1-Fluorooctane C8H17F structure

C8H17F structure
Molecular Formula C8H17F
Average mass 132.219 Da
Density 0.8±0.1 g/cm3
Boiling Point 142.2±3.0 °C at 760 mmHg
Flash Point 64.1±10.2 °C
Molar Refractivity 39.3±0.3 cm3
Polarizability 15.6±0.5 10-24cm3
Surface Tension 22.1±3.0 dyne/cm
Molar Volume 166.0±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      789 (estimated with error: 34) NIST Spectra mainlib_157178
      857.9 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 3.3 m; Column type: Packed; Start T: 130 C; CAS no: 463116; Active phase: C78, Branched paraffin; Carrier gas: He; Data type: Kovats RI; Authors: Dallos, A.; Sisak, A.; Kulcsar, Z.; Kovats, E., Pair-wise interactions by gas chromatography VII. Interaction free enthalpies of solutes with secondary alcohol groups, J. Chromatogr. A, 904, 2000, 211-242.) NIST Spectra nist ri
      859.6 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 3.3 m; Column type: Packed; Start T: 130 C; CAS no: 463116; Active phase: C78, Branched paraffin; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Reddy, K.S.; Dutoit, J.-Cl.; Kovats, E. sz., Pair-wise interactions by gas chromatography. I. Interaction free enthalpies of solutes with non-associated primary alcohol groups, J. Chromatogr., 609, 1992, 229-259.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      855 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Start T: 100 C; CAS no: 463116; Active phase: C78, Branched paraffin; Data type: Normal alkane RI; Authors: Dallos, A.; Kresz, R.; Kovats, E., Solvation properties and limiting activity coefficients of halogenated hydrocarbons in C78H158 branched saturated alkane solvent, Fluid Phase Equilib., 210, 2003, 57-67.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 142.2±3.0 °C at 760 mmHg
Vapour Pressure: 7.1±0.3 mmHg at 25°C
Enthalpy of Vaporization: 40.4±0.0 kJ/mol
Flash Point: 64.1±10.2 °C
Index of Refraction: 1.389
Molar Refractivity: 39.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.23
ACD/LogD (pH 5.5): 3.76
ACD/BCF (pH 5.5): 425.73
ACD/KOC (pH 5.5): 2651.76
ACD/LogD (pH 7.4): 3.76
ACD/BCF (pH 7.4): 425.73
ACD/KOC (pH 7.4): 2651.76
Polar Surface Area: 0 Å2
Polarizability: 15.6±0.5 10-24cm3
Surface Tension: 22.1±3.0 dyne/cm
Molar Volume: 166.0±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) = 4.21

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 122.15 (Adapted Stein & Brown method)
 Melting Pt (deg C): -67.50 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 7.17 (Mean VP of Antoine & Grain methods)
 BP (exp database): 142.4 deg C
 VP (exp database): 5.92E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 22.84
 log Kow used: 4.21 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 13.556 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.19E-001 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 5.461E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.21 (KowWin est)
 Log Kaw used: 0.687 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 3.523
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7930
 Biowin2 (Non-Linear Model) : 0.9514
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2053 (weeks )
 Biowin4 (Primary Survey Model) : 3.9260 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6825
 Biowin6 (MITI Non-Linear Model): 0.0951
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.6207
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 789 Pa (5.92 mm Hg)
 Log Koa (Koawin est ): 3.523
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.8E-009 
 Octanol/air (Koa) model: 8.18E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 1.37E-007 
 Mackay model : 3.04E-007 
 Octanol/air (Koa) model: 6.55E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 7.7771 E-12 cm3/molecule-sec
 Half-Life = 1.375 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 16.504 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 2.21E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 934.6
 Log Koc: 2.971 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.574E-017 L/mol-sec
 Kb Half-Life at pH 8: 8.534E+014 years 
 Kb Half-Life at pH 7: 8.534E+015 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.542 (BCF = 34.87)
 log Kow used: 4.21 (estimated)

 Volatilization from Water:
 Henry LC: 0.119 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.179 hours
 Half-Life from Model Lake : 109.3 hours (4.553 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 98.27 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 24.02 percent
 Total to Air: 74.16 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 13.1 33 1000 
 Water 33.8 360 1000 
 Soil 46.3 720 1000 
 Sediment 6.82 3.24e+003 0 
 Persistence Time: 181 hr




 

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