1-Octacosene C28H56 structure

C28H56 structure
Molecular Formula C28H56
Average mass 392.744 Da
Density 0.8±0.1 g/cm3
Boiling Point 423.5±8.0 °C at 760 mmHg
Flash Point 256.7±10.4 °C
Molar Refractivity 131.5±0.3 cm3
Polarizability 52.1±0.5 10-24cm3
Surface Tension 29.8±3.0 dyne/cm
Molar Volume 485.8±3.0 cm3
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      2794 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Heat rate: 6 K/min; Start T: 60 C; End T: 300 C; CAS no: 18835342; Active phase: CP Sil 8 CB; Carrier gas: H2; Phase thickness: 0.13 um; Data type: Normal alkane RI; Authors: Yruela, I.; Barbe, A.; Grimalt, J.O., Determination of Double Bond Position and Geometry in Linear and High Branched Hydrocarbons and Fatty Acids from Gas Chromatography-Mass Spectrometry of Epoxides and Diols Generated by Stereospecific Resin Hydration, J. Chromatogr. Sci., 28, 1990, 421-427.) 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: 423.5±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 65.2±0.8 kJ/mol
Flash Point: 256.7±10.4 °C
Index of Refraction: 1.454
Molar Refractivity: 131.5±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 25
#Rule of 5 Violations: 1
ACD/LogP: 15.12
ACD/LogD (pH 5.5): 13.22
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 10000000.00
ACD/LogD (pH 7.4): 13.22
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 10000000.00
Polar Surface Area: 0 Å2
Polarizability: 52.1±0.5 10-24cm3
Surface Tension: 29.8±3.0 dyne/cm
Molar Volume: 485.8±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) = 13.96

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 426.38 (Adapted Stein & Brown method)
 Melting Pt (deg C): 132.85 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.97E-007 (Modified Grain method)
 Subcooled liquid VP: 4.8E-006 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 1.19e-009
 log Kow used: 13.96 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.9276e-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 : 1.83E+002 atm-m3/mole
 Group Method: 1.07E+003 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.724E+002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 13.96 (KowWin est)
 Log Kaw used: 3.874 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.086
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6690
 Biowin2 (Non-Linear Model) : 0.3263
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.6296 (weeks-months)
 Biowin4 (Primary Survey Model) : 3.5502 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.7981
 Biowin6 (MITI Non-Linear Model): 0.8839
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8680
 Ready Biodegradability Prediction: NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 2.0330
 BioHC Half-Life (days) : 107.8932

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 0.00064 Pa (4.8E-006 mm Hg)
 Log Koa (Koawin est ): 10.086
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00469 
 Octanol/air (Koa) model: 0.00299 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.145 
 Mackay model : 0.273 
 Octanol/air (Koa) model: 0.193 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 61.2650 E-12 cm3/molecule-sec
 Half-Life = 0.175 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.095 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
 Half-Life = 0.955 Days (at 7E11 mol/cm3)
 Half-Life = 22.920 Hrs
 Fraction sorbed to airborne particulates (phi): 0.209 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.051E+008
 Log Koc: 8.022 

 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: 13.96 (estimated)

 Volatilization from Water:
 Henry LC: 183 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 2.022 hours
 Half-Life from Model Lake : 188.2 hours (7.843 days)

 Removal In Wastewater Treatment:
 Total removal: 94.04 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.26 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 0.0508 3.54 1000 
 Water 1.89 900 1000 
 Soil 28.3 1.8e+003 1000 
 Sediment 69.7 8.1e+003 0 
 Persistence Time: 3.12e+003 hr




 

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