UNII:O5KUD6I57K C9H20O structure – Flashcards

Flashcard maker : Emily Kemp

C9H20O structure
Molecular Formula C9H20O
Average mass 144.255 Da
Density 0.8±0.1 g/cm3
Boiling Point 194.0±0.0 °C at 760 mmHg
Flash Point 80.0±0.0 °C
Molar Refractivity 45.2±0.3 cm3
Polarizability 17.9±0.5 10-24cm3
Surface Tension 27.1±3.0 dyne/cm
Molar Volume 175.0±3.0 cm3
  • Experimental data
  • Predicted – ACD/Labs
  • Predicted – EPISuite
  • Predicted – ChemAxon
  • Experimental Physico-chemical Properties
    • Experimental Boiling Point:

      142 °C / 150 mm Hg (205.7133 °C / 760 mmHg)
      Food and Agriculture Organization of the United Nations 3,5,5-Trimethylhexanol
      194 °C (Oil) FooDB FDB003214
      150 °C / 142 mmHg (216.9918 °C / 760 mmHg)
      FooDB FDB003219
    • Experimental Flash Point:

      79 °C LabNetwork LN00193158
    • Experimental Refraction Index:

      1.435 Food and Agriculture Organization of the United Nations 3,5,5-Trimethylhexanol
      20 FooDB FDB003219
  • Miscellaneous
    • Appearance:

      colourless, to yellow oily liquid or solid with a strong, oily, herbaceous odour Food and Agriculture Organization of the United Nations 3,5,5-Trimethylhexanol
    • Safety:

      GHS07; GHS08; GHS09 Biosynth W-109141
      H315; H319; H373; H411 Biosynth W-109141
      P273; P305+P351+P338 Biosynth W-109141
      Warning Biosynth W-109141
  • Gas Chromatography
    • Retention Index (Kovats):

      1010 (estimated with error: 41) NIST Spectra mainlib_227621, replib_21276, replib_63116, replib_298458
    • Retention Index (Normal Alkane):

      1041 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 3452979; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1049 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.32 mm; Column length: 60 m; Column type: Capillary; CAS no: 3452979; Active phase: SPB-5; Phase thickness: 1 um; Data type: Normal alkane RI; Authors: Begnaud, F.; Peres, C.; Berdague, J.-L., Characterization of volatile effluents of livestock buildings by solid-phase microextraction, Int. J. Environ. Anal. Chem., 83(10), 2003, 837-849.) NIST Spectra nist ri
      1480 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 3452979; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 194.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.1±0.8 mmHg at 25°C
Enthalpy of Vaporization: 50.1±6.0 kJ/mol
Flash Point: 80.0±0.0 °C
Index of Refraction: 1.430
Molar Refractivity: 45.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 2.98
ACD/LogD (pH 5.5): 2.64
ACD/BCF (pH 5.5): 59.60
ACD/KOC (pH 5.5): 649.17
ACD/LogD (pH 7.4): 2.64
ACD/BCF (pH 7.4): 59.60
ACD/KOC (pH 7.4): 649.17
Polar Surface Area: 20 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 27.1±3.0 dyne/cm
Molar Volume: 175.0±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) = 3.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 188.53 (Adapted Stein & Brown method)
 Melting Pt (deg C): -18.65 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.106 (Mean VP of Antoine & Grain methods)
 BP (exp database): 194 deg C
 VP (exp database): 3.00E-01 mm Hg at 20 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 572
 log Kow used: 3.11 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1017.6 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 4.12E-005 atm-m3/mole
 Group Method: 7.92E-005 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.518E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.11 (KowWin est)
 Log Kaw used: -2.774 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 5.884
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.6537
 Biowin2 (Non-Linear Model) : 0.5878
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.8282 (weeks )
 Biowin4 (Primary Survey Model) : 3.6156 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.6109
 Biowin6 (MITI Non-Linear Model): 0.7370
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.2284
 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): 40 Pa (0.3 mm Hg)
 Log Koa (Koawin est ): 5.884
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 7.5E-008 
 Octanol/air (Koa) model: 1.88E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.71E-006 
 Mackay model : 6E-006 
 Octanol/air (Koa) model: 1.5E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 10.5911 E-12 cm3/molecule-sec
 Half-Life = 1.010 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 12.119 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Fraction sorbed to airborne particulates (phi): 4.35E-006 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 29.7
 Log Koc: 1.473 

 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 = 1.696 (BCF = 49.68)
 log Kow used: 3.11 (estimated)

 Volatilization from Water:
 Henry LC: 4.12E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 18.29 hours
 Half-Life from Model Lake : 300.3 hours (12.51 days)

 Removal In Wastewater Treatment:
 Total removal: 8.73 percent
 Total biodegradation: 0.13 percent
 Total sludge adsorption: 6.53 percent
 Total to Air: 2.07 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 2.14 24.2 1000 
 Water 23.2 360 1000 
 Soil 74.2 720 1000 
 Sediment 0.477 3.24e+003 0 
 Persistence Time: 451 hr




 

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