ChemSpider 2D Image | Dihydroterpineol | C10H20O

Dihydroterpineol

  • Molecular FormulaC10H20O
  • Average mass156.265 Da
  • Monoisotopic mass156.151413 Da
  • ChemSpider ID9926

More details:

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

2-(4-Methylcyclohexyl)-2-propanol [ACD/IUPAC Name]
2-(4-Methylcyclohexyl)-2-propanol [German] [ACD/IUPAC Name]
2-(4-Méthylcyclohexyl)-2-propanol [French] [ACD/IUPAC Name]
2-(4-methylcyclohexyl)propan-2-ol
21129-27-1 [RN]
249-850-6 [EINECS]
261-542-3 [EINECS]
29789-01-3 [RN]
58985-02-7 [RN]
Cyclohexanemethanol, α,α,4-trimethyl-
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

53K7RSP1QY [DBID]
AI3-26471 [DBID]
AI3-26472 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 0.9±0.1 g/cm3
Boiling Point: 212.2±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 52.2±6.0 kJ/mol
Flash Point: 89.7±8.6 °C
Index of Refraction: 1.459
Molar Refractivity: 47.5±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.06
ACD/LogD (pH 5.5): 2.99
ACD/BCF (pH 5.5): 110.16
ACD/KOC (pH 5.5): 1007.59
ACD/LogD (pH 7.4): 2.99
ACD/BCF (pH 7.4): 110.16
ACD/KOC (pH 7.4): 1007.59
Polar Surface Area: 20 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 31.1±3.0 dyne/cm
Molar Volume: 173.7±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) =  3.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  207.88  (Adapted Stein & Brown method)
    Melting Pt (deg C):  1.70  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0457  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  278
       log Kow used: 3.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1326.7 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.52E-005  atm-m3/mole
   Group Method:   1.38E-005  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  3.380E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.42  (KowWin est)
  Log Kaw used:  -3.207  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.627
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4892
   Biowin2 (Non-Linear Model)     :   0.2822
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6417  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4688  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4199
   Biowin6 (MITI Non-Linear Model):   0.3013
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1380
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  5.51 Pa (0.0413 mm Hg)
  Log Koa (Koawin est  ): 6.627
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.45E-007 
       Octanol/air (Koa) model:  1.04E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.97E-005 
       Mackay model           :  4.36E-005 
       Octanol/air (Koa) model:  8.32E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  21.0812 E-12 cm3/molecule-sec
      Half-Life =     0.507 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     6.088 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 3.16E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  57.85
      Log Koc:  1.762 

 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 = 1.931 (BCF = 85.34)
       log Kow used: 3.42 (estimated)

 Volatilization from Water:
    Henry LC:  1.38E-005 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      54.31  hours   (2.263 days)
    Half-Life from Model Lake :      697.3  hours   (29.05 days)

 Removal In Wastewater Treatment:
    Total removal:              11.98  percent
    Total biodegradation:        0.17  percent
    Total sludge adsorption:    11.12  percent
    Total to Air:                0.69  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.516           12.2         1000       
   Water     17.4            900          1000       
   Soil      81              1.8e+003     1000       
   Sediment  1.04            8.1e+003     0          
     Persistence Time: 1.03e+003 hr

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