ChemSpider 2D Image | 1-Ethyl-3-methylcyclohexane | C9H18


  • Molecular FormulaC9H18
  • Average mass126.239 Da
  • Monoisotopic mass126.140854 Da
  • ChemSpider ID32594

More details:

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

1-Ethyl-3-methylcyclohexan [German] [ACD/IUPAC Name]
1-Ethyl-3-methylcyclohexane [ACD/IUPAC Name]
1-Éthyl-3-méthylcyclohexane [French] [ACD/IUPAC Name]
Cyclohexane, 1-ethyl-3-methyl- [ACD/Index Name]
19489-10-2 [RN]
1-Ethyl-3-methylcyclohexane (cis,trans)-
1-Ethyl-3-methylcyclohexane (c,t)
1-Ethyl-3-methylcyclohexane (cis- and trans- mixture)
3728-55-0 [RN]

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

Density: 0.8±0.1 g/cm3
Boiling Point: 150.8±7.0 °C at 760 mmHg
Vapour Pressure: 4.8±0.1 mmHg at 25°C
Enthalpy of Vaporization: 37.2±0.8 kJ/mol
Flash Point: 31.9±11.7 °C
Index of Refraction: 1.422
Molar Refractivity: 41.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.90
ACD/LogD (pH 5.5): 4.59
ACD/BCF (pH 5.5): 1814.20
ACD/KOC (pH 5.5): 7484.54
ACD/LogD (pH 7.4): 4.59
ACD/BCF (pH 7.4): 1814.20
ACD/KOC (pH 7.4): 7484.54
Polar Surface Area: 0 Å2
Polarizability: 16.5±0.5 10-24cm3
Surface Tension: 24.2±3.0 dyne/cm
Molar Volume: 164.0±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) =  4.50

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  146.15  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -53.58  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.93  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  156 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3.949
       log Kow used: 4.50 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.9462 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.97E-001  atm-m3/mole
   Group Method:   7.92E-001  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.653E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.50  (KowWin est)
  Log Kaw used:  1.388  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.112
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6874
   Biowin2 (Non-Linear Model)     :   0.7714
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9202  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6656  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4906
   Biowin6 (MITI Non-Linear Model):   0.5092
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.3018
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.7719
     BioHC Half-Life (days)     :   5.9144

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  480 Pa (3.6 mm Hg)
  Log Koa (Koawin est  ): 3.112
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  6.25E-009 
       Octanol/air (Koa) model:  3.18E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.26E-007 
       Mackay model           :  5E-007 
       Octanol/air (Koa) model:  2.54E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.6807 E-12 cm3/molecule-sec
      Half-Life =     0.782 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.382 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.63E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  838.6
      Log Koc:  2.924 

 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 = 2.766 (BCF = 584.1)
       log Kow used: 4.50 (estimated)

 Volatilization from Water:
    Henry LC:  0.597 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.148  hours
    Half-Life from Model Lake :      106.7  hours   (4.447 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.68  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:    33.55  percent
    Total to Air:               66.03  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       11.9            18.8         1000       
   Water     43.7            360          1000       
   Soil      27.6            720          1000       
   Sediment  16.7            3.24e+003    0          
     Persistence Time: 140 hr


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