InChI=1/C6H10O4/c7-5(8)3-1-2-4-6(9)10/h1-4H2,(H,7,8)(H,9,10)

Predicted Properties

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

ACD/LogP:	0.08	# of Rule of 5 Violations:	0
ACD/LogD (pH 5.5):	-1.56	ACD/LogD (pH 7.4):	-4.54
ACD/BCF (pH 5.5):	1	ACD/BCF (pH 7.4):	1
ACD/KOC (pH 5.5):	1	ACD/KOC (pH 7.4):	1
#H bond acceptors:	4	#H bond donors:	2
#Freely Rotating Bonds:	5	Polar Surface Area:	52.6 Å²
Index of Refraction:	1.476	Molar Refractivity:	32.97 cm³
Molar Volume:	116.8 cm³	Polarizability:	13.07 10^-24cm³
Surface Tension:	52.4 dyne/cm	Density:	1.25 g/cm³
Flash Point:	172.7 °C	Enthalpy of Vaporization:	63.95 kJ/mol
Boiling Point:	338.5 °C at 760 mmHg	Vapour Pressure:	1.81E-05 mmHg at 25°C

                    
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  0.23
    Log Kow (Exper. database match) =  0.08
       Exper. Ref:  Hansch,C et al. (1995)

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  310.29  (Adapted Stein & Brown method)
    Melting Pt (deg C):  101.99  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.28E-005  (Modified Grain method)
    MP  (exp database):  153.2 deg C
    BP  (exp database):  337.5 deg C
    VP  (exp database):  3.18E-07 mm Hg at 25 deg C
    Subcooled liquid VP: 5.89E-006 mm Hg (25 deg C, exp database VP )

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  1.673e+005
       log Kow used: 0.08 (expkow database)
       no-melting pt equation used
     Water Sol (Exper. database match) =  3.08e+004 mg/L (34 deg C)
        Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  42286 mg/L
    Wat Sol (Exper. database match) =  30800.00
       Exper. Ref:  YALKOWSKY,SH & DANNENFELSER,RM (1992)

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   9.53E-012  atm-m3/mole
   Group Method:   8.10E-013  atm-m3/mole
   Exper Database: 4.71E-12  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  1.471E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  0.08  (exp database)
  Log Kaw used:  -9.715  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  9.795
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.8234
   Biowin2 (Non-Linear Model)     :   0.9020
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.6054  (days-weeks  )
   Biowin4 (Primary Survey Model) :   4.4080  (hours-days  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.8374
   Biowin6 (MITI Non-Linear Model):   0.9084
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  1.3136
 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):  0.000785 Pa (5.89E-006 mm Hg)
  Log Koa (Koawin est  ): 9.795
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.00382 
       Octanol/air (Koa) model:  0.00153 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.121 
       Mackay model           :  0.234 
       Octanol/air (Koa) model:  0.109 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   5.5893 E-12 cm3/molecule-sec
      Half-Life =     1.914 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    22.964 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.178 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  21.48
      Log Koc:  1.332 

 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: 0.08 (expkow database)

 Volatilization from Water:
    Henry LC:  4.71E-012 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River: 1.503E+008  hours   (6.261E+006 days)
    Half-Life from Model Lake : 1.639E+009  hours   (6.831E+007 days)

 Removal In Wastewater Treatment:
    Total removal:               1.85  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.76  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       0.000167        45.9         1000       
   Water     34              208          1000       
   Soil      66              416          1000       
   Sediment  0.0594          1.87e+003    0          
     Persistence Time: 389 hr

User Data

experimental physchem properties

Melting Point: 151-155

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Melting Point: 152 C

The melting point of a crystalline solid is the temperature range at which it changes state from solid to liquid. See also: Melting Point

Boiling Point: ca 205/3mm

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Boiling Point: 337 C

The boiling point of a liquid is the temperature at which the vapor pressure of the liquid equals the environmental pressure surrounding the liquid. See also: Boiling Point

Flash Point: 196(384F)

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Flash Point: 196 C

The flash point of a flammable liquid is the lowest temperature at which it can form an ignitable mixture in air. See also: Flash Point

Specific Gravity: 1.360

Specific gravity is defined as the ratio of the density of a given substance to the density of water, when both are at the same temperature. See also: Specific Gravity

Solubility: -.82

No description available

miscellaneous

Appearance: white crystals or crystalline powder; practically odourless; aqueous phase has a pleasant sour taste

Visual appearance of the given substance.

Appearance: white crystalline powder

Visual appearance of the given substance.

Stability: Stable. Substances to be avoided include ammonia, strong oxidizing agents.

Chemical stability occurs when a substance is in a (dynamic) chemical equilibrium with its environment. See also: Chemical Stability

Toxicity: solid

Toxicity is the degree to which something is able to produce illness or damage to an exposed organism. See also: Toxicity and list of used abbreviations.

Safety: WARNING: Irritates skin and eyes

See Chemical Safety

Safety: Safety glasses. 230 C

See Chemical Safety