Dioctyl sebacate C26H50O4 structure

C26H50O4 structure
Molecular Formula C26H50O4
Average mass 426.673 Da
Density 0.9±0.1 g/cm3
Boiling Point 442.0±13.0 °C at 760 mmHg
Flash Point 198.4±18.2 °C
Molar Refractivity 126.1±0.3 cm3
Polarizability 50.0±0.5 10-24cm3
Surface Tension 33.3±3.0 dyne/cm
Molar Volume 464.7±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      viscous colourless liquid Oxford University Chemical Safety Data (No longer updated) More details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 with strongoxidizing agents. Oxford University Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-MUS LD50 9500 mg kg-1, IVN-RAT LD50 900 mg kg-1, IVN-RBT LD50 540 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      Minimize contact. Oxford University Chemical Safety Data (No longer updated) More details
  • Gas Chromatography
    • Retention Index (Kovats):

      2940 (estimated with error: 47) NIST Spectra mainlib_354237, replib_232996
      2782 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 2432873; Active phase: SE-30; Carrier gas: He; Substrate: Chromosorb G HP (80-100 mesh); Data type: Kovats RI; Authors: Ramsey, J.D.; Lee, T.D.; Osselton, M.D.; Moffat, A.C., Gas-liquid chromatographic retention indices of 296 non-drug substances on SE-30 or OV-1 likely to be encountered in toxicological analyses, J. Chromatogr., 184, 1980, 185-206.) NIST Spectra nist ri
    • Retention Index (Lee):

      458.8 (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: 2432873; 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
      458.7 (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: 2432873; 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
    • Retention Index (Normal Alkane):

      2782 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 2432873; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Ardrey, R.E.; Moffat, A.C., Gas-liquid chromatographic retention indices of 1318 substances of toxicological interest on SE-30 or OV-1 stationary phase, J. Chromatogr., 220, 1981, 195-252.) NIST Spectra nist ri
    • Retention Index (Linear):

      2773 (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: 2432873; Active phase: DB-1; Phase thickness: 0.25 um; Data type: Linear 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
      2778 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 10 K/min; Start T: 100 C; End T: 340 C; CAS no: 2432873; Active phase: SE-30; Carrier gas: N2; Substrate: Chromosorb Q; Data type: Linear RI; Authors: Messadi, D.; Vergnaud, J.-M., Quick identification and analysis of plasticizers in PVC by programmed-temperature gas chromatography using the best stationary phases, J. Appl. Polym. Sci., 24, 1979, 1215-1225.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 442.0±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 69.9±3.0 kJ/mol
Flash Point: 198.4±18.2 °C
Index of Refraction: 1.455
Molar Refractivity: 126.1±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 25
#Rule of 5 Violations: 1
ACD/LogP: 10.23
ACD/LogD (pH 5.5): 9.81
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 5205616.00
ACD/LogD (pH 7.4): 9.81
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 5205616.00
Polar Surface Area: 53 Å2
Polarizability: 50.0±0.5 10-24cm3
Surface Tension: 33.3±3.0 dyne/cm
Molar Volume: 464.7±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) = 10.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 439.62 (Adapted Stein & Brown method)
 Melting Pt (deg C): 77.41 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.53E-007 (Modified Grain method)
 MP (exp database): 56.6 deg C
 Subcooled liquid VP: 8.89E-007 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): 3.856e-006
 log Kow used: 10.23 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.7485e-006 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.60E-004 atm-m3/mole
 Group Method: 5.87E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 6.596E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 10.23 (KowWin est)
 Log Kaw used: -2.184 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 12.414
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1096
 Biowin2 (Non-Linear Model) : 0.9998
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1333 (weeks )
 Biowin4 (Primary Survey Model) : 4.2282 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 1.2182
 Biowin6 (MITI Non-Linear Model): 0.9899
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.9570
 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): 0.000119 Pa (8.89E-007 mm Hg)
 Log Koa (Koawin est ): 12.414
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0253 
 Octanol/air (Koa) model: 0.637 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.478 
 Mackay model : 0.669 
 Octanol/air (Koa) model: 0.981 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 29.6295 E-12 cm3/molecule-sec
 Half-Life = 0.361 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.332 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.573 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 6.65E+005
 Log Koc: 5.823 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.153E-002 L/mol-sec
 Kb Half-Life at pH 8: 1.020 years 
 Kb Half-Life at pH 7: 10.199 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 0.500 (BCF = 3.162)
 log Kow used: 10.23 (estimated)

 Volatilization from Water:
 Henry LC: 5.87E-005 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 22.71 hours
 Half-Life from Model Lake : 421 hours (17.54 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 0.255 8.66 1000 
 Water 3.65 360 1000 
 Soil 29.6 720 1000 
 Sediment 66.5 3.24e+003 0 
 Persistence Time: 1.29e+003 hr




 

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