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: 000590-90-9
SMILES : O=C(CCO)C
CHEM : 2-Butanone, 4-hydroxy-
MOL FOR: C4 H8 O2
MOL WT : 88.11
------------------------------ 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) = -1.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 158.08 (Adapted Stein & Brown method)
Melting Pt (deg C): -24.46 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.857 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 114 (Mean VP of Antoine & Grain methods)
BP (exp database): 109 @ 30 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -1.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 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 : 2.41E-009 atm-m3/mole (2.44E-004 Pa-m3/mole)
Group Method: 6.43E-010 atm-m3/mole (6.52E-005 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: 9.936E-008 atm-m3/mole (1.007E-002 Pa-m3/mole)
VP: 0.857 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: -1.21 (KowWin est)
Log Kaw used: -7.006 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.796
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8712
Biowin2 (Non-Linear Model) : 0.9185
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1420 (weeks )
Biowin4 (Primary Survey Model) : 3.8278 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8281
Biowin6 (MITI Non-Linear Model): 0.9369
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5494
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): 102 Pa (0.765 mm Hg)
Log Koa (Koawin est ): 5.796
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.94E-008
Octanol/air (Koa) model: 1.53E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.06E-006
Mackay model : 2.35E-006
Octanol/air (Koa) model: 1.23E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.8527 E-12 cm3/molecule-sec
Half-Life = 0.772 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.265 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.71E-006 (Junge-Pankow, Mackay avg)
1.23E-005 (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 : 1.096 L/kg (Kow method)
Log Koc: 0.040 (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) = -2.0826 days (HL = 0.008267 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8946)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8946)
log Kow used: -1.21 (estimated)
Volatilization from Water:
Henry LC: 6.43E-010 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 8.547E+005 hours (3.561E+004 days)
Half-Life from Model Lake : 9.324E+006 hours (3.885E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0149 31.7 1000
Water 37.8 360 1000
Soil 62.1 720 1000
Sediment 0.0707 3.24e+003 0
Persistence Time: 585 hr