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CAS Num: 000116-09-6
SMILES : O=C(C)CO
CHEM : 2-Propanone, 1-hydroxy-
MOL FOR: C3 H6 O2
MOL WT : 74.08
------------------------------ 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) = -0.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 135.90 (Adapted Stein & Brown method)
Melting Pt (deg C): -36.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.74 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 232 (Mean VP of Antoine & Grain methods)
MP (exp database): -17 deg C
BP (exp database): 145.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -0.78 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1e+006 mg/L (20 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.2033e+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 : 7.73E-006 atm-m3/mole (7.83E-001 Pa-m3/mole)
Group Method: 8.48E-009 atm-m3/mole (8.59E-004 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: 1.696E-007 atm-m3/mole (1.719E-002 Pa-m3/mole)
VP: 1.74 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: -0.78 (KowWin est)
Log Kaw used: -3.500 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 2.720
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8778
Biowin2 (Non-Linear Model) : 0.9322
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1730 (weeks )
Biowin4 (Primary Survey Model) : 3.8481 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8205
Biowin6 (MITI Non-Linear Model): 0.9354
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5234
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): 208 Pa (1.56 mm Hg)
Log Koa (Koawin est ): 2.720
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.44E-008
Octanol/air (Koa) model: 1.29E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.21E-007
Mackay model : 1.15E-006
Octanol/air (Koa) model: 1.03E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 2.6938 E-12 cm3/molecule-sec
Half-Life = 3.971 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 47.648 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
8.37E-007 (Junge-Pankow, Mackay avg)
1.03E-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 : 1.896 L/kg (Kow method)
Log Koc: 0.278 (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) = -1.9397 days (HL = 0.01149 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.046 (BCF = 0.8986)
Log BAF Arnot-Gobas method (upper trophic) = -0.046 (BAF = 0.8986)
log Kow used: -0.78 (estimated)
Volatilization from Water:
Henry LC: 7.73E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 66.07 hours (2.753 days)
Half-Life from Model Lake : 792.9 hours (33.04 days)
Removal In Wastewater Treatment:
Total removal: 2.27 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.43 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5.83 85 1000
Water 45.2 360 1000
Soil 48.9 720 1000
Sediment 0.0846 3.24e+003 0
Persistence Time: 351 hr