isodecane C10H22 structure

Flashcard maker : Tyree Bender

C10H22 structure
Molecular Formula C10H22
Average mass 142.282 Da
Density 0.7±0.1 g/cm3
Boiling Point 166.9±3.0 °C at 760 mmHg
Flash Point 38.3±10.3 °C
Molar Refractivity 48.3±0.3 cm3
Polarizability 19.2±0.5 10-24cm3
Surface Tension 23.6±3.0 dyne/cm
Molar Volume 194.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Predicted – Mcule
  • Experimental Physico-chemical Properties
    • Experimental Melting Point:

      -75 °C Jean-Claude Bradley Open Melting Point Dataset 13839
      -74.6 °C Jean-Claude Bradley Open Melting Point Dataset 18805
    • Experimental Boiling Point:

      166 °C Alfa Aesar
      166 °C Alfa Aesar B20849
    • Experimental Flash Point:

      46 °C Alfa Aesar
      46 °C Alfa Aesar
      46 °F (7.7778 °C)
      Alfa Aesar B20849
    • Experimental Gravity:

      0.72 g/mL Alfa Aesar B20849
  • Miscellaneous
    • Safety:

      10/1/1965 12:00:00 AM Alfa Aesar B20849
      10-65 Alfa Aesar B20849
      3 Alfa Aesar B20849
      62 Alfa Aesar B20849
      Danger Alfa Aesar B20849
      DANGER: FLAMMABLE, irritates skin, eyes, lungs Alfa Aesar B20849
      H304-H226 Alfa Aesar B20849
      Oct-65 Alfa Aesar B20849
      P210-P280-P301+P310-P303+P361+P353-P405-P501a Alfa Aesar B20849
  • Gas Chromatography
    • Retention Index (Kovats):

      951 (estimated with error: 39) NIST Spectra mainlib_3836, replib_60761
    • Retention Index (Normal Alkane):

      964 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 0C (3min) =>3C/min => 50C =>5C/min =>220C (30min); CAS no: 34464385; Active phase: CP-Sil5 CB MS; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: Tirillini, B.; Verdelli, G.; Paolocci, F.; Ciccioli, P.; Frattoni, M., The volatile organic compounds from the mycelium of Tuber borchii Vitt., Phytochemistry, 55, 2000, 983-985.) NIST Spectra nist ri
      973 (Program type: Complex; Column… (show more) class: Standard non-polar; Column diameter: 0.32 mm; Column length: 50 m; Column type: Capillary; Description: 0C (3min) =>3C/min => 50C =>5C/min =>220C (30min); CAS no: 34464385; Active phase: CP-Sil5 CB MS; Phase thickness: 0.4 um; Data type: Normal alkane RI; Authors: Tirillini, B.; Verdelli, G.; Paolocci, F.; Ciccioli, P.; Frattoni, M., The volatile organic compounds from the mycelium of Tuber borchii Vitt., Phytochemistry, 55, 2000, 983-985.) NIST Spectra nist ri

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

Density: 0.7±0.1 g/cm3
Boiling Point: 166.9±3.0 °C at 760 mmHg
Vapour Pressure: 2.3±0.1 mmHg at 25°C
Enthalpy of Vaporization: 38.2±0.0 kJ/mol
Flash Point: 38.3±10.3 °C
Index of Refraction: 1.413
Molar Refractivity: 48.3±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 5.89
ACD/LogD (pH 5.5): 4.99
ACD/BCF (pH 5.5): 3629.19
ACD/KOC (pH 5.5): 12294.36
ACD/LogD (pH 7.4): 4.99
ACD/BCF (pH 7.4): 3629.19
ACD/KOC (pH 7.4): 12294.36
Polar Surface Area: 0 Å2
Polarizability: 19.2±0.5 10-24cm3
Surface Tension: 23.6±3.0 dyne/cm
Molar Volume: 194.0±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) = 5.18

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 151.50 (Adapted Stein & Brown method)
 Melting Pt (deg C): -55.45 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 2.39 (Mean VP of Antoine & Grain methods)
 MP (exp database): -74.6 deg C
 BP (exp database): 167.1 deg C
 VP (exp database): 1.89E+00 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 0.8985
 log Kow used: 5.18 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 0.15369 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 5.30E+000 atm-m3/mole
 Group Method: 8.10E+000 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 4.980E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 5.18 (KowWin est)
 Log Kaw used: 2.336 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 2.844
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.7882
 Biowin2 (Non-Linear Model) : 0.9444
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.1831 (weeks )
 Biowin4 (Primary Survey Model) : 3.9115 (days )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5359
 Biowin6 (MITI Non-Linear Model): 0.7218
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2697
 Ready Biodegradability Prediction: YES

 Hydrocarbon Biodegradation (BioHCwin v1.01):
 LOG BioHC Half-Life (days) : 0.8885
 BioHC Half-Life (days) : 7.7359

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 252 Pa (1.89 mm Hg)
 Log Koa (Koawin est ): 2.844
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.19E-008 
 Octanol/air (Koa) model: 1.71E-010 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 4.3E-007 
 Mackay model : 9.52E-007 
 Octanol/air (Koa) model: 1.37E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 11.1021 E-12 cm3/molecule-sec
 Half-Life = 0.963 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 11.561 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 6.91E-007 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 1445
 Log Koc: 3.160 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
 Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
 Log BCF from regression-based method = 3.288 (BCF = 1940)
 log Kow used: 5.18 (estimated)

 Volatilization from Water:
 Henry LC: 5.3 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 1.217 hours
 Half-Life from Model Lake : 113.3 hours (4.721 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
 Total removal: 99.96 percent
 Total biodegradation: 0.15 percent
 Total sludge adsorption: 51.42 percent
 Total to Air: 48.40 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 9.71 23.1 1000 
 Water 29.7 360 1000 
 Soil 11 720 1000 
 Sediment 49.6 3.24e+003 0 
 Persistence Time: 201 hr




 

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