acid C8HF15O2 structure

C8HF15O2 structure
Molecular Formula C8HF15O2
Average mass 414.068 Da
Density 1.7±0.1 g/cm3
Boiling Point 188.0±0.0 °C at 760 mmHg
Flash Point 62.1±25.9 °C
Molar Refractivity 42.9±0.3 cm3
Polarizability 17.0±0.5 10-24cm3
Surface Tension 16.8±3.0 dyne/cm
Molar Volume 237.3±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

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      white or off-white powder Oxford University Chemical Safety Data (No longer updated) More details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

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 Oxford University Chemical Safety Data (No longer updated) More details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

      IPR-RAT LD50 189 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • 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
      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. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Novochemy
      [NC-19376]
      Xn Novochemy
      [NC-19376]
  • 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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