ChemSpider 2D Image | Etohexadiol | C8H18O2

Etohexadiol

  • Molecular FormulaC8H18O2
  • Average mass146.227 Da
  • Monoisotopic mass146.130676 Da
  • ChemSpider ID21106534

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Featured data source



Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1,3-Hexanediol, 2-ethyl- [ACD/Index Name]
202-377-9 [EINECS]
2-Ethyl-1,3-hexandiol [German] [ACD/IUPAC Name]
2-Ethyl-1,3-hexanediol [ACD/IUPAC Name]
2-Éthyl-1,3-hexanediol [French] [ACD/IUPAC Name]
2-Ethylhexan-1,3-diol
94-96-2 [RN]
ethohexadiol
Etohexadiol [Wiki]
QY3&Y2&1Q [WLN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

E29125_ALDRICH [DBID]
ENT 375 [DBID]
MFCD00004578 [DBID]
NSC 3881 [DBID]
PS102_SUPELCO [DBID]

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

Density: 0.9±0.1 g/cm3
Boiling Point: 243.0±8.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.1 mmHg at 25°C
Enthalpy of Vaporization: 55.8±6.0 kJ/mol
Flash Point: 129.4±0.0 °C
Index of Refraction: 1.451
Molar Refractivity: 42.1±0.3 cm3
#H bond acceptors: 2
#H bond donors: 2
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 0
ACD/LogP: 1.25
ACD/LogD (pH 5.5): 1.46
ACD/BCF (pH 5.5): 7.61
ACD/KOC (pH 5.5): 148.72
ACD/LogD (pH 7.4): 1.46
ACD/BCF (pH 7.4): 7.61
ACD/KOC (pH 7.4): 148.72
Polar Surface Area: 40 Å2
Polarizability: 16.7±0.5 10-24cm3
Surface Tension: 34.4±3.0 dyne/cm
Molar Volume: 156.4±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) =  1.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  242.50  (Adapted Stein & Brown method)
    Melting Pt (deg C):  13.17  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.003  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -40 deg C
    BP  (exp database):  244 deg C
    VP  (exp database):  3.00E-03 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  3389
       log Kow used: 1.60 (estimated)
       no-melting pt equation used
     Water Sol (Exper. database match) =  4.2e+004 mg/L (25 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  58759 mg/L
    Wat Sol (Exper. database match) =  42000.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   7.16E-007  atm-m3/mole
   Group Method:   8.88E-010  atm-m3/mole
   Exper Database: 1.37E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.703E-007 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  1.60  (KowWin est)
  Log Kaw used:  -6.252  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  7.852
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9954
   Biowin2 (Non-Linear Model)     :   0.9596
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.1960  (weeks       )
   Biowin4 (Primary Survey Model) :   3.8957  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.6965
   Biowin6 (MITI Non-Linear Model):   0.8664
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7147
 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):  0.4 Pa (0.003 mm Hg)
  Log Koa (Koawin est  ): 7.852
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  7.5E-006 
       Octanol/air (Koa) model:  1.75E-005 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.000271 
       Mackay model           :  0.0006 
       Octanol/air (Koa) model:  0.00139 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  22.2288 E-12 cm3/molecule-sec
      Half-Life =     0.481 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     5.774 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.000435 (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 = 0.532 (BCF = 3.404)
       log Kow used: 1.60 (estimated)

 Volatilization from Water:
    Henry LC:  1.37E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 5.168E+004  hours   (2153 days)
    Half-Life from Model Lake : 5.639E+005  hours   (2.35E+004 days)

 Removal In Wastewater Treatment:
    Total removal:               2.01  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.91  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       0.229           11.5         1000       
   Water     29.5            360          1000       
   Soil      70.2            720          1000       
   Sediment  0.0741          3.24e+003    0          
     Persistence Time: 589 hr




                    

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