p-Mentha-3-en-8-ol C10H18O structure

C10H18O structure
Molecular Formula C10H18O
Average mass 154.249 Da
Density 0.9±0.1 g/cm3
Boiling Point 223.9±9.0 °C at 760 mmHg
Flash Point 87.2±15.0 °C
Molar Refractivity 47.1±0.3 cm3
Polarizability 18.7±0.5 10-24cm3
Surface Tension 33.2±3.0 dyne/cm
Molar Volume 165.0±3.0 cm3
  • Gas Chromatography
    • Retention Index (Normal Alkane):

      1140 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 5 K/min; Start T: 60 C; End T: 250 C; End time: 10 min; CAS no: 24302236; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Salehi, P.; Sonboli, A.; Eftekhar, F.; Nejad-Ebrahimi, S.; Yousefzadi, M., Essential Oil Composition, Antibacterial and Antioxidant Activity of the Oil and Various Extracts of Ziziphora clinopodioides subsp. rigida (BOISS.) RECH. f. from Iran, Biol. Pharm. Bull., 28(10), 2005, 1892-1896., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 24302236; Active phase: Polydimethyl siloxanes; Data type: Normal alkane RI; Authors: Zenkevich, I.G., Analytical Parameters of Components of Essential Oils for their Chromatographic and Chromato-Spectral Identificaiton. Oxsigenated derivatives of Mono- and Sesquiterpene Hydrocarbons, Rastit, Resursy (Rus.), 33(1), 1997, 16-28, In original 16-28., Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column type: Capillary; CAS no: 24302236; 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
      1147 (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: 3 K/min; Start T: 60 C; End T: 220 C; Start time: 4 min; CAS no: 24302236; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Salehi, P.; Sefidkon, F.; Bazzaz Tolami, L.; Sonboli, A., Essential oil composition of Salvia palaestina Benth. from Iran, Flavour Fragr. J., 20, 2005, 525-527.) NIST Spectra nist ri
      1113 (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: 3 K/min; Start T: 60 C; End T: 280 C; CAS no: 24302236; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Tzakou, O.; Bazos, I.; Yannitsaros, A., Essential oils of leaves, inflorescences and infructescences of spontaneous Cotinus coggygria Scop. from Greece, Flavour Fragr. J., 20, 2005, 531-533.) NIST Spectra nist ri
      1600 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 250 C; End time: 10 min; CAS no: 24302236; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Salehi, P.; Sonboli, A.; Eftekhar, F.; Nejad-Ebrahimi, S.; Yousefzadi, M., Essential Oil Composition, Antibacterial and Antioxidant Activity of the Oil and Various Extracts of Ziziphora clinopodioides subsp. rigida (BOISS.) RECH. f. from Iran, Biol. Pharm. Bull., 28(10), 2005, 1892-1896.) NIST Spectra nist ri
      1621 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Start T: 60 C; End T: 220 C; Start time: 10 min; CAS no: 24302236; Active phase: HP-Innowax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Kaya, A.; Baser, K.H.C.; Tumen, G.; Koca, F., The essential oil of Acinos suaveolens (Sm.) G. Don fil. Acinos arvensis (Lam.) Dandy and Acinos rotundifolius Pers. growing wild in Turkey, Flavour Fragr. J., 14, 1999, 60-64.) NIST Spectra nist ri
    • Retention Index (Linear):

      1149 (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: 3 K/min; Start T: 60 C; End T: 260 C; CAS no: 24302236; Active phase: DB-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Javidnia, K.; Miri, R.; Sadeghpour, H., Composition of the volatile oil of Achillea wilhelmsii C. Koch from Iran, DARU, 12(2), 2004, 63-66.) NIST Spectra nist ri

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

Density: 0.9±0.1 g/cm3
Boiling Point: 223.9±9.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.0 mmHg at 25°C
Enthalpy of Vaporization: 53.5±6.0 kJ/mol
Flash Point: 87.2±15.0 °C
Index of Refraction: 1.483
Molar Refractivity: 47.1±0.3 cm3
#H bond acceptors: 1
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 3.52
ACD/LogD (pH 5.5): 3.21
ACD/BCF (pH 5.5): 163.07
ACD/KOC (pH 5.5): 1334.20
ACD/LogD (pH 7.4): 3.21
ACD/BCF (pH 7.4): 163.07
ACD/KOC (pH 7.4): 1334.20
Polar Surface Area: 20 Å2
Polarizability: 18.7±0.5 10-24cm3
Surface Tension: 33.2±3.0 dyne/cm
Molar Volume: 165.0±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

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 214.38 (Adapted Stein & Brown method)
 Melting Pt (deg C): 12.36 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.0307 (Mean VP of Antoine & Grain methods)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 335.7
 log Kow used: 3.33 (estimated)
 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:
 Vinyl/Allyl Alcohols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.58E-005 atm-m3/mole
 Group Method: Incomplete
 Henrys LC [VP/WSol estimate using EPI values]: 1.856E-005 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.33 (KowWin est)
 Log Kaw used: -3.190 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 6.520
 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) : 0.3999
 Biowin6 (MITI Non-Linear Model): 0.2970
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): -0.1310
 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): 3.73 Pa (0.028 mm Hg)
 Log Koa (Koawin est ): 6.520
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 8.04E-007 
 Octanol/air (Koa) model: 8.13E-007 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 2.9E-005 
 Mackay model : 6.43E-005 
 Octanol/air (Koa) model: 6.5E-005 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 94.8866 E-12 cm3/molecule-sec
 Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.353 Hrs
 Ozone Reaction:
 OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
 Half-Life = 0.155 Days (at 7E11 mol/cm3)
 Half-Life = 3.720 Hrs
 Fraction sorbed to airborne particulates (phi): 4.67E-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 = 1.865 (BCF = 73.36)
 log Kow used: 3.33 (estimated)

 Volatilization from Water:
 Henry LC: 1.58E-005 atm-m3/mole (estimated by Bond SAR Method)
 Half-Life from Model River: 47.29 hours (1.97 days)
 Half-Life from Model Lake : 620 hours (25.83 days)

 Removal In Wastewater Treatment:
 Total removal: 10.46 percent
 Total biodegradation: 0.16 percent
 Total sludge adsorption: 9.51 percent
 Total to Air: 0.80 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.0792 1.57 1000 
 Water 17.5 900 1000 
 Soil 81.5 1.8e+003 1000 
 Sediment 0.851 8.1e+003 0 
 Persistence Time: 1.02e+003 hr




 

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