This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 110-22-5
SMILES : O=C(OOC(=O)C)C
CHEM : Peroxide, diacetyl
MOL FOR: C4 H6 O4
MOL WT : 118.09
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 0.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 97.75 (Adapted Stein & Brown method)
Melting Pt (deg C): -120.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 35.4 (Modified Grain method)
VP (Pa, 25 deg C) : 4.73E+003 (Modified Grain method)
MP (exp database): 30 deg C
Subcooled liquid VP: 39.3 mm Hg (25 deg C, Mod-Grain method)
: 5.24E+003 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.649e+004
log Kow used: 0.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.7669e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Peroxy Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.03E-005 atm-m3/mole (9.15E+000 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.507E-004 atm-m3/mole (1.527E+001 Pa-m3/mole)
VP: 35.4 mm Hg (source: MPBPVP)
WS: 3.65E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.52 (KowWin est)
Log Kaw used: -2.433 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.953
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6913
Biowin2 (Non-Linear Model) : 0.7911
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9382 (weeks )
Biowin4 (Primary Survey Model) : 3.6774 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3616
Biowin6 (MITI Non-Linear Model): 0.3006
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): 5.24E+003 Pa (39.3 mm Hg)
Log Koa (Koawin est ): 2.953
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.73E-010
Octanol/air (Koa) model: 2.2E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.07E-008
Mackay model : 4.58E-008
Octanol/air (Koa) model: 1.76E-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):
3.32E-008 (Junge-Pankow, Mackay avg)
1.76E-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 : 5.678 L/kg (Kow method)
Log Koc: 0.754 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.739E+005 L/mol-sec
Kb Half-Life at pH 8: 3.986 seconds
Kb Half-Life at pH 7: 39.863 seconds
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1891 days (HL = 0.0647 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.060 (BCF = 1.148)
Log BAF Arnot-Gobas method (upper trophic) = 0.060 (BAF = 1.148)
log Kow used: 0.52 (estimated)
Volatilization from Water:
Henry LC: 9.03E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.155 hours
Half-Life from Model Lake : 180.1 hours (7.503 days)
Removal In Wastewater Treatment:
Total removal: 6.26 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.70 percent
Total to Air: 4.47 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 18.4 3.04e+003 1000
Water 42.6 360 1000
Soil 38.9 720 1000
Sediment 0.0798 3.24e+003 0
Persistence Time: 286 hr