Squalane C30H62 structure

C30H62 structure
Molecular Formula C30H62
Average mass 422.813 Da
Density 0.8±0.1 g/cm3
Boiling Point 470.3±0.0 °C at 760 mmHg
Flash Point 217.8±0.0 °C
Molar Refractivity 140.8±0.3 cm3
Polarizability 55.8±0.5 10-24cm3
Surface Tension 28.0±3.0 dyne/cm
Molar Volume 526.0±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      viscous colourless liquid Oxford University Chemical Safety Data (No longer updated) More details
    • Stability:

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 Oxford University Chemical Safety Data (No longer updated) More details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

      26-37 Alfa Aesar A17931
      36/37/38 Alfa Aesar A17931
      GHS07 Biosynth W-109407
      H315; H319; H335 Biosynth W-109407
      H315-H319-H335 Alfa Aesar A17931
      P261; P305+P351+P338 Biosynth W-109407
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A17931
      Safety glasses. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar A17931
      Warning Biosynth W-109407
      WARNING: Irritates lungs, eyes, skin Alfa Aesar A17931
  • Gas Chromatography
    • Retention Index (Kovats):

      2619 (estimated with error: 39) NIST Spectra mainlib_62218, replib_17348, replib_227596
      2665 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.21 mm; Column length: 17.5 m; Column type: Capillary; Start T: 240 C; CAS no: 111013; Active phase: SE-30; Carrier gas: He; Data type: Kovats RI; Authors: Pozhidaev, V.M.; Berezkin, V.G.; Korolev, A.A.; Popova, T.P.; Pozhidaeva, K.A., Retention indices of polycyclic aromatic hydrocarbons on quartz capillary columns with chemically immobilized stationary phases, Zh. Anal. Khim., 43, 1988, 1082-1088., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.21 mm; Column length: 17.5 m; Column type: Capillary; Start T: 260 C; CAS no: 111013; Active phase: SE-30; Carrier gas: He; Data type: Kovats RI; Authors: Pozhidaev, V.M.; Berezkin, V.G.; Korolev, A.A.; Popova, T.P.; Pozhidaeva, K.A., Retention indices of polycyclic aromatic hydrocarbons on quartz capillary columns with chemically immobilized stationary phases, Zh. Anal. Khim., 43, 1988, 1082-1088.) NIST Spectra nist ri
      2666 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.21 mm; Column length: 17.5 m; Column type: Capillary; Start T: 240 C; CAS no: 111013; Active phase: SE-30; Carrier gas: He; Data type: Kovats RI; Authors: Pozhidaev, V.M.; Berezkin, V.G.; Korolev, A.A.; Popova, T.P.; Pozhidaeva, K.A., Retention indices of polycyclic aromatic hydrocarbons on quartz capillary columns with chemically immobilized stationary phases, Zh. Anal. Khim., 43, 1988, 1082-1088., Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.21 mm; Column length: 17.5 m; Column type: Capillary; Start T: 260 C; CAS no: 111013; Active phase: SE-30; Carrier gas: He; Data type: Kovats RI; Authors: Pozhidaev, V.M.; Berezkin, V.G.; Korolev, A.A.; Popova, T.P.; Pozhidaeva, K.A., Retention indices of polycyclic aromatic hydrocarbons on quartz capillary columns with chemically immobilized stationary phases, Zh. Anal. Khim., 43, 1988, 1082-1088.) NIST Spectra nist ri
      2667 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.21 mm; Column length: 17.5 m; Column type: Capillary; Start T: 240 C; CAS no: 111013; Active phase: SE-30; Carrier gas: He; Data type: Kovats RI; Authors: Pozhidaev, V.M.; Berezkin, V.G.; Korolev, A.A.; Popova, T.P.; Pozhidaeva, K.A., Retention indices of polycyclic aromatic hydrocarbons on quartz capillary columns with chemically immobilized stationary phases, Zh. Anal. Khim., 43, 1988, 1082-1088.) NIST Spectra nist ri
      2657 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.21 mm; Column length: 17.5 m; Column type: Capillary; Start T: 240 C; CAS no: 111013; Active phase: SE-52; Carrier gas: He; Data type: Kovats RI; Authors: Pozhidaev, V.M.; Berezkin, V.G.; Korolev, A.A.; Popova, T.P.; Pozhidaeva, K.A., Retention indices of polycyclic aromatic hydrocarbons on quartz capillary columns with chemically immobilized stationary phases, Zh. Anal. Khim., 43, 1988, 1082-1088.) NIST Spectra nist ri
      2658.1 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.21 mm; Column length: 17.5 m; Column type: Capillary; Start T: 260 C; CAS no: 111013; Active phase: SE-52; Carrier gas: He; Data type: Kovats RI; Authors: Pozhidaev, V.M.; Berezkin, V.G.; Korolev, A.A.; Popova, T.P.; Pozhidaeva, K.A., Retention indices of polycyclic aromatic hydrocarbons on quartz capillary columns with chemically immobilized stationary phases, Zh. Anal. Khim., 43, 1988, 1082-1088.) NIST Spectra nist ri
      2658.5 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.21 mm; Column length: 17.5 m; Column type: Capillary; Start T: 260 C; CAS no: 111013; Active phase: SE-52; Carrier gas: He; Data type: Kovats RI; Authors: Pozhidaev, V.M.; Berezkin, V.G.; Korolev, A.A.; Popova, T.P.; Pozhidaeva, K.A., Retention indices of polycyclic aromatic hydrocarbons on quartz capillary columns with chemically immobilized stationary phases, Zh. Anal. Khim., 43, 1988, 1082-1088.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2663 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Description: 50C=> 20C/min => 130C =>4C/min => 300C (20min); CAS no: 111013; Active phase: CP Sil 5 CB; Carrier gas: He; Phase thickness: 0.2 um; Data type: Normal alkane RI; Authors: Kenig, F.; Sinninghe Damste, J.S.; Kock-van Dalen, A.C.; Rijpstra, W.I.C.; Huc, A.Y.; de Leeuw, J.W., Occurrence and origin of mono-, di-, and trimethylalkanes in modern and holocene cyanobacterial mats from Abu Dhabi, United Arab Emirates, Geochim. Cosmochim. Acta, 59(14), 1995, 2999-3015.) NIST Spectra nist ri
      2668 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.21 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 40 C; End T: 280 C; CAS no: 111013; Active phase: SE-30; Carrier gas: He; Data type: Normal alkane RI; Authors: Pozhidaev, V.M.; Berezkin, V.G.; Korolev, A.A.; Popova, T.P.; Pozhideava, Capillary chromatography of polycyclic aromatic hydrocarbons on a home-produced capillary column with immobilized stationary liquid phase SE-30, Zh. Anal. Khim., 62(12), 1987, 2222-2226.) NIST Spectra nist ri
      2657 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.21 mm; Column length: 17.5 m; Column type: Capillary; Start T: 240 C; CAS no: 111013; Active phase: SE-52; Carrier gas: He; Data type: Normal alkane RI; Authors: Pozhidaev, V.M.; Berezkin, V.G.; Korolev, A.A.; Popova, T.P.; Pozhidaeva, K.A., Retention indices of polycyclic aromatic hydrocarbons on quartz capillary columns with chemically immobilized stationary phases, Zh. Anal. Khim., 43, 1988, 1082-1088.) NIST Spectra nist ri
      2658.8 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column diameter: 0.21 mm; Column length: 17.5 m; Column type: Capillary; Start T: 260 C; CAS no: 111013; Active phase: SE-52; Carrier gas: He; Data type: Normal alkane RI; Authors: Pozhidaev, V.M.; Berezkin, V.G.; Korolev, A.A.; Popova, T.P.; Pozhidaeva, K.A., Retention indices of polycyclic aromatic hydrocarbons on quartz capillary columns with chemically immobilized stationary phases, Zh. Anal. Khim., 43, 1988, 1082-1088.) NIST Spectra nist ri
      2630 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 111013; Active phase: Apiezon; Data type: Normal alkane RI; Authors: Petrov, A.A., Hydrocarbons of petroleum, Nauka (publishing house), Moscow, 1984, 263., Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; Heat rate: 2 K/min; Start T: 130 C; End T: 300 C; CAS no: 111013; Active phase: Apiezon L; Data type: Normal alkane RI; Authors: Shlyakhov, A.F., Gas chromatography in organic geochemistry, Nedra, Moscow, 1984, 221.) NIST Spectra nist ri
      2632 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 111013; Active phase: Apiezon; Data type: Normal alkane RI; Authors: Petrov, A.A., Hydrocarbons of petroleum, Nauka (publishing house), Moscow, 1984, 263.) NIST Spectra nist ri
    • Retention Index (Linear):

      2664.4 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.21 mm; Column length: 17.5 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 100 C; End T: 280 C; CAS no: 111013; Active phase: SE-30; Carrier gas: He; Data type: Linear RI; Authors: Pozhidaev, V.M.; Berezkin, V.G.; Korolev, A.A.; Popova, T.P.; Pozhidaeva, K.A., Retention indices of polycyclic aromatic hydrocarbons on quartz capillary columns with chemically immobilized stationary phases, Zh. Anal. Khim., 43, 1988, 1082-1088.) NIST Spectra nist ri
      2663 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.20 mm; Column length: 12.5 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 120 C; End T: 325 C; End time: 5 min; CAS no: 111013; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.11 um; Data type: Linear RI; Authors: Tokuda, H.; Saitoh, E.; Kimura, Y.; Takano, S., Automated analysis of various compounds with a wide range of boiling points by capillary gas chromatgraphy based on retention indices, J. Chromatogr., 454, 1988, 109-120.) NIST Spectra nist ri
      2660 (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: 50 C; End T: 260 C; Start time: 3 min; CAS no: 111013; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Zhao, Y.P.; Wang X.Y.; Wang, Z.C.; Lu Y.; Fu, C.X.; Chen, S.Y., Essential oil of Actinidia macrosperma, a catnip response kiwi endemic to China, Journal of Zhejiang University SCIENCE B, 7(9), 2006, 708-712.) NIST Spectra nist ri
      2656.1 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.21 mm; Column length: 17.5 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 100 C; End T: 280 C; CAS no: 111013; Active phase: SE-52; Carrier gas: He; Data type: Linear RI; Authors: Pozhidaev, V.M.; Berezkin, V.G.; Korolev, A.A.; Popova, T.P.; Pozhidaeva, K.A., Retention indices of polycyclic aromatic hydrocarbons on quartz capillary columns with chemically immobilized stationary phases, Zh. Anal. Khim., 43, 1988, 1082-1088.) 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: 470.3±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 70.5±0.8 kJ/mol
Flash Point: 217.8±0.0 °C
Index of Refraction: 1.448
Molar Refractivity: 140.8±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 21
#Rule of 5 Violations: 1
ACD/LogP: 15.59
ACD/LogD (pH 5.5): 13.46
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 13.46
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 0 Å2
Polarizability: 55.8±0.5 10-24cm3
Surface Tension: 28.0±3.0 dyne/cm
Molar Volume: 526.0±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) = 14.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 408.49 (Adapted Stein & Brown method)
 Melting Pt (deg C): 74.73 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000275 (Modified Grain method)
 MP (exp database): -38 deg C
 BP (exp database): 350 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 2.042e-010
 log Kow used: 14.63 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 4.2283e-007 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.53E+003 atm-m3/mole
 Group Method: 2.03E+004 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 7.493E+005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 14.63 (KowWin est)
 Log Kaw used: 4.796 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.834
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.5462
 Biowin2 (Non-Linear Model) : 0.0476
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.2648 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.2377 (weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : -0.0559
 Biowin6 (MITI Non-Linear Model): 0.0372
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.3798
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 2.5230
 BioHC Half-Life (days) : 333.4541

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.0367 Pa (0.000275 mm Hg)
 Log Koa (Koawin est ): 9.834
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.18E-005 
 Octanol/air (Koa) model: 0.00167 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00295 
 Mackay model : 0.0065 
 Octanol/air (Koa) model: 0.118 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 40.4595 E-12 cm3/molecule-sec
 Half-Life = 0.264 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 3.172 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00472 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.494E+008
 Log Koc: 8.174 

 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: 14.63 (estimated)

 Volatilization from Water:
 Henry LC: 1.53E+003 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.098 hours
 Half-Life from Model Lake : 195.3 hours (8.138 days)

 Removal In Wastewater Treatment:
 Total removal: 94.04 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.25 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0902 6.35 1000 
 Water 1.9 900 1000 
 Soil 27.9 1.8e+003 1000 
 Sediment 70.1 8.1e+003 0 
 Persistence Time: 3.1e+003 hr




 

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