SMILES : O=C(CO)CC
CHEM : 2-Butanone, 1-hydroxy-
CAS NUM: 005077-67-8
MOL FOR: C4 H8 O2
MOL WT : 88.11
------------------------------ 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) = -0.29
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
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): 0.768 (Mean VP of Antoine & Grain methods)
BP (exp database): 160 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7.211e+005
log Kow used: -0.29 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.4517e+005 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.03E-005 atm-m3/mole
Group Method: 1.20E-008 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.235E-007 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.29 (KowWin est)
Log Kaw used: -3.376 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.086
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): 91.5 Pa (0.686 mm Hg)
Log Koa (Koawin est ): 3.086
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.28E-008
Octanol/air (Koa) model: 2.99E-010
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.18E-006
Mackay model : 2.62E-006
Octanol/air (Koa) model: 2.39E-008
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 3.8227 E-12 cm3/molecule-sec
Half-Life = 2.798 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 33.577 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1.9E-006 (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: -0.29 (estimated)
Volatilization from Water:
Henry LC: 1.03E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 82.78 hours (3.449 days)
Half-Life from Model Lake : 671.2 hours (27.97 days)
Removal In Wastewater Treatment:
Total removal: 2.41 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.57 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.81 33.3 1000
Water 47.2 360 1000
Soil 48.9 720 1000
Sediment 0.0867 3.24e+003 0
Persistence Time: 331 hr