2-(2-Hydroxyethyl)phenol C8H10O2 structure

C8H10O2 structure
Molecular Formula C8H10O2
Average mass 138.164 Da
Density 1.2±0.1 g/cm3
Boiling Point 348.9±0.0 °C at 760 mmHg
Flash Point 132.8±15.0 °C
Molar Refractivity 39.2±0.3 cm3
Polarizability 15.5±0.5 10-24cm3
Surface Tension 50.9±3.0 dyne/cm
Molar Volume 118.2±3.0 cm3
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      Not Available Novochemy
      [NC-22525]
    • Safety:

      20/21/22 Novochemy
      [NC-22525]
      20/21/36/37/39 Novochemy
      [NC-22525]
      Danger Biosynth W-104304
      GHS05; GHS07 Biosynth W-104304
      GHS07; GHS09 Novochemy
      [NC-22525]
      H302; H318 Biosynth W-104304
      H304; H332; H403 Novochemy
      [NC-22525]
      P102; P210; P262; P270; P302+P352; P308+P313 Novochemy
      [NC-22525]
      P280; P305+P351+P338 Biosynth W-104304
      R22 Novochemy
      [NC-22525]
      Warning Novochemy
      [NC-22525]
  • Gas Chromatography
    • Retention Index (Kovats):

      1356 (estimated with error: 89) NIST Spectra mainlib_237881, replib_92399, replib_364097
    • Retention Index (Normal Alkane):

      2839 (Program type: Ramp; Column cl… (show more) ass: Standard polar; Column diameter: 0.32 mm; Column length: 30 m; Column type: Capillary; Heat rate: 4 K/min; Start T: 40 C; End T: 230 C; End time: 15 min; Start time: 2 min; CAS no: 7768287; Active phase: CP Wax 52 CB; Carrier gas: Helium; Phase thickness: 0.50 um; Data type: Normal alkane RI; Authors: Birtic, S.; Ginies, C.; Causse, M.; Renard, C.M.G.C.; Page, D., Changes in volatiles and glycosides during fruit maturartion of two contrasted tomato (Solanum lycopersicum) lines, J. Agric. Food Chem., 57(2), 2009, 591-598.) NIST Spectra nist ri
    • Retention Index (Linear):

      1410 (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: 7768287; 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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 348.9±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.8 mmHg at 25°C
Enthalpy of Vaporization: 62.6±3.0 kJ/mol
Flash Point: 132.8±15.0 °C
Index of Refraction: 1.578
Molar Refractivity: 39.2±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.62
ACD/LogD (pH 5.5): 0.97
ACD/BCF (pH 5.5): 3.24
ACD/KOC (pH 5.5): 80.72
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 3.23
ACD/KOC (pH 7.4): 80.62
Polar Surface Area: 40 Å2
Polarizability: 15.5±0.5 10-24cm3
Surface Tension: 50.9±3.0 dyne/cm
Molar Volume: 118.2±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) = 1.09

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
 Boiling Pt (deg C): 277.07 (Adapted Stein & Brown method)
 Melting Pt (deg C): 67.32 (Mean or Weighted MP)
 VP(mm Hg,25 deg C): 0.000233 (Modified Grain method)
 Subcooled liquid VP: 0.000581 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): 1.238e+005
 log Kow used: 1.09 (estimated)
 no-melting pt equation used

 Water Sol Estimate from Fragments:
 Wat Sol (v1.01 est) = 3.4088e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
 Bond Method : 3.00E-011 atm-m3/mole
 Group Method: 1.25E-011 atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]: 3.422E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
 Log Kow used: 1.09 (KowWin est)
 Log Kaw used: -8.911 (HenryWin est)
 Log Koa (KOAWIN v1.10 estimate): 10.001
 Log Koa (experimental database): None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
 Biowin1 (Linear Model) : 1.0110
 Biowin2 (Non-Linear Model) : 0.9747
 Expert Survey Biodegradation Results:
 Biowin3 (Ultimate Survey Model): 3.0353 (weeks )
 Biowin4 (Primary Survey Model) : 3.7490 (days-weeks )
 MITI Biodegradation Probability:
 Biowin5 (MITI Linear Model) : 0.5530
 Biowin6 (MITI Non-Linear Model): 0.6932
 Anaerobic Biodegradation Probability:
 Biowin7 (Anaerobic Linear Model): 0.5721
 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): 0.0775 Pa (0.000581 mm Hg)
 Log Koa (Koawin est ): 10.001
 Kp (particle/gas partition coef. (m3/ug)):
 Mackay model : 3.87E-005 
 Octanol/air (Koa) model: 0.00246 
 Fraction sorbed to airborne particulates (phi):
 Junge-Pankow model : 0.0014 
 Mackay model : 0.00309 
 Octanol/air (Koa) model: 0.164 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
 Hydroxyl Radicals Reaction:
 OVERALL OH Rate Constant = 46.0529 E-12 cm3/molecule-sec
 Half-Life = 0.232 Days (12-hr day; 1.5E6 OH/cm3)
 Half-Life = 2.787 Hrs
 Ozone Reaction:
 No Ozone Reaction Estimation
 Reaction With Nitrate Radicals May Be Important!
 Fraction sorbed to airborne particulates (phi): 0.00224 (Junge,Mackay)
 Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
 Koc : 47.76
 Log Koc: 1.679 

 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 = -0.513 (BCF = 0.3066)
 log Kow used: 1.09 (estimated)

 Volatilization from Water:
 Henry LC: 1.25E-011 atm-m3/mole (estimated by Group SAR Method)
 Half-Life from Model River: 5.506E+007 hours (2.294E+006 days)
 Half-Life from Model Lake : 6.006E+008 hours (2.503E+007 days)

 Removal In Wastewater Treatment:
 Total removal: 1.90 percent
 Total biodegradation: 0.09 percent
 Total sludge adsorption: 1.80 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 0.000277 5.58 1000 
 Water 33.8 360 1000 
 Soil 66.1 720 1000 
 Sediment 0.069 3.24e+003 0 
 Persistence Time: 615 hr




 

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