DEHA C22H42O4 structure

C22H42O4 structure
Molecular Formula C22H42O4
Average mass 370.566 Da
Density 0.9±0.1 g/cm3
Boiling Point 374.4±0.0 °C at 760 mmHg
Flash Point 168.9±17.4 °C
Molar Refractivity 107.4±0.3 cm3
Polarizability 42.6±0.5 10-24cm3
Surface Tension 32.2±3.0 dyne/cm
Molar Volume 399.4±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      CAUTION: May irritate eyes, skin, and respiratory tract Alfa Aesar L10195
  • Gas Chromatography
    • Retention Index (Kovats):

      2414 (estimated with error: 47) NIST Spectra mainlib_291314, replib_279806, replib_227697, replib_160644, replib_324494
      2381 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 103231; 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
      2383 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 103231; 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 (Normal Alkane):

      2361 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.32 mm; Column length: 25 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 80 C; End T: 260 C; CAS no: 103231; Active phase: Ultra-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Okumura, T., retention indices of environmental chemicals on methyl silicone capillary column, Journal of Environmental Chemistry (Japan), 1(2), 1991, 333-358.) NIST Spectra nist ri
      2381 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 103231; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Schutz, H.; Wollrab A., The significance of the retention index in toxicologic analysis II, Pharmazie in unzerer Zeit, 17(4), 1988, 97-101., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 103231; 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
      2383 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 103231; 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
      2382.1 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column length: 6 ft; Column type: Packed; Heat rate: 8 K/min; Start T: 100 C; End T: 330 C; End time: 8 min; Start time: 4 min; CAS no: 103231; Active phase: UCW-98; Substrate: Diatoport S; Data type: Normal alkane RI; Authors: Krishen, A., Programmed Temperature Gas Chromatography for Identification of Ester Plasticizers, Anal. Chem., 43(8), 1971, 1130-1132.) NIST Spectra nist ri
    • Retention Index (Linear):

      2382 (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: 103231; 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: 103231; 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
      2390 (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: 103231; 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
      2422 (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: 8 K/min; Start T: 50 C; End T: 300 C; End time: 10 min; Start time: 1 min; CAS no: 103231; Active phase: 5 % Phenyl methyl siloxane; Phase thickness: 0.5 um; Data type: Linear RI; Authors: Guisto, R.; Smith, S.R.; Stuart, J.D., Gas chromatographic retention indices, mass, and infrared spectra of industrially important adipate esters, J. Chromatogr. Sci., 31, 1993, 225-230.) 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: 374.4±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.2±3.0 kJ/mol
Flash Point: 168.9±17.4 °C
Index of Refraction: 1.451
Molar Refractivity: 107.4±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 8.10
ACD/LogD (pH 5.5): 7.42
ACD/BCF (pH 5.5): 255822.91
ACD/KOC (pH 5.5): 258569.70
ACD/LogD (pH 7.4): 7.42
ACD/BCF (pH 7.4): 255822.91
ACD/KOC (pH 7.4): 258569.70
Polar Surface Area: 53 Å2
Polarizability: 42.6±0.5 10-24cm3
Surface Tension: 32.2±3.0 dyne/cm
Molar Volume: 399.4±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) = 8.12

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 379.21 (Adapted Stein & Brown method)
 Melting Pt (deg C): 8.96 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 3.2E-006 (Modified Grain method)
 MP (exp database): -67.8 deg C
 BP (exp database): 417 deg C
 VP (exp database): 8.50E-07 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.0005452
 log Kow used: 8.12 (estimated)
 no-melting pt equation used
 Water Sol (Exper. database match) = 0.78 mg/L (22 deg C)
 Exper. Ref: FELDER,JD ET AL. (1986)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.0012859 mg/L
 Wat Sol (Exper. database match) = 0.78
 Exper. Ref: FELDER,JD ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.16E-005 atm-m3/mole
 Group Method: 2.13E-005 atm-m3/mole
 Exper Database: 4.34E-07 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 2.862E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 8.12 (KowWin est)
 Log Kaw used: -4.751 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 12.871
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1363
 Biowin2 (Non-Linear Model) : 0.9999
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2573 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.3091 (hours-days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.8893
 Biowin6 (MITI Non-Linear Model): 0.9316
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2582
 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): 0.000113 Pa (8.5E-007 mm Hg)
 Log Koa (Koawin est ): 12.871
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.0265 
 Octanol/air (Koa) model: 1.82 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.489 
 Mackay model : 0.679 
 Octanol/air (Koa) model: 0.993 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 25.3514 E-12 cm3/molecule-sec
 Half-Life = 0.422 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 5.063 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.584 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4.863E+004
 Log Koc: 4.687 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 6.832E-002 L/mol-sec
 Kb Half-Life at pH 8: 117.423 days 
 Kb Half-Life at pH 7: 3.215 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.782 (BCF = 60.52)
 log Kow used: 8.12 (estimated)

 Volatilization from Water:
 Henry LC: 4.34E-007 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 2599 hours (108.3 days)
 Half-Life from Model Lake : 2.851E+004 hours (1188 days)

 Removal In Wastewater Treatment:
 Total removal: 94.02 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.24 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 0.527 10.1 1000 
 Water 5.57 208 1000 
 Soil 31.8 416 1000 
 Sediment 62.1 1.87e+003 0 
 Persistence Time: 701 hr




 

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