Dioctyl phthalate C24H38O4 structure

C24H38O4 structure
Molecular Formula C24H38O4
Average mass 390.556 Da
Density 1.0±0.1 g/cm3
Boiling Point 416.4±13.0 °C at 760 mmHg
Flash Point 222.3±9.3 °C
Molar Refractivity 114.7±0.3 cm3
Polarizability 45.5±0.5 10-24cm3
Surface Tension 36.5±3.0 dyne/cm
Molar Volume 396.3±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid Oxford University Chemical Safety Data (No longer updated) More details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

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 Oxford University Chemical Safety Data (No longer updated) More details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

      RAT-ORL LD50 31000 mg kg-1, IPR-RAT LD50 30700 mg kg-1 Oxford University Chemical Safety Data (No longer updated) More details
    • Safety:

      36/37 Alfa Aesar 41522
      62-63 Alfa Aesar 41522
      H361 Alfa Aesar 41522
      IRRITANT Matrix Scientific 099799
      P281-P201-P202-P308+P313-P405-P501a Alfa Aesar 41522
      Safety glasses. Adequate ventilation. Oxford University Chemical Safety Data (No longer updated) More details
      Warning Alfa Aesar 41522
      WARNING: Irritates skin and eyes Alfa Aesar 41522
  • Gas Chromatography
    • Retention Index (Kovats):

      2832 (estimated with error: 47) NIST Spectra mainlib_233289, replib_23606, replib_191958, replib_373486
      2682 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 50 m; Column type: Capillary; Start T: 230 C; CAS no: 117840; Active phase: OV-101; Carrier gas: H2; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Friocourt, M.P.; Berthou, F.; Picart, D.; Dreano, Y.; Floch, H.H., Glass Capillary Column Gas Chromatography of Phthalate Esters, J. Chromatogr., 172, 1979, 261-271.) NIST Spectra nist ri
      2685 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column diameter: 0.3 mm; Column length: 42 m; Column type: Capillary; Start T: 250 C; CAS no: 117840; Active phase: SE-30; Carrier gas: He; Phase thickness: 0.39 um; Data type: Kovats RI; Authors: Friocourt, M.P.; Berthou, F.; Picart, D.; Dreano, Y.; Floch, H.H., Glass Capillary Column Gas Chromatography of Phthalate Esters, J. Chromatogr., 172, 1979, 261-271.) NIST Spectra nist ri
      2687 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Packed; Heat rate: 6 K/min; Start T: 70 C; End T: 220 C; CAS no: 117840; Active phase: OV-101; Data type: Kovats RI; Authors: Alley, B.J.; Dykes, H.W.H., Gas-Liquid Chromatographic Determination of Nitrate Esters,Stabilizers and Plasticizers in Nitrocellulose-Base Propellants, J. Chromatogr., 71, 1972, 23-37.) NIST Spectra nist ri
    • Retention Index (Lee):

      420.4 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 8 K/min; Start T: 40 C; End T: 285 C; End time: 29.5 min; Start time: 3 min; CAS no: 117840; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Lee RI; Authors: Donnelly, J.R.; Abdel-Hamid, M.S.; Jeter, J.L.; Gurka, D.F., Application of gas chromatographic retention properties to the identification of environmental contaminants, J. Chromatogr., 642, 1993, 409-415.) NIST Spectra nist ri
      416.1 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 90 C; End T: 250 C; CAS no: 117840; Active phase: DB-5; Carrier gas: Helium; Data type: Lee RI; Authors: Viau, A.C.; Studak, S.M.; Karasek, F.W., Comparative analysis of hazardous compounds on flu-ash from municipal waste incineration by gas chromatography / mass spectrometry, Can. J. Chem., 62, 1984, 2140-2145.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      2686 (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: 117840; 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
      2696.3 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column length: 1.1 m; Column type: Packed; Heat rate: 8.5 K/min; Start T: 50 C; End T: 300 C; CAS no: 117840; Active phase: OV-101; Carrier gas: N2; Substrate: Chromosorb W HP; Data type: Normal alkane RI; Authors: Saxton, W.L., Emergence temperature indices and relative retention times of pesticides and industrial chemicals determined by linear programmed temperature gas chromatography, J. Chromatogr., 393, 1987, 175-194.) NIST Spectra nist ri
      2680 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.20 mm; Column length: 12 m; Column type: Capillary; Description: 1.8 min at 90 C; 90 – 160 C at 25 deg/min; 1.0 min at 160 C; 160 – 275 C at 4 deg/min; CAS no: 117840; Active phase: OV-1; Carrier gas: He; Data type: Normal alkane RI; Authors: Moore, J.M., Detection of selected heroin manufacturing impurities using fused-silica capillary and electron capture-gas chromatography, J. Chromatogr., 281, 1983, 355-361.) NIST Spectra nist ri
      2672.2 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 80C(1min) =>50C/min =>200C => 15C/min => 350C (2min); CAS no: 117840; Active phase: DB-5MS; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: George, C.; Prest, H., A new approach to the analysis of phthalate esters by GC/MS, 2003.) NIST Spectra nist ri
      2689 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.53 mm; Column length: 30 m; Column type: Capillary; Description: 150 0C (0.5 min) ^ 3 0C/min -> 220 0C ^ 5 0C/min -> 275 0C (15 min); CAS no: 117840; Active phase: DB-5; Data type: Normal alkane RI; Authors: Lopez-Avila, V.; Milanes, J.; Beckert, W.F., Single-laboratory evaluation of method 8060 for the determination of phthalates in environmental samples, J. Ass. Offic. Anal. Chem, 74(5), 1991, 793-808.) NIST Spectra nist ri
      2691.9 (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: 15 K/min; Start T: 120 C; End T: 160 C; End time: 16 min; CAS no: 117840; Active phase: DB-5; Data type: Normal alkane RI; Authors: Lopez-Avila, V.; Milanes, J.; Beckert, W.F., Single-laboratory evaluation of method 8060 for the determination of phthalates in environmental samples, J. Ass. Offic. Anal. Chem, 74(5), 1991, 793-808.) NIST Spectra nist ri
    • Retention Index (Linear):

      2741 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Start T: 60 C; End T: 270 C; CAS no: 117840; Active phase: VF-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Liang, Y., Retention Data. NIST Mass Spectrometry Data Center., 2010.) 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: 416.4±13.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 67.0±3.0 kJ/mol
Flash Point: 222.3±9.3 °C
Index of Refraction: 1.490
Molar Refractivity: 114.7±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 18
#Rule of 5 Violations: 1
ACD/LogP: 9.08
ACD/LogD (pH 5.5): 8.53
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 1044640.06
ACD/LogD (pH 7.4): 8.53
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 1044640.06
Polar Surface Area: 53 Å2
Polarizability: 45.5±0.5 10-24cm3
Surface Tension: 36.5±3.0 dyne/cm
Molar Volume: 396.3±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) = 8.54
 Log Kow (Exper. database match) = 8.10
 Exper. Ref: Ellington,JJ & Floyd,TL (1996)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 430.94 (Adapted Stein & Brown method)
 Melting Pt (deg C): 90.23 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 1.45E-006 (Modified Grain method)
 MP (exp database): -4 deg C
 BP (exp database): 220-248 @ 4 mm Hg deg C
 VP (exp database): 1.00E-07 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.0004236
 log Kow used: 8.10 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 0.02 mg/L (25 deg C)
 Exper. Ref: DEFOE,DL ET AL. (1990)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.00045488 mg/L
 Wat Sol (Exper. database match) = 0.02
 Exper. Ref: DEFOE,DL ET AL. (1990)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.18E-005 atm-m3/mole
 Group Method: 7.05E-006 atm-m3/mole
 Exper Database: 2.57E-06 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.759E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 8.10 (exp database)
 Log Kaw used: -3.979 (exp database)
 Log Koa (KOAWIN v1.10 estimate): 12.079
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1268
 Biowin2 (Non-Linear Model) : 0.9999
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.2132 (weeks )
 Biowin4 (Primary Survey Model) : 4.2803 (hours-days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.9632
 Biowin6 (MITI Non-Linear Model): 0.9355
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.3673
 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): 1.33E-005 Pa (1E-007 mm Hg)
 Log Koa (Koawin est ): 12.079
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.225 
 Octanol/air (Koa) model: 0.294 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.89 
 Mackay model : 0.947 
 Octanol/air (Koa) model: 0.959 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 20.5814 E-12 cm3/molecule-sec
 Half-Life = 0.520 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.236 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.919 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.955E+005
 Log Koc: 5.291 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 2.854E-002 L/mol-sec
 Kb Half-Life at pH 8: 281.030 days 
 Kb Half-Life at pH 7: 7.694 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 1.803 (BCF = 63.53)
 log Kow used: 8.10 (expkow database)

 Volatilization from Water:
 Henry LC: 2.57E-006 atm-m3/mole (Henry experimental database)
 Half-Life from Model River: 452.2 hours (18.84 days)
 Half-Life from Model Lake : 5099 hours (212.5 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 0.372 12.5 1000 
 Water 3.72 360 1000 
 Soil 28.9 720 1000 
 Sediment 67 3.24e+003 0 
 Persistence Time: 1.27e+003 hr




 

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