ChemSpider 2D Image | Peracetic acid | C2H4O3

Peracetic acid

  • Molecular FormulaC2H4O3
  • Average mass76.051 Da
  • Monoisotopic mass76.016045 Da
  • ChemSpider ID6336

More details:

Featured data source

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

201-186-8 [EINECS]
4-02-00-00390 [Beilstein]
79-21-0 [RN]
Acetyl hydroperoxide
Acide éthaneperoxoïque [French] [ACD/IUPAC Name]
Acide peracetique [French]
Acide peroxyacetique [French]
Acido peroxiacetico [Spanish]
Ethaneperoxic acid
Ethaneperoxoic acid [ACD/Index Name] [ACD/IUPAC Name]

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

1098464 [DBID]
269336_SIAL [DBID]
BRN 1098464 [DBID]
Caswell No. 644 [DBID]
D03467 [DBID]
EPA Pesticide Chemical Code 063201 [DBID]
F50 [DBID]
HSDB 1106 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous
    • Appearance:

      colourless liquid with an acrid odour OU Chemical Safety Data (No longer updated) More details
    • Stability:

      Unstable - may explode on heating. May react violently with organic materials. Incompatible with strong oxidizing agents, acetic anhydride, alkenes, organics. OU Chemical Safety Data (No longer updated) More details
    • Toxicity:

      ORL-RAT LD50 1540 mg kg-1 , SKN-RBT LD50 1410 mg kg-1 OU Chemical Safety Data (No longer updated) More details
    • Safety:

      0 Alfa Aesar 41763
      Safety glasses, adequate ventilation, gloves, face protection and,if using significant quantities, full body protection againsta possible explosion. OU Chemical Safety Data (No longer updated) More details
      See enclosed literature for hazard information Alfa Aesar 41763
    • Chemical Class:

      A peroxy acid that is acetic acid in which the OH group is substituted by a hydroperoxy group. It is a versatile oxidising agent that is used as a disinfectant. ChEBI CHEBI:42530

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

Density: 1.2±0.1 g/cm3
Boiling Point: 119.1±23.0 °C at 760 mmHg
Vapour Pressure: 7.9±0.4 mmHg at 25°C
Enthalpy of Vaporization: 41.6±6.0 kJ/mol
Flash Point: 54.9±16.1 °C
Index of Refraction: 1.384
Molar Refractivity: 14.6±0.3 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 0
ACD/LogP: -0.23
ACD/LogD (pH 5.5): -0.08
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 21.60
ACD/LogD (pH 7.4): -0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 17.91
Polar Surface Area: 47 Å2
Polarizability: 5.8±0.5 10-24cm3
Surface Tension: 36.0±3.0 dyne/cm
Molar Volume: 62.5±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) =  -1.07

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  104.77  (Adapted Stein & Brown method)
    Melting Pt (deg C):  -42.32  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  24.3  (Mean VP of Antoine & Grain methods)
    MP  (exp database):  -0.2 deg C
    BP  (exp database):  110 deg C
    VP  (exp database):  1.45E+01 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: -1.07 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.4255e+005 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.39E-006  atm-m3/mole
   Group Method:   Incomplete
   Exper Database: 2.14E-06  atm-m3/mole
 Henrys LC [VP/WSol estimate using EPI values]:  2.432E-006 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  -1.07  (KowWin est)
  Log Kaw used:  -4.058  (exp database)
      Log Koa (KOAWIN v1.10 estimate):  2.988
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7113
   Biowin2 (Non-Linear Model)     :   0.8731
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   3.0311  (weeks       )
   Biowin4 (Primary Survey Model) :   3.7380  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.4863
   Biowin6 (MITI Non-Linear Model):   0.5865
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.7565
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.93E+003 Pa (14.5 mm Hg)
  Log Koa (Koawin est  ): 2.988
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.55E-009 
       Octanol/air (Koa) model:  2.39E-010 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  5.6E-008 
       Mackay model           :  1.24E-007 
       Octanol/air (Koa) model:  1.91E-008 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =   4.0422 E-12 cm3/molecule-sec
      Half-Life =     2.646 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    31.753 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 9.01E-008 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  4.272
      Log Koc:  0.631 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
  Total Kb for pH > 8 at 25 deg C :  2.321E+002  L/mol-sec
  Kb Half-Life at pH 8:      49.767  minutes
  Kb Half-Life at pH 7:       8.295  hours  

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: -1.07 (estimated)

 Volatilization from Water:
    Henry LC:  2.14E-006 atm-m3/mole  (Henry experimental database)
    Half-Life from Model River:      239.5  hours   (9.978 days)
    Half-Life from Model Lake :       2686  hours   (111.9 days)

 Removal In Wastewater Treatment:
    Total removal:               1.97  percent
    Total biodegradation:        0.09  percent
    Total sludge adsorption:     1.75  percent
    Total to Air:                0.12  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       4.53            63.5         1000       
   Water     46.2            360          1000       
   Soil      49.2            720          1000       
   Sediment  0.0845          3.24e+003    0          
     Persistence Time: 361 hr


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