ChemSpider 2D Image | ethyl perfluorocaprylate | C10H5F15O2

ethyl perfluorocaprylate

  • Molecular FormulaC10H5F15O2
  • Average mass442.121 Da
  • Monoisotopic mass442.005005 Da
  • ChemSpider ID69021

More details:






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

3108-24-5 [RN]
Ethyl pentadecafluorooctanoate [ACD/IUPAC Name]
ethyl perfluorocaprylate
Ethyl perfluorooctanoate
Ethyl-pentadecafluoroctanoat [German] [ACD/IUPAC Name]
MFCD00018063 [MDL number]
Octanoic acid, 2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluoro-, ethyl ester [ACD/Index Name]
Octanoic acid, pentadecafluoro-, ethyl ester
Pentadécafluorooctanoate d'éthyle [French] [ACD/IUPAC Name]
173441-60-6 [RN]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.6±0.1 g/cm3
Boiling Point: 167.5±0.0 °C at 760 mmHg
Vapour Pressure: 1.7±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.4±3.0 kJ/mol
Flash Point: 58.3±20.8 °C
Index of Refraction: 1.301
Molar Refractivity: 52.4±0.3 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 1
ACD/LogP: 7.38
ACD/LogD (pH 5.5): 6.33
ACD/BCF (pH 5.5): 37897.36
ACD/KOC (pH 5.5): 65910.05
ACD/LogD (pH 7.4): 6.33
ACD/BCF (pH 7.4): 37897.36
ACD/KOC (pH 7.4): 65910.05
Polar Surface Area: 26 Å2
Polarizability: 20.8±0.5 10-24cm3
Surface Tension: 16.5±3.0 dyne/cm
Molar Volume: 279.1±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) =  7.08

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  165.73  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -9.74  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.92  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.001512
       log Kow used: 7.08 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  7.5989e-005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.86E+001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.387E+002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  7.08  (KowWin est)
  Log Kaw used:  3.198  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.882
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.9128
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   0.5767  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.2438  (months      )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4568
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.0510
 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):  232 Pa (1.74 mm Hg)
  Log Koa (Koawin est  ): 3.882
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.29E-008 
       Octanol/air (Koa) model:  1.87E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.67E-007 
       Mackay model           :  1.03E-006 
       Octanol/air (Koa) model:  1.5E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   0.9145 E-12 cm3/molecule-sec
      Half-Life =    11.696 Days (12-hr day; 1.5E6 OH/cm3)
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.51E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  2.626E+005
      Log Koc:  5.419 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  1.644E+003  L/mol-sec
  Kb Half-Life at pH 8:       7.028  minutes
  Kb Half-Life at pH 7:       1.171  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 4.705 (BCF = 5.072e+004)
       log Kow used: 7.08 (estimated)

 Volatilization from Water:
    Henry LC:  38.6 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.146  hours
    Half-Life from Model Lake :      199.7  hours   (8.322 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.90  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    60.32  percent
    Total to Air:               39.39  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.879           281          1000       
   Water     1.32            4.32e+003    1000       
   Soil      3.89            8.64e+003    1000       
   Sediment  93.9            3.89e+004    0          
     Persistence Time: 6.11e+003 hr




                    

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