ChemSpider 2D Image | 2,4,4-Trimethyl-3-hexanol | C9H20O

2,4,4-Trimethyl-3-hexanol

  • Molecular FormulaC9H20O
  • Average mass144.255 Da
  • Monoisotopic mass144.151413 Da
  • ChemSpider ID455540

More details:

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

2,4,4-Trimethyl-3-hexanol [ACD/IUPAC Name]
2,4,4-Trimethyl-3-hexanol [German] [ACD/IUPAC Name]
2,4,4-Triméthyl-3-hexanol [French] [ACD/IUPAC Name]
3-Hexanol, 2,4,4-trimethyl- [ACD/Index Name]
66793-92-8 [RN]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 169.6±8.0 °C at 760 mmHg
Vapour Pressure: 0.5±0.7 mmHg at 25°C
Enthalpy of Vaporization: 47.3±6.0 kJ/mol
Flash Point: 61.4±8.6 °C
Index of Refraction: 1.428
Molar Refractivity: 45.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 2.60
ACD/BCF (pH 5.5): 55.61
ACD/KOC (pH 5.5): 617.73
ACD/LogD (pH 7.4): 2.60
ACD/BCF (pH 7.4): 55.61
ACD/KOC (pH 7.4): 617.73
Polar Surface Area: 20 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 26.2±3.0 dyne/cm
Molar Volume: 175.4±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) =  3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  169.23  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -31.79  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.453  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  660.9
       log Kow used: 3.04 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1705.4 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:   1.31E-004  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.301E-004 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.04  (KowWin est)
  Log Kaw used:  -2.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.814
      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)    :   0.4619
   Biowin6 (MITI Non-Linear Model):   0.5228
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0690
 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):  53.7 Pa (0.403 mm Hg)
  Log Koa (Koawin est  ): 5.814
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.58E-008 
       Octanol/air (Koa) model:  1.6E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.02E-006 
       Mackay model           :  4.47E-006 
       Octanol/air (Koa) model:  1.28E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  14.7840 E-12 cm3/molecule-sec
      Half-Life =     0.723 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     8.682 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.24E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  28.29
      Log Koc:  1.452 

 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 = 1.640 (BCF = 43.61)
       log Kow used: 3.04 (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:               8.05  percent
    Total biodegradation:        0.12  percent
    Total sludge adsorption:     5.85  percent
    Total to Air:                2.08  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.68            17.4         1000       
   Water     23.4            360          1000       
   Soil      74.5            720          1000       
   Sediment  0.422           3.24e+003    0          
     Persistence Time: 446 hr

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