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ChemSpider 2D Image | 3,3,5,5-Tetramethyl-2-hexanol | C10H22O

3,3,5,5-Tetramethyl-2-hexanol

  • Molecular FormulaC10H22O
  • Average mass158.281 Da
  • Monoisotopic mass158.167068 Da
  • ChemSpider ID19437998

More details:

Date of deprecation: 12:51, Oct 22, 2013
Reason for deprecation: Deprecate record: there are no supporting data sources.

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  • Chemically impossible structures (eg. incorrect valence atoms)
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2-Hexanol, 3,3,5,5-tetramethyl- [ACD/Index Name]
3,3,5,5-Tetramethyl-2-hexanol [German] [ACD/IUPAC Name]
3,3,5,5-Tetramethyl-2-hexanol [ACD/IUPAC Name]
3,3,5,5-Tétraméthyl-2-hexanol [French] [ACD/IUPAC Name]
3,3,5,5-Tetramethylhexan-2-ol
66256-69-7 [RN]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.8±0.0 g/cm3
Boiling Point: 176.6±0.0 °C at 760 mmHg
Vapour Pressure: 0.3±0.0 mmHg at 25°C
Enthalpy of Vaporization: 48.1±0.0 kJ/mol
Flash Point: 64.4±0.0 °C
Index of Refraction: 1.433
Molar Refractivity: 49.8±0.0 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.23
ACD/LogD (pH 5.5): 3.23
ACD/BCF (pH 5.5): 168.04
ACD/KOC (pH 5.5): 1363.21
ACD/LogD (pH 7.4): 3.23
ACD/BCF (pH 7.4): 168.04
ACD/KOC (pH 7.4): 1363.21
Polar Surface Area: 20 Å2
Polarizability: 19.7±0.0 10-24cm3
Surface Tension: 26.4±0.0 dyne/cm
Molar Volume: 191.6±0.0 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) =  3.49

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  181.90  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -13.75  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.217  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  235
       log Kow used: 3.49 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  798.05 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:   1.86E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.923E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.49  (KowWin est)
  Log Kaw used:  -2.650  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.140
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4631
   Biowin2 (Non-Linear Model)     :   0.1726
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.5851  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4419  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5388
   Biowin6 (MITI Non-Linear Model):   0.5510
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3169
 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):  25.7 Pa (0.193 mm Hg)
  Log Koa (Koawin est  ): 6.140
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.17E-007 
       Octanol/air (Koa) model:  3.39E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.21E-006 
       Mackay model           :  9.33E-006 
       Octanol/air (Koa) model:  2.71E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.9084 E-12 cm3/molecule-sec
      Half-Life =     0.981 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    11.766 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 6.77E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  37.75
      Log Koc:  1.577 

 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 = 1.989 (BCF = 97.45)
       log Kow used: 3.49 (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:              15.14  percent
    Total biodegradation:        0.18  percent
    Total sludge adsorption:    12.45  percent
    Total to Air:                2.50  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.02            23.5         1000       
   Water     15.3            900          1000       
   Soil      82.6            1.8e+003     1000       
   Sediment  1.08            8.1e+003     0          
     Persistence Time: 1.01e+003 hr

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