Diethyl sebacate C14H26O4 structure

C14H26O4 structure
Molecular Formula C14H26O4
Average mass 258.354 Da
Density 1.0±0.1 g/cm3
Boiling Point 312.0±0.0 °C at 760 mmHg
Flash Point 135.0±17.4 °C
Molar Refractivity 70.5±0.3 cm3
Polarizability 27.9±0.5 10-24cm3
Surface Tension 32.9±3.0 dyne/cm
Molar Volume 266.6±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1747 (estimated with error: 47) NIST Spectra mainlib_229402, replib_285172, replib_163763, replib_355900
      1746 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 110407; 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
      1804 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 220 C; CAS no: 110407; Active phase: SE-30; Data type: Kovats RI; Authors: Zulaica, J.; Guiochon, G., Separation et identification de di-esters aliphatiques et aromatiques et de trimesters phosphoriques par chromatographie en phase gazeuse, Bull. Soc. Chim. Fr., 6, 1963, 1242-1252.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1752 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 110407; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1745 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 110407; 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
      2272 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 110407; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
    • Retention Index (Linear):

      1759 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 10 K/min; Start T: 100 C; CAS no: 110407; Active phase: SE-30; Substrate: Chromosorb Q; Data type: Linear RI; Authors: Helaimia, F.; Messadi, D., Determination of linear programmed temperature gas chromatography retention indices for some plasticizers, C.R. Acad. Sci. Ser. 2:, 309, 1989, 37-42., 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: 110407; 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
      1764 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 2 m; Column type: Packed; Heat rate: 10 K/min; Start T: 100 C; CAS no: 110407; Active phase: SE-30; Substrate: Chromosorb Q; Data type: Linear RI; Authors: Helaimia, F.; Messadi, D., Determination of linear programmed temperature gas chromatography retention indices for some plasticizers, C.R. Acad. Sci. Ser. 2:, 309, 1989, 37-42.) NIST Spectra nist ri

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

Density: 1.0±0.1 g/cm3
Boiling Point: 312.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 55.3±3.0 kJ/mol
Flash Point: 135.0±17.4 °C
Index of Refraction: 1.441
Molar Refractivity: 70.5±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 0
ACD/LogP: 3.85
ACD/LogD (pH 5.5): 4.03
ACD/BCF (pH 5.5): 676.22
ACD/KOC (pH 5.5): 3693.01
ACD/LogD (pH 7.4): 4.03
ACD/BCF (pH 7.4): 676.22
ACD/KOC (pH 7.4): 3693.01
Polar Surface Area: 53 Å2
Polarizability: 27.9±0.5 10-24cm3
Surface Tension: 32.9±3.0 dyne/cm
Molar Volume: 266.6±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) = 4.33

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 293.66 (Adapted Stein & Brown method)
 Melting Pt (deg C): -6.58 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0015 (Modified Grain method)
 MP (exp database): 5 deg C
 BP (exp database): 305 deg C
 VP (exp database): 5.08E-04 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 4.231
 log Kow used: 4.33 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 80 mg/L (20 deg C)
 Exper. Ref: STEPHEN,H & STEPHEN,T (1963)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 6.3126 mg/L
 Wat Sol (Exper. database match) = 80.00
 Exper. Ref: STEPHEN,H & STEPHEN,T (1963)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.35E-006 atm-m3/mole
 Group Method: 9.30E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.205E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 4.33 (KowWin est)
 Log Kaw used: -3.660 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 7.990
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.9729
 Biowin2 (Non-Linear Model) : 0.9994
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9086 (weeks )
 Biowin4 (Primary Survey Model) : 3.9329 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 1.1260
 Biowin6 (MITI Non-Linear Model): 0.9865
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 1.2805
 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): 0.0677 Pa (0.000508 mm Hg)
 Log Koa (Koawin est ): 7.990
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.43E-005 
 Octanol/air (Koa) model: 2.4E-005 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0016 
 Mackay model : 0.00353 
 Octanol/air (Koa) model: 0.00192 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 12.5139 E-12 cm3/molecule-sec
 Half-Life = 0.855 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 10.257 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00256 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 429.1
 Log Koc: 2.633 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 5.697E-002 L/mol-sec
 Kb Half-Life at pH 8: 140.816 days 
 Kb Half-Life at pH 7: 3.855 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.637 (BCF = 43.34)
 log Kow used: 4.33 (estimated)

 Volatilization from Water:
 Henry LC: 9.3E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1014 hours (42.23 days)
 Half-Life from Model Lake : 1.119E+004 hours (466.3 days)

 Removal In Wastewater Treatment:
 Total removal: 46.91 percent
 Total biodegradation: 0.45 percent
 Total sludge adsorption: 46.43 percent
 Total to Air: 0.03 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 1.38 20.5 1000 
 Water 22 360 1000 
 Soil 70.9 720 1000 
 Sediment 5.77 3.24e+003 0 
 Persistence Time: 515 hr




 

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