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 Num: 000096-26-4
SMILES : O=C(CO)CO
CHEM : 2-Propanone, 1,3-dihydroxy-
MOL FOR: C3 H6 O3
MOL WT : 90.08
------------------------------ 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) = -0.71
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 214.33 (Adapted Stein & Brown method)
Melting Pt (deg C): 16.73 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00445 (Modified Grain method)
VP (Pa, 25 deg C) : 0.594 (Modified Grain method)
MP (exp database): 90 deg C
Subcooled liquid VP: 0.0188 mm Hg (25 deg C, Mod-Grain method)
: 2.51 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.032e+005
log Kow used: -0.71 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.3644e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
a-,b-Ketone alcohol
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.21E-003 atm-m3/mole (1.22E+002 Pa-m3/mole)
Group Method: 1.81E-012 atm-m3/mole (1.84E-007 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: 1.048E-009 atm-m3/mole (1.062E-004 Pa-m3/mole)
VP: 0.00445 mm Hg (source: MPBPVP)
WS: 5.03E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.71 (KowWin est)
Log Kaw used: -1.306 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 0.596
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0290
Biowin2 (Non-Linear Model) : 0.9710
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2976 (days-weeks )
Biowin4 (Primary Survey Model) : 3.9545 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9830
Biowin6 (MITI Non-Linear Model): 0.9741
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7617
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): 2.51 Pa (0.0188 mm Hg)
Log Koa (Koawin est ): 0.596
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.2E-006
Octanol/air (Koa) model: 9.68E-013
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.32E-005
Mackay model : 9.57E-005
Octanol/air (Koa) model: 7.75E-011
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 5.1835 E-12 cm3/molecule-sec
Half-Life = 2.063 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 24.762 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.95E-005 (Junge-Pankow, Mackay avg)
7.75E-011 (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 : 0.8037 L/kg (Kow method)
Log Koc: -0.095 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
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) = -2.2413 days (HL = 0.005738 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8969)
Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8969)
log Kow used: -0.71 (estimated)
Volatilization from Water:
Henry LC: 0.00121 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.428 hours
Half-Life from Model Lake : 95.16 hours (3.965 days)
Removal In Wastewater Treatment:
Total removal: 34.49 percent
Total biodegradation: 0.07 percent
Total sludge adsorption: 1.25 percent
Total to Air: 33.17 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 29.2 49.5 1000
Water 52.3 208 1000
Soil 18.4 416 1000
Sediment 0.0925 1.87e+003 0
Persistence Time: 104 hr