ChemSpider 2D Image | 3-Methyl-3-octanol | C9H20O


  • Molecular FormulaC9H20O
  • Average mass144.255 Da
  • Monoisotopic mass144.151413 Da
  • ChemSpider ID20143

More details:

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

226-276-4 [EINECS]
3-Methyl-3-octanol [ACD/IUPAC Name]
3-Methyl-3-octanol [German] [ACD/IUPAC Name]
3-Méthyl-3-octanol [French] [ACD/IUPAC Name]
3-Octanol, 3-methyl- [ACD/Index Name]
138051-58-8 [RN]
4-01-00-01807 [Beilstein]

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

AI3-24904 [DBID]
Aprol 161 [DBID]
BRN 1733747 [DBID]
NSC 903 [DBID]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 183.8±8.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.8 mmHg at 25°C
Enthalpy of Vaporization: 48.9±6.0 kJ/mol
Flash Point: 71.1±8.6 °C
Index of Refraction: 1.431
Molar Refractivity: 45.2±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 3.13
ACD/BCF (pH 5.5): 142.18
ACD/KOC (pH 5.5): 1209.54
ACD/LogD (pH 7.4): 3.13
ACD/BCF (pH 7.4): 142.18
ACD/KOC (pH 7.4): 1209.54
Polar Surface Area: 20 Å2
Polarizability: 17.9±0.5 10-24cm3
Surface Tension: 28.1±3.0 dyne/cm
Molar Volume: 174.6±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) =  3.19

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  184.69  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -12.28  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.184  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  97.5 @ 50 mm Hg deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  495
       log Kow used: 3.19 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  607.21 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:   5.87E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  7.056E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.19  (KowWin est)
  Log Kaw used:  -2.774  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.964
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6034
   Biowin2 (Non-Linear Model)     :   0.7466
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9666  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7552  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5989
   Biowin6 (MITI Non-Linear Model):   0.7243
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.0754
 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):  21.9 Pa (0.164 mm Hg)
  Log Koa (Koawin est  ): 5.964
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.37E-007 
       Octanol/air (Koa) model:  2.26E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.96E-006 
       Mackay model           :  1.1E-005 
       Octanol/air (Koa) model:  1.81E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  12.8810 E-12 cm3/molecule-sec
      Half-Life =     0.830 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.964 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 7.97E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  36.43
      Log Koc:  1.561 

 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 = 1.753 (BCF = 56.59)
       log Kow used: 3.19 (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:               9.63  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:     7.44  percent
    Total to Air:                2.05  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.84            19.9         1000       
   Water     23.1            360          1000       
   Soil      74.6            720          1000       
   Sediment  0.553           3.24e+003    0          
     Persistence Time: 451 hr


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