ChemSpider 2D Image | 3,5,5-TRIMETHYLHEXANOL | C9H20O

3,5,5-TRIMETHYLHEXANOL

  • Molecular FormulaC9H20O
  • Average mass144.255 Da
  • Monoisotopic mass144.151413 Da
  • ChemSpider ID17881

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1-Hexanol, 3,5,5-trimethyl- [ACD/Index Name]
222-376-7 [EINECS]
3,5,5-Trimethyl-1-hexanol [ACD/IUPAC Name]
3,5,5-Trimethyl-1-hexanol [German] [ACD/IUPAC Name]
3,5,5-Triméthyl-1-hexanol [French] [ACD/IUPAC Name]
3,5,5-Trimethylhexan-1-ol
3,5,5-TRIMETHYLHEXANOL
3,5,5-TRIMETHYLHEXYL ALCOHOL
3452-97-9 [RN]
"3,5,5-TRIMETHYLHEXAN-1-OL"
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

3324 [DBID]
MFCD00036138 [DBID]
O5KUD6I57K [DBID]
UNII:O5KUD6I57K [DBID]
289485_ALDRICH [DBID]
AI3-22142 [DBID]
Caswell No. 892A [DBID]
EPA Pesticide Chemical Code 492200 [DBID]
FEMA No. 3324 [DBID]
NCIOpen2_001207 [DBID]
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  • References
  • Experimental Physico-chemical Properties
  • 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
  • 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, version: 14.00

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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