ChemSpider 2D Image | β-Terpinyl acetate | C12H20O2

β-Terpinyl acetate

  • Molecular FormulaC12H20O2
  • Average mass196.286 Da
  • Monoisotopic mass196.146332 Da
  • ChemSpider ID80029

More details:

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

10198-23-9 [RN]
1-methyl-4-(1-methylvinyl)cyclohexyl acetate
1-Methyl-4-(prop-1-en-2-yl)cyclohexyl acetate
233-494-3 [EINECS]
4-Isopropenyl-1-methylcyclohexyl acetate [ACD/IUPAC Name]
4-Isopropenyl-1-methylcyclohexyl-acetat [German] [ACD/IUPAC Name]
Acétate de 4-isopropényl-1-méthylcyclohexyle [French] [ACD/IUPAC Name]
Cyclohexanol, 1-methyl-4-(1-methylethenyl)-, acetate [ACD/Index Name]
β-Terpinyl acetate
p-Menth-8-en-1-ol, acetate
More...

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

5UD7JF4791 [DBID]
C12301 [DBID]
JV30N10OSL [DBID]
  • Gas Chromatography

    • Retention Index (Kovats):

      1348 (estimated with error: 47) NIST Spectra mainlib_249603, replib_57662
      1267.2 (Program type: Isothermal; Col... (show more) umn class: Standard non-polar; Column diameter: 0.35 mm; Column length: 40 m; Column type: Capillary; Start T: 100 C; CAS no: 10198239; Active phase: SE-30; Phase thickness: 0.35 um; Data type: Kovats RI; Authors: Tudor, E., Temperature dependence of the retention index for perfumery compounds on a SE-30 glass capillary column. I. Linear equations, J. Chromatogr. A, 779, 1997, 287-297.) NIST Spectra nist ri

    • Retention Index (Normal Alkane):

      1272 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 10198239; Active phase: Methyl Silicone; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Analytical Parameters of Components of essential Oils for their Gas Chromatographic and Chromato-Mass-Spectral Identification. Acetates of Terpene Alcohols, Rastitelnye Resursy (Plant Resources), 35(1), 1999, 30-37, In original 30-37., Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 10198239; Active phase: SE-30; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri
      1622 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column type: Capillary; CAS no: 10198239; Active phase: Carbowax 20M; Data type: Normal alkane RI; Authors: Vinogradov, B.A., Production, composition, properties and application of essential oils, 2004.) NIST Spectra nist ri

    • Retention Index (Linear):

      1317 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.2 mm; Column length: 25 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 40 C; End T: 300 C; Start time: 1 min; CAS no: 10198239; Active phase: Ultra-2; Phase thickness: 0.33 um; Data type: Linear RI; Authors: Estrada-Reyes, R.; Hernandez, E.A.; Garcia-Argaez, A.; Hernandez, M.S.; Linares, E.; Bye, R.; Heinze, G.; Martinez-Vazquez, M., Comparative chemical composition of Agastache mexicana subsp. mexicana and A. mexicana subsp. xolocotziana, Biochem. Syst. Ecol., 32, 2004, 685-694.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 237.3±29.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.5 mmHg at 25°C
Enthalpy of Vaporization: 47.4±3.0 kJ/mol
Flash Point: 88.6±11.8 °C
Index of Refraction: 1.461
Molar Refractivity: 56.9±0.4 cm3
#H bond acceptors: 2
#H bond donors: 0
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 3.92
ACD/LogD (pH 5.5): 3.73
ACD/BCF (pH 5.5): 402.91
ACD/KOC (pH 5.5): 2549.24
ACD/LogD (pH 7.4): 3.73
ACD/BCF (pH 7.4): 402.91
ACD/KOC (pH 7.4): 2549.24
Polar Surface Area: 26 Å2
Polarizability: 22.6±0.5 10-24cm3
Surface Tension: 30.1±5.0 dyne/cm
Molar Volume: 207.7±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) =  4.42

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  234.82  (Adapted Stein & Brown method)
    Melting Pt (deg C):  14.47  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0608  (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  7.741
       log Kow used: 4.42 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  76.096 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   8.71E-004  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.029E-003 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.42  (KowWin est)
  Log Kaw used:  -1.448  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  5.868
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6443
   Biowin2 (Non-Linear Model)     :   0.9294
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6935  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.6401  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6445
   Biowin6 (MITI Non-Linear Model):   0.6539
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1527
 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):  7.71 Pa (0.0578 mm Hg)
  Log Koa (Koawin est  ): 5.868
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.89E-007 
       Octanol/air (Koa) model:  1.81E-007 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1.41E-005 
       Mackay model           :  3.11E-005 
       Octanol/air (Koa) model:  1.45E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  60.3327 E-12 cm3/molecule-sec
      Half-Life =     0.177 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     2.127 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =     1.200000 E-17 cm3/molecule-sec
      Half-Life =     0.955 Days (at 7E11 mol/cm3)
      Half-Life =     22.920 Hrs
   Fraction sorbed to airborne particulates (phi): 2.26E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  540.2
      Log Koc:  2.733 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  3.014E-002  L/mol-sec
  Kb Half-Life at pH 8:     266.184  days   
  Kb Half-Life at pH 7:       7.288  years  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 2.700 (BCF = 501.4)
       log Kow used: 4.42 (estimated)

 Volatilization from Water:
    Henry LC:  0.000871 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      2.371  hours
    Half-Life from Model Lake :      143.3  hours   (5.973 days)

 Removal In Wastewater Treatment:
    Total removal:              60.96  percent
    Total biodegradation:        0.41  percent
    Total sludge adsorption:    47.22  percent
    Total to Air:               13.32  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.259           3.59         1000       
   Water     9.08            900          1000       
   Soil      85              1.8e+003     1000       
   Sediment  5.67            8.1e+003     0          
     Persistence Time: 981 hr

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