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CAS Num: 000108-24-7
SMILES : O=C(OC(=O)C)C
CHEM : Acetic acid, anhydride
MOL FOR: C4 H6 O3
MOL WT : 102.09
------------------------------ 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) = -0.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 52.62 (Adapted Stein & Brown method)
Melting Pt (deg C): -95.10 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.5 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 867 (Mean VP of Antoine & Grain methods)
MP (exp database): -73 deg C
BP (exp database): 139.5 deg C
VP (exp database): 5.10E+00 mm Hg (6.80E+002 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.588e+005
log Kow used: -0.58 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1.2e+005 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & HE,Y (2003)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.85e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.57E-005 atm-m3/mole (3.61E+000 Pa-m3/mole)
Group Method: Incomplete
Exper Database: 5.71E-06 atm-m3/mole (5.79E-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: 2.433E-006 atm-m3/mole (2.466E-001 Pa-m3/mole)
VP: 6.5 mm Hg (source: MPBPVP)
WS: 3.59E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.58 (KowWin est)
Log Kaw used: -3.632 (exp database)
Log Koa (KOAWIN v1.10 estimate): 3.052
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6989
Biowin2 (Non-Linear Model) : 0.8262
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9736 (weeks )
Biowin4 (Primary Survey Model) : 3.7004 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4092
Biowin6 (MITI Non-Linear Model): 0.4055
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6769
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): 680 Pa (5.1 mm Hg)
Log Koa (Koawin est ): 3.052
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.41E-009
Octanol/air (Koa) model: 2.77E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.59E-007
Mackay model : 3.53E-007
Octanol/air (Koa) model: 2.21E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 0.0843 E-12 cm3/molecule-sec
Half-Life = 126.850 Days (12-hr day; 1.5E6 OH/cm3)
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.56E-007 (Junge-Pankow, Mackay avg)
2.21E-008 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1 L/kg (MCI method)
Log Koc: 0.000 (MCI method)
Koc : 1.399 L/kg (Kow method)
Log Koc: 0.146 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.569E+003 L/mol-sec
Kb Half-Life at pH 8: 4.496 minutes
Kb Half-Life at pH 7: 44.959 minutes
(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) = -1.4861 days (HL = 0.03265 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.041 (BCF = 0.909)
Log BAF Arnot-Gobas method (upper trophic) = -0.041 (BAF = 0.909)
log Kow used: -0.58 (estimated)
Volatilization from Water:
Henry LC: 5.71E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 104.6 hours (4.36 days)
Half-Life from Model Lake : 1226 hours (51.09 days)
Removal In Wastewater Treatment:
Total removal: 2.16 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.32 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 9.08 3.04e+003 1000
Water 43.6 360 1000
Soil 47.3 720 1000
Sediment 0.0815 3.24e+003 0
Persistence Time: 376 hr