Icosane C20H42 structure

C20H42 structure
Molecular Formula C20H42
Average mass 282.547 Da
Density 0.8±0.1 g/cm3
Boiling Point 343.4±5.0 °C at 760 mmHg
Flash Point 186.5±7.2 °C
Molar Refractivity 94.7±0.3 cm3
Polarizability 37.5±0.5 10-24cm3
Surface Tension 28.4±3.0 dyne/cm
Molar Volume 358.7±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless crystals or wax-like solid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

      Stable. Combustible. Incompatible with strong oxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar A13853
      Minimize exposure. Oxford University Chemical Safety Data (No longer updated) More details
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A13853
  • Gas Chromatography
    • Retention Index (Kovats):

      2009 (estimated with error: 39) NIST Spectra mainlib_341441, replib_34730, replib_149863, replib_228774
    • Retention Index (Lee):

      345.2 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.2 mm; Column length: 30 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 300 C; End time: 5 min; Start time: 2 min; CAS no: 112958; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Johnson, C.I.; Urso, A.; Geleta, L., Broad spectrum analysis of municipal and industrial effluents discharged into the Peace, Athabasca and Slave river basins: characterization of effluent samples, 1994 – Volume 1 of 2, Northern River Basins Study Project Report No. 121, Norther River Basins Study, Edmonton, Alberta, 1997, 27.) NIST Spectra nist ri
      331.9 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column length: 60 m; Column type: Capillary; CAS no: 112958; Active phase: DB-5; Data type: Lee RI; Authors: Fuentes, M.J.; Font, R.; Gomez-Rico, M.F.; Martin-Gullon, I., Pyrolysis and combustion of waste lubricant oil from diesel cars: Decomposition and pollutants, J. Anal. Appl. Pyrolysis, 79, 2007, 215-226.) NIST Spectra nist ri
      327.63 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 10 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 112958; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
      333.6 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 310 C; Start time: 1 min; CAS no: 112958; Active phase: DB-5MS; Phase thickness: 0.5 um; Data type: Lee RI; Authors: Chen, P.H.; Keeran, W.S.; Van Ausdale, W.A.; Schindler, D.R.; Roberts, D.W., Application of Lee retention indices to the confirmation of tentatively identified compounds from GC/MS analysis of environmental samples, Technical paper, Analytical Services Division, Environmental Science&Engineering, Inc, PO Box 1703, Gainesville, FL 32602, 2002, 11.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2000 (Column class: All column type… (show more) s; CAS no: 112958; Data type: Normal alkane RI value specified by scale definition; Authors: von Kovats, E., 206. Gas-chromatographische Charakterisierung organischer Verbindungen. Teil 1: Retentionsindices aliphatischer Halogenide, Alkohole, Aldehyde und Ketone, Helv. Chim. Acta, 41(7), 1958, 1915-1932.) 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: 343.4±5.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.4 mmHg at 25°C
Enthalpy of Vaporization: 56.4±0.8 kJ/mol
Flash Point: 186.5±7.2 °C
Index of Refraction: 1.441
Molar Refractivity: 94.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 1
ACD/LogP: 11.38
ACD/LogD (pH 5.5): 10.61
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 10.61
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 0 Å2
Polarizability: 37.5±0.5 10-24cm3
Surface Tension: 28.4±3.0 dyne/cm
Molar Volume: 358.7±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) = 10.16

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 333.99 (Adapted Stein & Brown method)
 Melting Pt (deg C): 51.84 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00031 (Modified Grain method)
 MP (exp database): 36.8 deg C
 BP (exp database): 343 deg C
 VP (exp database): 4.62E-06 mm Hg at 25 deg C
 Subcooled liquid VP: 6.04E-006 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): 9.409e-006
 log Kow used: 10.16 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 0.0019 mg/L (25 deg C)
 Exper. Ref: MACKAY,D & SHIU,WY (1981)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 7.7651e-007 mg/L
 Wat Sol (Exper. database match) = 0.00
 Exper. Ref: MACKAY,D & SHIU,WY (1981)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 9.02E+001 atm-m3/mole
 Group Method: 2.13E+002 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.225E+001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 10.16 (KowWin est)
 Log Kaw used: 3.567 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.593
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8299
 Biowin2 (Non-Linear Model) : 0.9361
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1714 (weeks )
 Biowin4 (Primary Survey Model) : 3.9782 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7618
 Biowin6 (MITI Non-Linear Model): 0.8946
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5093
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 1.6017
 BioHC Half-Life (days) : 39.9638

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.000805 Pa (6.04E-006 mm Hg)
 Log Koa (Koawin est ): 6.593
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00373 
 Octanol/air (Koa) model: 9.62E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.119 
 Mackay model : 0.23 
 Octanol/air (Koa) model: 7.69E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 25.2410 E-12 cm3/molecule-sec
 Half-Life = 0.424 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.085 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.174 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 7.852E+005
 Log Koc: 5.895 

 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: 10.16 (estimated)

 Volatilization from Water:
 Henry LC: 90.2 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.715 hours
 Half-Life from Model Lake : 159.7 hours (6.653 days)

 Removal In Wastewater Treatment:
 Total removal: 94.65 percent
 Total biodegradation: 0.72 percent
 Total sludge adsorption: 89.79 percent
 Total to Air: 4.15 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.344 10.2 1000 
 Water 3.74 360 1000 
 Soil 27.8 720 1000 
 Sediment 68.1 3.24e+003 0 
 Persistence Time: 1.24e+003 hr




 

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