ChemSpider 2D Image | 1,3,6-Cyclooctatriene | C8H10


  • Molecular FormulaC8H10
  • Average mass106.165 Da
  • Monoisotopic mass106.078247 Da
  • ChemSpider ID4518805
  • Double-bond stereo - Double-bond stereo

More details:

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

1,3,6-Cyclooctatrien [German] [ACD/IUPAC Name]
1,3,6-Cyclooctatriene [ACD/Index Name] [ACD/IUPAC Name]
1,3,6-Cyclooctatriène [French] [ACD/IUPAC Name]
3725-30-2 [RN]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 153.9±15.0 °C at 760 mmHg
Vapour Pressure: 4.2±0.1 mmHg at 25°C
Enthalpy of Vaporization: 37.5±0.8 kJ/mol
Flash Point: 25.8±15.2 °C
Index of Refraction: 1.498
Molar Refractivity: 35.7±0.3 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 2.92
ACD/LogD (pH 5.5): 3.12
ACD/BCF (pH 5.5): 137.86
ACD/KOC (pH 5.5): 1183.11
ACD/LogD (pH 7.4): 3.12
ACD/BCF (pH 7.4): 137.86
ACD/KOC (pH 7.4): 1183.11
Polar Surface Area: 0 Å2
Polarizability: 14.2±0.5 10-24cm3
Surface Tension: 34.2±3.0 dyne/cm
Molar Volume: 121.8±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) =  3.51

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  149.63  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -56.34  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.22  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  32.52
       log Kow used: 3.51 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  266.64 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-001  atm-m3/mole
   Group Method:   5.87E-003  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.242E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.51  (KowWin est)
  Log Kaw used:  0.729  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  2.781
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6970
   Biowin2 (Non-Linear Model)     :   0.8177
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.9646  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6946  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4729
   Biowin6 (MITI Non-Linear Model):   0.5262
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.1549
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.6275
     BioHC Half-Life (days)     :   4.2410

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  640 Pa (4.8 mm Hg)
  Log Koa (Koawin est  ): 2.781
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  4.69E-009 
       Octanol/air (Koa) model:  1.48E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.69E-007 
       Mackay model           :  3.75E-007 
       Octanol/air (Koa) model:  1.19E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 200.2680 E-12 cm3/molecule-sec
      Half-Life =     0.053 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.641 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    52.000000 E-17 cm3/molecule-sec
      Half-Life =     0.022 Days (at 7E11 mol/cm3)
      Half-Life =     31.735 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 2.72E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  562.9
      Log Koc:  2.750 

 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 = 2.005 (BCF = 101.1)
       log Kow used: 3.51 (estimated)

 Volatilization from Water:
    Henry LC:  0.00587 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      1.154  hours
    Half-Life from Model Lake :      98.99  hours   (4.125 days)

 Removal In Wastewater Treatment:
    Total removal:              72.09  percent
    Total biodegradation:        0.08  percent
    Total sludge adsorption:     8.94  percent
    Total to Air:               63.07  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.13            0.374        1000       
   Water     24.1            360          1000       
   Soil      74.6            720          1000       
   Sediment  1.09            3.24e+003    0          
     Persistence Time: 260 hr


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