ChemSpider 2D Image | .beta.-Terpinene | C10H16

β-Terpinene

  • Molecular FormulaC10H16
  • Average mass136.234 Da
  • Monoisotopic mass136.125198 Da
  • ChemSpider ID60205

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β-Terpinene
1-Isopropyl-4-methylencyclohexen [German] [ACD/IUPAC Name]
1-Isopropyl-4-methylenecyclohexene [ACD/IUPAC Name]
1-Isopropyl-4-méthylènecyclohexène [French] [ACD/IUPAC Name]
202-793-0 [EINECS]
4-methylidene-1-(propan-2-yl)cyclohexene
99-84-3 [RN]
b-terpinene
Cyclohexene, 4-methylene-1-(1-methylethyl)- [ACD/Index Name]
β-terpinene
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  • Gas Chromatography
    • Retention Index (Kovats):

      993 (estimated with error: 39) NIST Spectra mainlib_3303
    • Retention Index (Normal Alkane):

      1019 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.30 mm; Column length: 50 m; Column type: Capillary; Heat rate: 3.5 K/min; Start T: 40 C; End T: 230 C; Start time: 5 min; CAS no: 99843; Active phase: OV-101; Data type: Normal alkane RI; Authors: Nykanen, I., High Resolution Gas Chromatographic - Mass Spectrometric determination of the Flavour Composition of Wild Majoram (Origanum vulgare L.) Cultivated in Finland, Z. Lebensm Unters Forsch, 183, 1986, 267-272.) NIST Spectra nist ri
      988 (Program type: Complex; Column... (show more) class: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50 0C (2 min) ^ 10 0C/min -> 150 0C ^ 15 0C/min -> 300 0C (10 min); CAS no: 99843; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Huang, B.; Qin, L.; Chu, Q.; Zhang, Q.; Gao, L.; Zheng, H., Comparison of headspace SPME with hydrodistillation and SFE for analysis of the volatile components of the roots of Valeriana officinalis var. latifolia, Chromatographia, 69(5/6), 2009, 489-496.) NIST Spectra nist ri
      1020 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 99843; Active phase: DB-5; Data type: Normal alkane RI; Authors: Isidorov, V.; Zenkevich, I.; Sacharevich, T., Calculation of Gas Chromatographic Retention Indices for Monoterpenes and Terpenoids from Their Physico-Chemical Constants, Chem. Anal. (Warsaw), 42, 1997, 627-634, In original 627-634.) NIST Spectra nist ri
      1177 (Program type: Complex; Column... (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 60C (10min) => 4C/min => 220C (10min) => 1C/min => 240C; CAS no: 99843; Active phase: HP-Innowax FSC; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Demirci, B.; Baser, K.H.C.; Yildiz, B.; Bahcecioglu, Z., Composition of the essential oils of six endemic Salvia spp. from Turkey, Flavour Fragr. J., 18, 2003, 116-121.) NIST Spectra nist ri
      1206 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; Start time: 4 min; CAS no: 99843; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Shimoda, M.; Shiratsuchi, H.; Minegishi, Y.; Osajima, Y., Flavor deterioration of nonfermented coarse-cut sausage during storage. Flavor as a factor of quality for nonfermented sausage. 2, J. Agric. Food Chem., 41(6), 1993, 946-950.) NIST Spectra nist ri
    • Retention Index (Linear):

      1036 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 7 K/min; Start T: 40 C; End T: 250 C; End time: 5 min; Start time: 10 min; CAS no: 99843; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: He; Phase thickness: 1 um; Data type: Linear RI; Authors: Estevez, M.; Ventanas, S.; Ramirez, R.; Cava, R., Influence of the Addition of Rosemary Essential Oil on the Volatiles Pattern of Porcine Frankfurters, J. Agric. Food Chem., 53, 2005, 8317-8324.) NIST Spectra nist ri
      1232 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 40 C; End T: 240 C; End time: 10 min; CAS no: 99843; Active phase: Supelcowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bassole, I.H.N.; Ouattara, A.S.; Nebie, R.; Ouattara, C.A.T.; Kabore, Z.I.; Traore, S.A., Chemical composition and antibacterial activities of the essential oils of Lippia chevalieri and Lippia multiflora from Burkina Faso, Phytochemistry, 62, 2003, 209-212.) NIST Spectra nist ri
      1206 (Program type: Ramp; Column cl... (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 230 C; End time: 30 min; Start time: 4 min; CAS no: 99843; Active phase: DB-Wax; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shiratsuchi, H.; Shimoda, M.; Minegishi, Y.; Osajima, Y., Isolation and identification of volatile flavor compounds in nonfermented coarse-cut sausage. Flavor as a quality factor of nonfermented sausage. 1, J. Agric. Food Chem., 41(4), 1993, 647-652.) NIST Spectra nist ri

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

Density: 0.8±0.1 g/cm3
Boiling Point: 173.5±0.0 °C at 760 mmHg
Vapour Pressure: 1.7±0.1 mmHg at 25°C
Enthalpy of Vaporization: 39.3±0.8 kJ/mol
Flash Point: 46.5±15.2 °C
Index of Refraction: 1.467
Molar Refractivity: 45.5±0.4 cm3
#H bond acceptors: 0
#H bond donors: 0
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 4.47
ACD/LogD (pH 5.5): 4.19
ACD/BCF (pH 5.5): 893.99
ACD/KOC (pH 5.5): 4509.89
ACD/LogD (pH 7.4): 4.19
ACD/BCF (pH 7.4): 893.99
ACD/KOC (pH 7.4): 4509.89
Polar Surface Area: 0 Å2
Polarizability: 18.0±0.5 10-24cm3
Surface Tension: 25.4±5.0 dyne/cm
Molar Volume: 164.0±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) =  4.83

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  163.06  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -32.78  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.78  (Mean VP of Antoine & Grain methods)
    BP  (exp database):  173.5 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.9
       log Kow used: 4.83 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  44.388 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.80E-001  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.679E-001 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.83  (KowWin est)
  Log Kaw used:  1.191  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  3.639
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6827
   Biowin2 (Non-Linear Model)     :   0.7454
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.8981  (weeks       )
   Biowin4 (Primary Survey Model) :   3.6512  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3347
   Biowin6 (MITI Non-Linear Model):   0.3378
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.0695
 Ready Biodegradability Prediction:   NO

 Hydrocarbon Biodegradation (BioHCwin v1.01):
     LOG BioHC Half-Life (days) :   0.8334
     BioHC Half-Life (days)     :   6.8136

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  217 Pa (1.63 mm Hg)
  Log Koa (Koawin est  ): 3.639
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.38E-008 
       Octanol/air (Koa) model:  1.07E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  4.99E-007 
       Mackay model           :  1.1E-006 
       Octanol/air (Koa) model:  8.55E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant = 143.8062 E-12 cm3/molecule-sec
      Half-Life =     0.074 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     0.893 Hrs
   Ozone Reaction:
      OVERALL Ozone Rate Constant =    44.200001 E-17 cm3/molecule-sec
      Half-Life =     0.026 Days (at 7E11 mol/cm3)
      Half-Life =     37.336 Min
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 8.01E-007 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1324
      Log Koc:  3.122 

 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 = 3.017 (BCF = 1040)
       log Kow used: 4.83 (estimated)

 Volatilization from Water:
    Henry LC:  0.38 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:      1.193  hours
    Half-Life from Model Lake :      110.9  hours   (4.62 days)

 Removal In Wastewater Treatment (recommended maximum 95%):
    Total removal:              99.53  percent
    Total biodegradation:        0.14  percent
    Total sludge adsorption:    44.10  percent
    Total to Air:               55.30  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.224           0.461        1000       
   Water     28.8            360          1000       
   Soil      48.3            720          1000       
   Sediment  22.8            3.24e+003    0          
     Persistence Time: 211 hr




                    

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