Piceol C8H8O2 structure

C8H8O2 structure
Molecular Formula C8H8O2
Average mass 136.148 Da
Density 1.1±0.1 g/cm3
Boiling Point 313.0±0.0 °C at 760 mmHg
Flash Point 121.2±12.4 °C
Molar Refractivity 38.2±0.3 cm3
Polarizability 15.1±0.5 10-24cm3
Surface Tension 44.0±3.0 dyne/cm
Molar Volume 119.4±3.0 cm3
  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-29366]
    • Safety:

      20/21/22 Novochemy
      [NC-29366]
      20/21/36/37/39 Novochemy
      [NC-29366]
      22-36/37/38 Alfa Aesar A11974
      26-36/37 Alfa Aesar A11974
      GHS07 Biosynth W-100007
      GHS07; GHS09 Novochemy
      [NC-29366]
      H302 Biosynth W-100007
      H302-H315-H319-H335 Alfa Aesar A11974
      H332; H403 Novochemy
      [NC-29366]
      Irritant SynQuest 2620-1-X8, 64868
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-29366]
      P261-P280-P305+P351+P338-P304+P340-P405-P501a Alfa Aesar A11974
      P301+P312; P330 Biosynth W-100007
      R22 Novochemy
      [NC-29366]
      Warning Alfa Aesar A11974
      Warning Biosynth W-100007
      Warning Novochemy
      [NC-29366]
      WARNING: Irritates skin and eyes, harmful if swallowed Alfa Aesar A11974
      Xn Abblis Chemicals AB1003110
  • Gas Chromatography
    • Retention Index (Kovats):

      1250 (estimated with error: 89) NIST Spectra mainlib_228045, replib_63844
      1490.7 (Program type: Isothermal; Col… (show more) umn class: Semi-standard non-polar; Column length: 5 m; Column type: Packed; Start T: 160 C; CAS no: 99934; Active phase: OV-3; Carrier gas: N2; Substrate: Chromosorb G HP; Data type: Kovats RI; Authors: Hassani, A.; Meklati, B.Y., Gas chromatographic behaviour of monosubstituted benzenes, benzaldehydes and acetophenones on OV polymethylphenyl-silicone stationary phases, Chromatographia, 33(5/6), 1992, 267-271.) NIST Spectra nist ri
    • Retention Index (Normal Alkane):

      1447 (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: 6 K/min; Start T: 40 C; End T: 280 C; End time: 9 min; Start time: 1 min; CAS no: 99934; Active phase: ZB-5; Carrier gas: Helium; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Harrison, B.M.; Priest, F.G., Composition of peaks used in the preparation of malt for Scotch Whisky production – influence of geographical source and extraction depth, J. Agric. Food Chem., 57(6), 2009, 2385-2391.) NIST Spectra nist ri
      1466.1 (Program type: Complex; Column… (show more) class: Semi-standard non-polar; Column diameter: 0.20 mm; Column length: 25 m; Column type: Capillary; Description: 180 0C (4 min) ^ 4 0C/min -> 200 0C (2 min) ^ 5 oC/min -> 230 0C; CAS no: 99934; Active phase: 5 % Phenyl methyl siloxane; Carrier gas: N2; Phase thickness: 0.33 um; Data type: Normal alkane RI; Authors: Fritz, J.O.; Moore, K.J., Separation and quantification of lignin-derived phenolic monomers using high-resolution gas chromatography, J. Agric. Food Chem., 35(5), 1987, 710-713.) NIST Spectra nist ri
      1779 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Description: 50C(1min) =>2.5C/min =>100C =>2C/min =>180C =>15C/min =>220C; CAS no: 99934; Active phase: BP-20; Carrier gas: He; Phase thickness: 0.25 um; Data type: Normal alkane RI; Authors: Pontes, M.; Marques, J.C.; Camara, J.S., Screening of volatile composition from Portuguese multifloral honeys using headspace solid-phase microextraction-gas chromatography-quadrupole mass spectrometry, Talanta, 74, 2007, 91-103.) NIST Spectra nist ri
      1790 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column type: Capillary; CAS no: 99934; 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):

      1442 (Program type: Ramp; Column cl… (show more) ass: Semi-standard non-polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 310 C; End time: 20 min; Start time: 1 min; CAS no: 99934; Active phase: HP-5MS; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Lalel, H.J.D.; Singh, Z.; Chye Tan, S., Glycosidically-bound aroma volatile compounds in the skin and pulp of ‘Kensington Pride’ mango fruit at different stages of maturity, Postharvest Biol. Technol., 29, 2003, 205-218.) NIST Spectra nist ri
      1786 (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: 60 min; CAS no: 99934; Active phase: DB-Wax; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Shiratsuchi, H.; Shimoda, M.; Imayoshi, K.; Noda, K.; Osajima, Y., Volatile flavor compounds in spray-dried skim milk powder, J. Agric. Food Chem., 42, 1994, 984-988.) NIST Spectra nist ri
      1790 (Program type: Complex; Column… (show more) class: Standard polar; Column diameter: 0.25 mm; Column length: 60 m; Column type: Capillary; Description: 20C(0.5min) =>60C=>4C/min=>250C; CAS no: 99934; Active phase: Supelcowax-10; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Sing, A.S.C.; Smadja, J.; Brevard, H.; Maignial, L.; Chaintreau, A.; Marion, J.-P., Volatile constituents of faham (Jumellea fragrans (Thou.) Schltr.), J. Agric. Food Chem., 40, 1992, 642-646.) 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: 313.0±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.7 mmHg at 25°C
Enthalpy of Vaporization: 57.6±3.0 kJ/mol
Flash Point: 121.2±12.4 °C
Index of Refraction: 1.552
Molar Refractivity: 38.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: 1.42
ACD/LogD (pH 5.5): 1.67
ACD/BCF (pH 5.5): 10.95
ACD/KOC (pH 5.5): 192.95
ACD/LogD (pH 7.4): 1.60
ACD/BCF (pH 7.4): 9.22
ACD/KOC (pH 7.4): 162.42
Polar Surface Area: 37 Å2
Polarizability: 15.1±0.5 10-24cm3
Surface Tension: 44.0±3.0 dyne/cm
Molar Volume: 119.4±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) = 1.19
 Log Kow (Exper. database match) = 1.35
 Exper. Ref: Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 246.89 (Adapted Stein & Brown method)
 Melting Pt (deg C): 51.94 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.00196 (Modified Grain method)
 MP (exp database): 109.5 deg C
 BP (exp database): 147-148 @ 3 mm Hg deg C
 Subcooled liquid VP: 0.0132 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): 2.322e+004
 log Kow used: 1.35 (expkow database)
 no-melting pt equation used
 Water Sol (Exper. database match) = 9900 mg/L (22 deg C)
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 1.9805e+005 mg/L
 Wat Sol (Exper. database match) = 9900.00
 Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 1.02E-009 atm-m3/mole
 Group Method: 1.34E-009 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 1.512E-008 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.35 (exp database)
 Log Kaw used: -7.380 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 8.730
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 0.8054
 Biowin2 (Non-Linear Model) : 0.8221
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 2.9322 (weeks )
 Biowin4 (Primary Survey Model) : 3.6688 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5223
 Biowin6 (MITI Non-Linear Model): 0.6028
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.0636
 Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):
 Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
 Vapor pressure (liquid/subcooled): 1.76 Pa (0.0132 mm Hg)
 Log Koa (Koawin est ): 8.730
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 1.7E-006 
 Octanol/air (Koa) model: 0.000132 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 6.16E-005 
 Mackay model : 0.000136 
 Octanol/air (Koa) model: 0.0104 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 30.6229 E-12 cm3/molecule-sec
 Half-Life = 0.349 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 4.191 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 9.9E-005 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 74.82
 Log Koc: 1.874 

 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 = -0.500 (BCF = 0.3159)
 log Kow used: 1.35 (expkow database)

 Volatilization from Water:
 Henry LC: 1.34E-009 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 5.098E+005 hours (2.124E+004 days)
 Half-Life from Model Lake : 5.562E+006 hours (2.317E+005 days)

 Removal In Wastewater Treatment:
 Total removal: 1.94 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.84 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 0.0279 8.38 1000 
 Water 31.3 360 1000 
 Soil 68.6 720 1000 
 Sediment 0.0693 3.24e+003 0 
 Persistence Time: 625 hr




 

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