ChemSpider 2D Image | myrtanol | C10H18O

myrtanol

  • Molecular FormulaC10H18O
  • Average mass154.249 Da
  • Monoisotopic mass154.135757 Da
  • ChemSpider ID454735

More details:






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

(6,6-Dimethylbicyclo[3.1.1]hept-2-yl)methanol [ACD/IUPAC Name]
(6,6-Dimethylbicyclo[3.1.1]hept-2-yl)methanol [German] [ACD/IUPAC Name]
(6,6-Diméthylbicyclo[3.1.1]hept-2-yl)méthanol [French] [ACD/IUPAC Name]
15358-92-6 [RN]
208-191-4 [EINECS]
257-018-9 [EINECS]
258-499-8 [EINECS]
51152-12-6 [RN]
514-99-8 [RN]
53369-17-8 [RN]
More...

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

Density: 1.0±0.1 g/cm3
Boiling Point: 219.5±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 53.0±6.0 kJ/mol
Flash Point: 96.0±8.6 °C
Index of Refraction: 1.478
Molar Refractivity: 45.9±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.76
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 119.49
ACD/KOC (pH 5.5): 1067.98
ACD/LogD (pH 7.4): 3.04
ACD/BCF (pH 7.4): 119.49
ACD/KOC (pH 7.4): 1067.98
Polar Surface Area: 20 Å2
Polarizability: 18.2±0.5 10-24cm3
Surface Tension: 34.5±3.0 dyne/cm
Molar Volume: 162.2±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) =  2.89
    Log Kow (Exper. database match) =  3.41
       Exper. Ref:  Griffin,S et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  226.21  (Adapted Stein & Brown method)
    Melting Pt (deg C):  28.16  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0128  (Modified Grain method)
    BP  (exp database):  118 @ 15 mm Hg deg C
    Subcooled liquid VP: 0.0137 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  287.8
       log Kow used: 3.41 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  505.49 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   6.70E-006  atm-m3/mole
   Group Method:   2.13E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  9.027E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.41  (exp database)
  Log Kaw used:  -3.562  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.972
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6489
   Biowin2 (Non-Linear Model)     :   0.5530
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8061  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6012  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6287
   Biowin6 (MITI Non-Linear Model):   0.5659
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2598
 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):  1.83 Pa (0.0137 mm Hg)
  Log Koa (Koawin est  ): 6.972
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.64E-006 
       Octanol/air (Koa) model:  2.3E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.93E-005 
       Mackay model           :  0.000131 
       Octanol/air (Koa) model:  0.000184 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  13.3489 E-12 cm3/molecule-sec
      Half-Life =     0.801 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     9.615 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.53E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  70.37
      Log Koc:  1.847 

 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 = 1.926 (BCF = 84.28)
       log Kow used: 3.41 (expkow database)

 Volatilization from Water:
    Henry LC:  2.13E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      342.7  hours   (14.28 days)
    Half-Life from Model Lake :       3842  hours   (160.1 days)

 Removal In Wastewater Treatment:
    Total removal:              11.24  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    10.97  percent
    Total to Air:                0.11  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       1.48            19.2         1000       
   Water     24.2            360          1000       
   Soil      73.4            720          1000       
   Sediment  0.895           3.24e+003    0          
     Persistence Time: 477 hr




                    

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