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CAS Num: 004984-85-4
SMILES : OC(CC)C(=O)CC
CHEM :
MOL FOR: C6 H12 O2
MOL WT : 116.16
------------------------------ 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) = 0.62
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 180.90 (Adapted Stein & Brown method)
Melting Pt (deg C): -14.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.23 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 30.6 (Mean VP of Antoine & Grain methods)
BP (exp database): 64 @ 15 mm Hg deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 9.95e+004
log Kow used: 0.62 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 27048 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 : 1.81E-005 atm-m3/mole (1.83E+000 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.533E-007 atm-m3/mole (3.580E-002 Pa-m3/mole)
VP: 0.23 mm Hg (source: MPBPVP)
WS: 9.95E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.62 (KowWin est)
Log Kaw used: -3.131 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.751
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8578
Biowin2 (Non-Linear Model) : 0.8833
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0800 (weeks )
Biowin4 (Primary Survey Model) : 3.7874 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6944
Biowin6 (MITI Non-Linear Model): 0.8591
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3039
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): 27.2 Pa (0.204 mm Hg)
Log Koa (Koawin est ): 3.751
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.1E-007
Octanol/air (Koa) model: 1.38E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.98E-006
Mackay model : 8.82E-006
Octanol/air (Koa) model: 1.11E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 11.4446 E-12 cm3/molecule-sec
Half-Life = 0.935 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 11.215 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.4E-006 (Junge-Pankow, Mackay avg)
1.11E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.234 L/kg (MCI method)
Log Koc: 0.091 (MCI method)
Koc : 11.28 L/kg (Kow method)
Log Koc: 1.052 (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) = -1.5393 days (HL = 0.02888 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.052 (BCF = 1.126)
Log BAF Arnot-Gobas method (upper trophic) = 0.052 (BAF = 1.126)
log Kow used: 0.62 (estimated)
Volatilization from Water:
Henry LC: 1.81E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 35.96 hours (1.498 days)
Half-Life from Model Lake : 482.7 hours (20.11 days)
Removal In Wastewater Treatment:
Total removal: 2.84 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 1.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.58 17 1000
Water 46.8 360 1000
Soil 50.5 720 1000
Sediment 0.0881 3.24e+003 0
Persistence Time: 316 hr