Di-n-Amyl phthalate C18H26O4 structure

C18H26O4 structure
Molecular Formula C18H26O4
Average mass 306.397 Da
Density 1.0±0.1 g/cm3
Boiling Point 357.0±10.0 °C at 760 mmHg
Flash Point 188.8±8.5 °C
Molar Refractivity 86.9±0.3 cm3
Polarizability 34.4±0.5 10-24cm3
Surface Tension 37.4±3.0 dyne/cm
Molar Volume 297.3±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Safety:

      53-45-61 Alfa Aesar B22910
      60-61-50 Alfa Aesar B22910
      9 Alfa Aesar B22910
      Danger Alfa Aesar B22910
      H360FD-H400 Alfa Aesar B22910
      IRRITANT Matrix Scientific 099041
      P281-P273-P308+P313-P391-P405-P501a Alfa Aesar B22910
      WARNING: Irreversible damage risk, protect skin/eyes/lungs. Alfa Aesar B22910
  • Gas Chromatography
    • Retention Index (Kovats):

      2235 (estimated with error: 47) NIST Spectra mainlib_229844, replib_23276, replib_308979, replib_379565
      2140 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 1.5 m; Column type: Packed; CAS no: 131180; 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
      2120 (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: 131180; Active phase: OV-101; Carrier gas: N2; 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
      2121 (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: 131180; 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
      2122 (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: 131180; 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
    • Retention Index (Normal Alkane):

      2136 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.26 mm; Column length: 54 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 50 C; End T: 240 C; End time: 0 min; Start time: 0 min; CAS no: 131180; Active phase: OV-101; Carrier gas: Helium; Data type: Normal alkane RI; Authors: Zenkevich, I.G.; Ventura, K., Gas Chromatographic Identification of Volatile Products of Thermal Degradation of Bitumen, Zh. Prikl. Khim. (Rus.), , 1991, 1974-1979, In original 1974-1979.) NIST Spectra nist ri
      2119 (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: 131180; 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
      2127 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Other; CAS no: 131180; 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
      2082.7 (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: 131180; 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
      2129.2 (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: 131180; 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
      2135.5 (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: 131180; 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

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

Density: 1.0±0.1 g/cm3
Boiling Point: 357.0±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 60.2±3.0 kJ/mol
Flash Point: 188.8±8.5 °C
Index of Refraction: 1.496
Molar Refractivity: 86.9±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 5.89
ACD/LogD (pH 5.5): 5.89
ACD/BCF (pH 5.5): 17565.42
ACD/KOC (pH 5.5): 38011.38
ACD/LogD (pH 7.4): 5.89
ACD/BCF (pH 7.4): 17565.42
ACD/KOC (pH 7.4): 38011.38
Polar Surface Area: 53 Å2
Polarizability: 34.4±0.5 10-24cm3
Surface Tension: 37.4±3.0 dyne/cm
Molar Volume: 297.3±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) = 5.59
 Log Kow (Exper. database match) = 5.62
 Exper. Ref: Ellington,JJ & Floyd,TL (1996)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 361.31 (Adapted Stein & Brown method)
 Melting Pt (deg C): 27.10 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000196 (Modified Grain method)
 BP (exp database): 342 deg C
 Subcooled liquid VP: 0.000204 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): 0.1787
 log Kow used: 5.62 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 100 mg/L (20 deg C)
 Exper. Ref: BEILSTEIN

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.59513 mg/L
 Wat Sol (Exper. database match) = 100.00
 Exper. Ref: BEILSTEIN

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.16E-006 atm-m3/mole
 Group Method: 8.88E-007 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.422E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.62 (exp database)
 Log Kaw used: -4.054 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 9.674
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1669
 Biowin2 (Non-Linear Model) : 1.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.3992 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.4017 (hours-days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.9171
 Biowin6 (MITI Non-Linear Model): 0.9261
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2114
 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): 0.0272 Pa (0.000204 mm Hg)
 Log Koa (Koawin est ): 9.674
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.00011 
 Octanol/air (Koa) model: 0.00116 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00397 
 Mackay model : 0.00875 
 Octanol/air (Koa) model: 0.0848 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 12.1031 E-12 cm3/molecule-sec
 Half-Life = 0.884 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 10.605 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.00636 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 4966
 Log Koc: 3.696 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 6.408E-002 L/mol-sec
 Kb Half-Life at pH 8: 125.185 days 
 Kb Half-Life at pH 7: 3.427 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.627 (BCF = 424)
 log Kow used: 5.62 (expkow database)

 Volatilization from Water:
 Henry LC: 8.88E-007 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 1156 hours (48.16 days)
 Half-Life from Model Lake : 1.276E+004 hours (531.5 days)

 Removal In Wastewater Treatment:
 Total removal: 89.62 percent
 Total biodegradation: 0.75 percent
 Total sludge adsorption: 88.86 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 1.64 21.2 1000 
 Water 14.5 208 1000 
 Soil 48.2 416 1000 
 Sediment 35.6 1.87e+003 0 
 Persistence Time: 441 hr




 

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