ChemSpider 2D Image | styrene glycol | C8H10O2

styrene glycol

  • Molecular FormulaC8H10O2
  • Average mass138.164 Da
  • Monoisotopic mass138.068085 Da
  • ChemSpider ID6882

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styrene glycol
(±)-1-PHENYL-1,2-ETHANEDIOL
(±)-Phenylethylene glycol
(±)-Styrene glycol
1,2-Ethanediol, 1-phenyl- [ACD/Index Name]
1-Phenyl-1,2-ethandiol [German] [ACD/IUPAC Name]
1-Phenyl-1,2-ethanediol [ACD/IUPAC Name]
1-Phényl-1,2-éthanediol [French] [ACD/IUPAC Name]
1-phenylethane-1,2-diol
202-258-1 [EINECS]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2ZAC511UK8 [DBID]
UNII:2ZAC511UK8 [DBID]
77851_FLUKA [DBID]
8IB2T1FT6B [DBID]
AI3-03789 [DBID]
AIDS017568 [DBID]
AIDS-017568 [DBID]
BRN 1306723 [DBID]
NCIOpen2_003573 [DBID]
NSC 406601 [DBID]
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  • Experimental Physico-chemical Properties
  • Predicted Physico-chemical Properties
  • Miscellaneous
  • Gas Chromatography
    • Retention Index (Kovats):

      1298 (estimated with error: 41) NIST Spectra mainlib_229983, replib_21123, replib_142530, replib_186029
    • Retention Index (Normal Alkane):

      1384 (Program type: Ramp; Column cl... (show more) ass: Standard non-polar; Column diameter: 0.25 mm; Column length: 30 m; Column type: Capillary; Heat rate: 3 K/min; Start T: 40 C; End T: 250 C; End time: 30 min; CAS no: 93561; Active phase: DB-1; Carrier gas: He; Phase thickness: 1.0 um; Data type: Normal alkane RI; Authors: Peppard, T.L., Volatile flavor constituents of Monstera deliciosa, J. Agric. Food Chem., 40(2), 1992, 257-262.) NIST Spectra nist ri
      1389 (Program type: Ramp; Column cl... (show more) ass: Semi-standard non-polar; Column type: Capillary; CAS no: 93561; Active phase: RTX-5; Data type: Normal alkane RI; Authors: ChromTech Pty Ltd, Retention Data: Rtx-1, Rtx-5, Rtx-50, Rtx-Stab Kovats RI, 2006.) NIST Spectra nist ri
    • Retention Index (Linear):

      1372 (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: 2 K/min; Start T: 40 C; End T: 280 C; End time: 10 min; Start time: 3 min; CAS no: 93561; Active phase: DB-1; Carrier gas: He; Phase thickness: 0.25 um; Data type: Linear RI; Authors: Adedeji, J.; Hartman, T.G.; Rosen, R.T.; Ho, C.-T., Free and glycosidically bound aroma compounds in hog plum (Spondias mombins L.), J. Agric. Food Chem., 39(8), 1991, 1494-1497.) NIST Spectra nist ri

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 273.5±0.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 54.1±3.0 kJ/mol
Flash Point: 145.7±16.4 °C
Index of Refraction: 1.573
Molar Refractivity: 38.9±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.04
ACD/LogD (pH 5.5): 0.50
ACD/BCF (pH 5.5): 1.41
ACD/KOC (pH 5.5): 44.63
ACD/LogD (pH 7.4): 0.50
ACD/BCF (pH 7.4): 1.41
ACD/KOC (pH 7.4): 44.63
Polar Surface Area: 40 Å2
Polarizability: 15.4±0.5 10-24cm3
Surface Tension: 51.4±3.0 dyne/cm
Molar Volume: 118.0±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) =  0.43

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  274.11  (Adapted Stein & Brown method)
    Melting Pt (deg C):  43.11  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.000175  (Modified Grain method)
    MP  (exp database):  67.5 deg C
    BP  (exp database):  273 deg C
    Subcooled liquid VP: 0.000437 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):  3.625e+004
       log Kow used: 0.43 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.029e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.06E-008  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  8.777E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.43  (KowWin est)
  Log Kaw used:  -6.363  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  6.793
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.1273
   Biowin2 (Non-Linear Model)     :   0.9938
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.2358  (weeks       )
   Biowin4 (Primary Survey Model) :   3.9122  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.7041
   Biowin6 (MITI Non-Linear Model):   0.8627
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.9017
 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):  0.0583 Pa (0.000437 mm Hg)
  Log Koa (Koawin est  ): 6.793
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  5.15E-005 
       Octanol/air (Koa) model:  1.52E-006 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.00186 
       Mackay model           :  0.0041 
       Octanol/air (Koa) model:  0.000122 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  17.2785 E-12 cm3/molecule-sec
      Half-Life =     0.619 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     7.428 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.00298 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  10
      Log Koc:  1.000 

 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 = 3.162)
       log Kow used: 0.43 (estimated)

 Volatilization from Water:
    Henry LC:  1.06E-008 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 6.493E+004  hours   (2705 days)
    Half-Life from Model Lake : 7.084E+005  hours   (2.952E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               1.86  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.77  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       0.217           14.9         1000       
   Water     38.7            360          1000       
   Soil      61              720          1000       
   Sediment  0.0726          3.24e+003    0          
     Persistence Time: 543 hr




                    

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