ChemSpider 2D Image | 4a,8-Dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene | C12H20

4a,8-Dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene

  • Molecular FormulaC12H20
  • Average mass164.287 Da
  • Monoisotopic mass164.156494 Da
  • ChemSpider ID244895

More details:






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

4a,8-Diméthyl-1,2,3,4,4a,5,6,7-octahydronaphtalène [French] [ACD/IUPAC Name]
4a,8-Dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalene [ACD/IUPAC Name]
4a,8-Dimethyl-1,2,3,4,4a,5,6,7-octahydronaphthalin [German] [ACD/IUPAC Name]
Naphthalene, 1,2,3,4,4a,5,6,7-octahydro-4a,8-dimethyl- [ACD/Index Name]
5173-65-9 [RN]
52019-06-4 [RN]

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

NSC127531 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 220.1±7.0 °C at 760 mmHg
Vapour Pressure: 0.2±0.2 mmHg at 25°C
Enthalpy of Vaporization: 43.8±0.8 kJ/mol
Flash Point: 72.6±13.0 °C
Index of Refraction: 1.492
Molar Refractivity: 53.0±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.55
ACD/LogD (pH 5.5): 4.83
ACD/BCF (pH 5.5): 2770.99
ACD/KOC (pH 5.5): 10135.21
ACD/LogD (pH 7.4): 4.83
ACD/BCF (pH 7.4): 2770.99
ACD/KOC (pH 7.4): 10135.21
Polar Surface Area: 0 Å2
Polarizability: 21.0±0.5 10-24cm3
Surface Tension: 30.1±5.0 dyne/cm
Molar Volume: 182.7±5.0 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) =  5.11

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  214.05  (Adapted Stein & Brown method)
    Melting Pt (deg C):  19.45  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.264  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  0.8185
       log Kow used: 5.11 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2257 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.23E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.972E-002 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.11  (KowWin est)
  Log Kaw used:  0.960  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  4.150
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4854
   Biowin2 (Non-Linear Model)     :   0.2597
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6240  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4573  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4299
   Biowin6 (MITI Non-Linear Model):   0.4691
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.4974
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   2.1736
     BioHC Half-Life (days)     : 149.1370

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  32.7 Pa (0.245 mm Hg)
  Log Koa (Koawin est  ): 4.150
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  9.18E-008 
       Octanol/air (Koa) model:  3.47E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  3.32E-006 
       Mackay model           :  7.35E-006 
       Octanol/air (Koa) model:  2.77E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 119.6662 E-12 cm3/molecule-sec
      Half-Life =     0.089 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.073 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    48.059372 E-17 cm3/molecule-sec
      Half-Life =     0.024 Days (at 7E11 mol/cm3)
      Half-Life =     34.337 Min
   Fraction sorbed to airborne particulates (phi): 5.33E-006 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4640
      Log Koc:  3.666 

 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 = 3.236 (BCF = 1723)
       log Kow used: 5.11 (estimated)

 Volatilization from Water:
    Henry LC:  0.223 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.311  hours
    Half-Life from Model Lake :      121.8  hours   (5.074 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.21  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    51.35  percent
    Total to Air:               47.69  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0783          0.452        1000       
   Water     12.7            900          1000       
   Soil      50.4            1.8e+003     1000       
   Sediment  36.8            8.1e+003     0          
     Persistence Time: 600 hr




                    

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