InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2

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Search term: LYCAIKOWRPUZTN-UHFFFAOYAD
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Inherent Properties, Identifiers and References

ChemSpider ID:	13835235
Empirical Formula:	C₂H₆O₂
Molecular Weight:	62.0678
Nominal Mass:	62 Da
Average Mass:	62.0678 Da
Monoisotopic Mass:	62.036779 Da

Systematic Name:

ethane-1,2-diol

SMILES:

OCCO Copy

InChI:

InChI=1/C2H6O2/c3-1-2-4/h3-4H,1-2H2 Copy

InChIKey:

LYCAIKOWRPUZTN-UHFFFAOYAD

Std. InChI:

InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2 Copy

Std. InChIKey:

LYCAIKOWRPUZTN-UHFFFAOYSA-N

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Identifiers

Names and Synonyms
Database ID(s)

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

1,2-Ethandiol

1,2-ethanediol

1,2-éthanediol

15054-86-1 [RN]

218-730-5 [EINECS/ELINCS]

2219-51-4 [RN]

239-122-6 [EINECS/ELINCS]

ethane-1,2-diol

Ethylene glycol

Ethyleneglycol

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Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

02393_FLUKA

03394_FLUKA

03395_FLUKA

03461_FLUKA

03462_FLUKA

03463_FLUKA

03464_FLUKA

03465_FLUKA

03466_FLUKA

03467_FLUKA

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Predicted Properties

Pred. Prop. (ACD/Labs)
Pred. Prop. (EPISuite)
NMRShiftDB
Exptl. Prop.

ACD/LogP:		# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):		ACD/LogD (pH 7.4):
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	2.87	ACD/KOC (pH 7.4):	2.87
#H bond acceptors:	2	#H bond donors:	2
#Freely Rotating Bonds:	3	Polar Surface Area:	40.46 Å²
Index of Refraction:	1.422	Molar Refractivity:	14.38 cm³
Molar Volume:	56.5 cm³	Polarizability:	5.7 10^-24cm³
Surface Tension:	43.4 dyne/cm	Density:	1.097 g/cm³
Flash Point:	108.2 °C	Enthalpy of Vaporization:	50.47 kJ/mol
Boiling Point:	197.5 °C at 760 mmHg	Vapour Pressure:	0.0959 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  -1.20
    Log Kow (Exper. database match) =  -1.36
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  153.53  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -31.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  0.0609  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -13 deg C
    BP  (exp database):  197.3 deg C
    VP  (exp database):  9.20E-02 mm Hg at 25 deg C

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1e+006
       log Kow used: -1.36 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  1e+006 mg/L ( deg C)
        Exper. Ref:  RIDDICK,JA ET AL. (1986)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1e+006 mg/L
    Wat Sol (Exper. database match) =  1000000.00
       Exper. Ref:  RIDDICK,JA ET AL. (1986)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.31E-007  atm-m3/mole
   Group Method:   5.60E-011  atm-m3/mole
   Exper Database: 6.00E-08  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  4.974E-009 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.36  (exp database)
  Log Kaw used:  -5.610  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  4.250
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   1.0355
   Biowin2 (Non-Linear Model)     :   0.9874
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.3819  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.0171  (days        )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.9486
   Biowin6 (MITI Non-Linear Model):   0.9734
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.1536
 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):  12.3 Pa (0.092 mm Hg)
  Log Koa (Koawin est  ): 4.250
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.45E-007 
       Octanol/air (Koa) model:  4.37E-009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  8.83E-006 
       Mackay model           :  1.96E-005 
       Octanol/air (Koa) model:  3.49E-007 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   8.3217 E-12 cm3/molecule-sec
      Half-Life =     1.285 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    15.424 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1.42E-005 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1
      Log Koc:  0.000 

 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: -1.36 (expkow database)

 Volatilization from Water:
    Henry LC:  6E-008 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:       7689  hours   (320.4 days)
    Half-Life from Model Lake : 8.394E+004  hours   (3498 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  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       1.46            33.3         1000       
   Water     37              208          1000       
   Soil      61.4            416          1000       
   Sediment  0.0641          1.87e+003    0          
     Persistence Time: 325 hr

User Data

experimental physchem properties

Melting Point: 35-40