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CAS Num: 000096-26-4


CHEM : 2-Propanone, 1,3-dihydroxy-


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

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