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CAS Num: 000079-21-0
SMILES : O=C(OO)C
CHEM : Ethaneperoxoic acid
MOL FOR: C2 H4 O3
MOL WT : 76.05
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = -1.07
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
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)
VP (Pa, 25 deg C) : 3.24E+003 (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 (1.93E+003 Pa) 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 (Exper. database match) = 1e+006 mg/L (25 deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.4255e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Peroxy Acids
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.39E-006 atm-m3/mole (1.41E-001 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 2.14E-06 atm-m3/mole (2.17E-001 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.432E-006 atm-m3/mole (2.464E-001 Pa-m3/mole)
VP: 24.3 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
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-Pankow, Mackay avg)
1.91E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.508 L/kg (MCI method)
Log Koc: 0.179 (MCI method)
Koc : 1.27 L/kg (Kow method)
Log Koc: 0.104 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
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
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.8171 days (HL = 0.01524 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8964)
Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8964)
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 4.42 63.5 1000
Water 44.5 360 1000
Soil 51 720 1000
Sediment 0.0843 3.24e+003 0
Persistence Time: 368 hr