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ChemSpider 2D Image | Tetrahydromyrcenol | C10H22O

Tetrahydromyrcenol

  • Molecular FormulaC10H22O
  • Average mass158.281 Da
  • Monoisotopic mass158.167068 Da
  • ChemSpider ID78251

More details:






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

18479-57-7 [RN]
2,6-Dimethyl-2-octanol [ACD/IUPAC Name]
2,6-Dimethyl-2-octanol [German] [ACD/IUPAC Name]
2,6-Diméthyl-2-octanol [French] [ACD/IUPAC Name]
2,6-dimethyloctan-2-ol
242-361-9 [EINECS]
2-Octanol, 2,6-dimethyl- [ACD/Index Name]
MFCD00128268 [MDL number]
octan-2-ol, 2,6-dimethyl-
Tetrahydromyrcenol
More...

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

EKV1VX27WR [DBID]
UNII:EKV1VX27WR [DBID]
AI3-24902 [DBID]
W516503_ALDRICH [DBID]
  • Experimental Physico-chemical Properties
  • Gas Chromatography
    • Retention Index (Kovats):

      1043 (estimated with error: 41) NIST Spectra mainlib_152085, replib_285561
      1089 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column type: Capillary; Start T: 120 C; CAS no: 18479577; Active phase: SE-30; Data type: Kovats RI; Authors: Tudor, E.; Moldovan, D., Temperature Dependence of the Retention Index for Perfumery Compounds on a Se-30 Glass Capillary Column. II. The Hyperbolic Equation, J. Chromatogr., 848, 1999, 215-227.) NIST Spectra nist ri
      1088.6 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 18479577; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri
      1067 (Program type: Isothermal; Col... (show more) umn class: Semi-standard non-polar; Column type: Packed; Start T: 150 C; CAS no: 18479577; Active phase: Apiezon L; Data type: Kovats RI; Authors: ter Heide, R., Studies on Terpenes. III. Gas Chromatography of Acyclic Monoterpene Alcohols, J. Chromatogr., 129, 1976, 143-154.) NIST Spectra nist ri
      1449 (Program type: Isothermal; Col... (show more) umn class: Standard polar; Column type: Packed; Start T: 150 C; CAS no: 18479577; Active phase: Carbowax 20M; Data type: Kovats RI; Authors: ter Heide, R., Studies on Terpenes. III. Gas Chromatography of Acyclic Monoterpene Alcohols, J. Chromatogr., 129, 1976, 143-154.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1090 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 18479577; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Analytical Parameters of Components of Essential Oils for their Chromatographic and Chromato-Spectral Identificaiton. Oxsigenated derivatives of Mono- and Sesquiterpene Hydrocarbons, Rastit, Resursy (Rus.), 33(1), 1997, 16-28, In original 16-28., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 18479577; 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
      1414 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 18479577; 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: 194.5±8.0 °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: 82.5±8.2 °C
Index of Refraction: 1.434
Molar Refractivity: 49.8±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.51
ACD/LogD (pH 5.5): 3.29
ACD/BCF (pH 5.5): 187.06
ACD/KOC (pH 5.5): 1471.97
ACD/LogD (pH 7.4): 3.29
ACD/BCF (pH 7.4): 187.06
ACD/KOC (pH 7.4): 1471.97
Polar Surface Area: 20 Å2
Polarizability: 19.8±0.5 10-24cm3
Surface Tension: 27.7±3.0 dyne/cm
Molar Volume: 191.5±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) =  3.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  192.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -11.77  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.114  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  188.9
       log Kow used: 3.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  324.24 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.47E-005  atm-m3/mole
   Group Method:   9.96E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.257E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.60  (KowWin est)
  Log Kaw used:  -2.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4883
   Biowin2 (Non-Linear Model)     :   0.2764
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6373  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4659  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4575
   Biowin6 (MITI Non-Linear Model):   0.5128
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1217
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  13.6 Pa (0.102 mm Hg)
  Log Koa (Koawin est  ): 6.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.21E-007 
       Octanol/air (Koa) model:  4.37E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  7.97E-006 
       Mackay model           :  1.76E-005 
       Octanol/air (Koa) model:  3.49E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.7836 E-12 cm3/molecule-sec
      Half-Life =     0.837 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    10.040 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.28E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  54.78
      Log Koc:  1.739 

 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 = 2.074 (BCF = 118.7)
       log Kow used: 3.60 (estimated)

 Volatilization from Water:
    Henry LC:  5.47E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      14.75  hours
    Half-Life from Model Lake :      266.4  hours   (11.1 days)

 Removal In Wastewater Treatment:
    Total removal:              17.73  percent
    Total biodegradation:        0.20  percent
    Total sludge adsorption:    15.11  percent
    Total to Air:                2.42  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.896           20.1         1000       
   Water     15.1            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  1.39            8.1e+003     0          
     Persistence Time: 1.01e+003 hr




                    

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