p-Cymene-2,5-diol (8CI) C10H14O2 structure

C10H14O2 structure
Molecular Formula C10H14O2
Average mass 166.217 Da
Density 1.1±0.1 g/cm3
Boiling Point 306.4±37.0 °C at 760 mmHg
Flash Point 147.9±21.1 °C
Molar Refractivity 49.0±0.3 cm3
Polarizability 19.4±0.5 10-24cm3
Surface Tension 42.6±3.0 dyne/cm
Molar Volume 152.6±3.0 cm3
  • Gas Chromatography
    • Retention Index (Kovats):

      2176 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 50 C; End T: 220 C; End time: 15 min; Start time: 3 min; CAS no: 2217609; Active phase: Stabilwax; Carrier gas: N2; Phase thickness: 1 um; Data type: Kovats RI; Authors: Hazzit, M.; Baaliouamer, A.; Faleiro, M.L.; Miguel, M.G., Composition of the Essential Oils of Thymus and Origanum Species from Algeria and Their Antioxidant and Antimicrobial Activities, J. Agric. Food Chem., 54, 2006, 6314-6321.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1569 (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: 5 K/min; Start T: 50 C; End T: 300 C; End time: 5 min; Start time: 5 min; CAS no: 2217609; Active phase: HP-5; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Figueredo, G.; Cabassu, P.; Chalchat, J.-C.; Pasquier, B., Studies of Mediterranean oregano populations- V. Chemical composition of essential oils of oregano: Origanum syriacum L. var. bevanii (Holmes) Ietswaart, O. syriacum L. var. sinaicum (Boiss.) Ietswaart, and O. syriacum L. var. syriacum from Lebanon and Israel, Flavour Fragr. J., 20, 2005, 164-168.) NIST Spectra nist ri
      2178 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; CAS no: 2217609; Active phase: Carbowax 20M; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Hudaib, M.; Aburjai, T., Volatile components of Thymus vulgaris L. from wild-growing and cultivated plants in Jordan, Flavour Fragr. J., 22, 2007, 322-327.) NIST Spectra nist ri
    • Retention Index (Linear):

      1522 (Program type: Ramp; Column cl… (show more) ass: Standard non-polar; Column diameter: 0.22 mm; Column length: 60 m; Column type: Capillary; Heat rate: 2 K/min; Start T: 60 C; End T: 230 C; End time: 30 min; CAS no: 2217609; Active phase: RTX-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Bendahou, M.; Muselli, A.; Grignon-Dubois, M.; Benyoucef, M.; Desjobert, J.-M.; Bernardini, A.-F.; Costa, J., Antimicrobial activity and chemical composition of Origanum glandulosum Desf. essential oil and extract obtained by microwave extraction: Comparison with hydrodistillation, Food Chem., 106, 2008, 132-139.) NIST Spectra nist ri
      1559 (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: 2 K/min; Start T: 60 C; End T: 250 C; End time: 30 min; Start time: 8 min; CAS no: 2217609; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Benkaci-Ali, F.; Baaliouamer, A.; Meklati, B.Y.; Chemat, F., Chemical composition of seed essential oils from Algerian Nigella sativa extracted by microwave and hydrodistillation, Flavour Fragr. J., 22, 2007, 148-153.) NIST Spectra nist ri
      1552 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 25 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 50 C; End T: 250 C; CAS no: 2217609; Active phase: SE-54; Carrier gas: H2; Phase thickness: 0.2 um; Data type: Linear RI; Authors: Simionatto, E.; Porto, C.; da Silva, U.F.; Squizani, A.; Dalcol, I.I.; Morel, A.F., Composition and antimicrobial activity of the essential oil from Aloysia sellowii, J. Braz. Chem. Soc., 16(6B), 2005, 1458-1462.) NIST Spectra nist ri
      1562 (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: 2.5 K/min; Start T: 45 C; End T: 180 C; Start time: 10 min; CAS no: 2217609; Active phase: RTX-5 MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Hudaib, M.; Speroni, E.; di Pietra, A.M.; Cavrini, V., GC/MS evaluation of thyme (Thymus vulgaris L.) oil composition and variations during the vegetative cycle, J. Pharm. Biomed. Anal., 29, 2002, 691-700.) NIST Spectra nist ri
      2180 (Program type: Complex; Column… (show more) class: Standard polar; Column type: Capillary; Description: 50C(8min) =>4C/min =>180C(10min) =>5C/min =>220C; CAS no: 2217609; Active phase: Stabilwax; Carrier gas: He; Data type: Linear RI; Authors: Hudaib, M.; Speroni, E.; di Pietra, A.M.; Cavrini, V., GC/MS evaluation of thyme (Thymus vulgaris L.) oil composition and variations during the vegetative cycle, J. Pharm. Biomed. Anal., 29, 2002, 691-700.) NIST Spectra nist ri

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

Density: 1.1±0.1 g/cm3
Boiling Point: 306.4±37.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 56.9±3.0 kJ/mol
Flash Point: 147.9±21.1 °C
Index of Refraction: 1.555
Molar Refractivity: 49.0±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 2.44
ACD/LogD (pH 5.5): 1.84
ACD/BCF (pH 5.5): 14.63
ACD/KOC (pH 5.5): 237.54
ACD/LogD (pH 7.4): 1.84
ACD/BCF (pH 7.4): 14.63
ACD/KOC (pH 7.4): 237.47
Polar Surface Area: 40 Å2
Polarizability: 19.4±0.5 10-24cm3
Surface Tension: 42.6±3.0 dyne/cm
Molar Volume: 152.6±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) = 3.04

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 287.36 (Adapted Stein & Brown method)
 Melting Pt (deg C): 84.77 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000144 (Modified Grain method)
 Subcooled liquid VP: 0.000538 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
 Water Solubility at 25 deg C (mg/L): 622.2
 log Kow used: 3.04 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 5884.9 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
 Class(es) found:
 Phenols
 Quinone/Hydroquinone

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.25E-010 atm-m3/mole
 Group Method: 1.99E-010 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 5.062E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 3.04 (KowWin est)
 Log Kaw used: -8.292 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 11.332
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0094
 Biowin2 (Non-Linear Model) : 0.9739
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.7949 (weeks )
 Biowin4 (Primary Survey Model) : 3.5502 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.3950
 Biowin6 (MITI Non-Linear Model): 0.3900
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.1944
 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): 0.0717 Pa (0.000538 mm Hg)
 Log Koa (Koawin est ): 11.332
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 4.18E-005 
 Octanol/air (Koa) model: 0.0527 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.00151 
 Mackay model : 0.00333 
 Octanol/air (Koa) model: 0.808 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 74.7681 E-12 cm3/molecule-sec
 Half-Life = 0.143 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 1.717 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.00242 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 3618
 Log Koc: 3.558 

 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 = 1.638 (BCF = 43.42)
 log Kow used: 3.04 (estimated)

 Volatilization from Water:
 Henry LC: 1.99E-010 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 3.793E+006 hours (1.58E+005 days)
 Half-Life from Model Lake : 4.138E+007 hours (1.724E+006 days)

 Removal In Wastewater Treatment:
 Total removal: 6.04 percent
 Total biodegradation: 0.13 percent
 Total sludge adsorption: 5.92 percent
 Total to Air: 0.00 percent
 (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
 Mass Amount Half-Life Emissions
 (percent) (hr) (kg/hr)
 Air 0.00347 3.43 1000 
 Water 16.9 360 1000 
 Soil 82.8 720 1000 
 Sediment 0.304 3.24e+003 0 
 Persistence Time: 770 hr




 

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