ChemSpider 2D Image | 3-Methyl-6-ethyl-5-octen-1-ol | C11H22O

3-Methyl-6-ethyl-5-octen-1-ol

  • Molecular FormulaC11H22O
  • Average mass170.292 Da
  • Monoisotopic mass170.167068 Da
  • ChemSpider ID104830

More details:






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

247-615-2 [EINECS]
3-Methyl-6-ethyl-5-octen-1-ol
5-Octen-1-ol, 6-ethyl-3-methyl- [ACD/Index Name]
6-Ethyl-3-methyl-5-octen-1-ol [ACD/IUPAC Name]
6-Ethyl-3-methyl-5-octen-1-ol [German] [ACD/IUPAC Name]
6-Éthyl-3-méthyl-5-octén-1-ol [French] [ACD/IUPAC Name]
6-Ethyl-3-methyloct-5-en-1-ol
26330-64-3 [RN]
26330-65-4 [RN]
27225-59-8 [RN]
More...

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

Density: 0.8±0.1 g/cm3
Boiling Point: 245.2±19.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 56.0±6.0 kJ/mol
Flash Point: 133.6±6.4 °C
Index of Refraction: 1.453
Molar Refractivity: 54.4±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.98
ACD/LogD (pH 5.5): 3.80
ACD/BCF (pH 5.5): 458.04
ACD/KOC (pH 5.5): 2794.31
ACD/LogD (pH 7.4): 3.80
ACD/BCF (pH 7.4): 458.04
ACD/KOC (pH 7.4): 2794.31
Polar Surface Area: 20 Å2
Polarizability: 21.6±0.5 10-24cm3
Surface Tension: 29.0±3.0 dyne/cm
Molar Volume: 201.4±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) =  4.05

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  246.35  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -1.23  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.00412  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  69.47
       log Kow used: 4.05 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  149.63 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.53E-005  atm-m3/mole
   Group Method:   4.35E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.329E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.05  (KowWin est)
  Log Kaw used:  -2.512  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.562
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8252
   Biowin2 (Non-Linear Model)     :   0.8466
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9828  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7315  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.5705
   Biowin6 (MITI Non-Linear Model):   0.6787
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.6207
 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):  0.529 Pa (0.00397 mm Hg)
  Log Koa (Koawin est  ): 6.562
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.67E-006 
       Octanol/air (Koa) model:  8.95E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000205 
       Mackay model           :  0.000453 
       Octanol/air (Koa) model:  7.16E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  98.9276 E-12 cm3/molecule-sec
      Half-Life =     0.108 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.297 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.000329 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  143.3
      Log Koc:  2.156 

 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 = 2.416 (BCF = 260.5)
       log Kow used: 4.05 (estimated)

 Volatilization from Water:
    Henry LC:  7.53E-005 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      11.48  hours
    Half-Life from Model Lake :      234.6  hours   (9.777 days)

 Removal In Wastewater Treatment:
    Total removal:              34.49  percent
    Total biodegradation:        0.33  percent
    Total sludge adsorption:    31.61  percent
    Total to Air:                2.55  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0633          0.513        1000       
   Water     20.9            360          1000       
   Soil      76.1            720          1000       
   Sediment  2.96            3.24e+003    0          
     Persistence Time: 452 hr




                    

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