Dioctyl succinate C20H38O4 structure

C20H38O4 structure
Molecular Formula C20H38O4
Average mass 342.513 Da
Density 0.9±0.1 g/cm3
Boiling Point 375.2±10.0 °C at 760 mmHg
Flash Point 168.2±17.4 °C
Molar Refractivity 98.3±0.3 cm3
Polarizability 39.0±0.5 10-24cm3
Surface Tension 33.1±3.0 dyne/cm
Molar Volume 365.6±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      2344 (estimated with error: 47) NIST Spectra mainlib_324961
      2313 (Program type: Isothermal; Col… (show more) umn class: Standard non-polar; Column length: 2 m; Column type: Packed; Start T: 220 C; CAS no: 2915573; 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):

      2299 (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: 2915573; 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

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

Density: 0.9±0.1 g/cm3
Boiling Point: 375.2±10.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.3±3.0 kJ/mol
Flash Point: 168.2±17.4 °C
Index of Refraction: 1.450
Molar Refractivity: 98.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 19
#Rule of 5 Violations: 1
ACD/LogP: 7.64
ACD/LogD (pH 5.5): 7.38
ACD/BCF (pH 5.5): 240924.92
ACD/KOC (pH 5.5): 247700.08
ACD/LogD (pH 7.4): 7.38
ACD/BCF (pH 7.4): 240924.92
ACD/KOC (pH 7.4): 247700.08
Polar Surface Area: 53 Å2
Polarizability: 39.0±0.5 10-24cm3
Surface Tension: 33.1±3.0 dyne/cm
Molar Volume: 365.6±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) = 7.28

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 370.00 (Adapted Stein & Brown method)
 Melting Pt (deg C): 14.28 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 4.4E-005 (Modified Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.004167
 log Kow used: 7.28 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.0050183 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 2.93E-005 atm-m3/mole
 Group Method: 7.39E-006 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.759E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 7.28 (KowWin est)
 Log Kaw used: -2.922 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.202
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.1497
 Biowin2 (Non-Linear Model) : 1.0000
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.3193 (days-weeks )
 Biowin4 (Primary Survey Model) : 4.3496 (hours-days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 1.1721
 Biowin6 (MITI Non-Linear Model): 0.9883
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.8010
 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): 0.00587 Pa (4.4E-005 mm Hg)
 Log Koa (Koawin est ): 10.202
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 0.000511 
 Octanol/air (Koa) model: 0.00391 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0181 
 Mackay model : 0.0393 
 Octanol/air (Koa) model: 0.238 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 21.1512 E-12 cm3/molecule-sec
 Half-Life = 0.506 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 6.068 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 0.0287 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1.689E+004
 Log Koc: 4.228 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Total Kb for pH > 8 at 25 deg C : 3.375E-002 L/mol-sec
 Kb Half-Life at pH 8: 237.658 days 
 Kb Half-Life at pH 7: 6.507 years 

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 2.926 (BCF = 843.6)
 log Kow used: 7.28 (estimated)

 Volatilization from Water:
 Henry LC: 7.39E-006 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 148.5 hours (6.188 days)
 Half-Life from Model Lake : 1775 hours (73.97 days)

 Removal In Wastewater Treatment:
 Total removal: 93.94 percent
 Total biodegradation: 0.78 percent
 Total sludge adsorption: 93.16 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 0.732 12.1 1000 
 Water 6.01 208 1000 
 Soil 30.5 416 1000 
 Sediment 62.8 1.87e+003 0 
 Persistence Time: 665 hr




 

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