ChemSpider 2D Image | 4-terpinenol | C10H18O


  • Molecular FormulaC10H18O
  • Average mass154.249 Da
  • Monoisotopic mass154.135757 Da
  • ChemSpider ID10756

More details:

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

1-Isopropyl-4-methyl-3-cyclohexen-1-ol [ACD/IUPAC Name]
1-Isopropyl-4-methyl-3-cyclohexen-1-ol [German] [ACD/IUPAC Name]
1-Isopropyl-4-méthyl-3-cyclohexén-1-ol [French] [ACD/IUPAC Name]
248-910-9 [EINECS]
28219-82-1 [RN]
3-Cyclohexen-1-ol, 4-methyl-1- (1-methylethyl)-

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

BRN 1906603 [DBID]
FEMA No. 2248 [DBID]
NSC 147749 [DBID]
NSC147749 [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 209.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.9 mmHg at 25°C
Enthalpy of Vaporization: 51.8±6.0 kJ/mol
Flash Point: 79.4±0.0 °C
Index of Refraction: 1.485
Molar Refractivity: 47.3±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.99
ACD/LogD (pH 5.5): 3.07
ACD/BCF (pH 5.5): 127.57
ACD/KOC (pH 5.5): 1119.21
ACD/LogD (pH 7.4): 3.07
ACD/BCF (pH 7.4): 127.57
ACD/KOC (pH 7.4): 1119.21
Polar Surface Area: 20 Å2
Polarizability: 18.8±0.5 10-24cm3
Surface Tension: 33.0±3.0 dyne/cm
Molar Volume: 165.3±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) =  3.33
    Log Kow (Exper. database match) =  3.26
       Exper. Ref:  Griffin,S et al. (1999)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  211.85  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.86  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0427  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  209 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  386.6
       log Kow used: 3.26 (expkow database)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1767.3 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.58E-005  atm-m3/mole
   Group Method:   3.15E-006  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.242E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.26  (exp database)
  Log Kaw used:  -3.190  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.450
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.4902
   Biowin2 (Non-Linear Model)     :   0.2880
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6462  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.4717  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3368
   Biowin6 (MITI Non-Linear Model):   0.3032
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.3363
 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):  5.15 Pa (0.0386 mm Hg)
  Log Koa (Koawin est  ): 6.450
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.83E-007 
       Octanol/air (Koa) model:  6.92E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  2.11E-005 
       Mackay model           :  4.66E-005 
       Octanol/air (Koa) model:  5.53E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 103.9461 E-12 cm3/molecule-sec
      Half-Life =     0.103 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.235 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    43.000000 E-17 cm3/molecule-sec
      Half-Life =     0.027 Days (at 7E11 mol/cm3)
      Half-Life =     38.378 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 3.38E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  61.15
      Log Koc:  1.786 

 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 = 1.810 (BCF = 64.6)
       log Kow used: 3.26 (expkow database)

 Volatilization from Water:
    Henry LC:  3.15E-006 atm-m3/mole  (estimated by Group SAR Method)
    Half-Life from Model River:      232.1  hours   (9.671 days)
    Half-Life from Model Lake :       2636  hours   (109.8 days)

 Removal In Wastewater Treatment:
    Total removal:               8.78  percent
    Total biodegradation:        0.15  percent
    Total sludge adsorption:     8.46  percent
    Total to Air:                0.17  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.0242          0.508        1000       
   Water     18.6            900          1000       
   Soil      80.6            1.8e+003     1000       
   Sediment  0.766           8.1e+003     0          
     Persistence Time: 1.03e+003 hr


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