SMILES : O=C(C)CO
CHEM : 2-Propanone, 1-hydroxy-
CAS NUM: 000116-09-6
MOL FOR: C3 H6 O2
MOL WT : 74.08
------------------------------ EPI SUMMARY (v3.20) --------------------------
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 v1.42):
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)
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
Wat Sol (Exper. database match) = 1000000.00
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 7.73E-006 atm-m3/mole
Group Method: 8.48E-009 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.696E-007 atm-m3/mole
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,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1
Log Koc: 0.000
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 0.500 (BCF = 3.162)
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: 100.3 hours (4.179 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 5.93 85 1000
Water 46.3 360 1000
Soil 47.7 720 1000
Sediment 0.0848 3.24e+003 0
Persistence Time: 346 hr