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CAS Number: 246511-74-0
SMILES : CC(C)CC(=O)C(C)O
CHEM : 2-hydroxy-5-methylhexan-3-one
MOL FOR: C7 H14 O2
MOL WT : 130.19
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 189.07 (Adapted Stein & Brown method)
Melting Pt (deg C): -13.51 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.142 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 18.9 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.878e+004
log Kow used: 1.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 14753 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 : 2.40E-005 atm-m3/mole (2.43E+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: 6.273E-007 atm-m3/mole (6.356E-002 Pa-m3/mole)
VP: 0.142 mm Hg (source: MPBPVP)
WS: 3.88E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.04 (KowWin est)
Log Kaw used: -3.008 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.048
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8511
Biowin2 (Non-Linear Model) : 0.8611
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0490 (weeks )
Biowin4 (Primary Survey Model) : 3.7671 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5530
Biowin6 (MITI Non-Linear Model): 0.7095
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0325
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): 16.9 Pa (0.127 mm Hg)
Log Koa (Koawin est ): 4.048
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.77E-007
Octanol/air (Koa) model: 2.74E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.4E-006
Mackay model : 1.42E-005
Octanol/air (Koa) model: 2.19E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.5251 E-12 cm3/molecule-sec
Half-Life = 0.736 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.837 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.03E-005 (Junge-Pankow, Mackay avg)
2.19E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.808 L/kg (MCI method)
Log Koc: 0.257 (MCI method)
Koc : 19.25 L/kg (Kow method)
Log Koc: 1.285 (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 = 0.350 (BCF = 2.24 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4173 days (HL = 0.03826 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.195 (BCF = 1.566)
Log BAF Arnot-Gobas method (upper trophic) = 0.195 (BAF = 1.566)
log Kow used: 1.04 (estimated)
Volatilization from Water:
Henry LC: 2.4E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 29 hours (1.208 days)
Half-Life from Model Lake : 412 hours (17.17 days)
Removal In Wastewater Treatment:
Total removal: 3.18 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.78 percent
Total to Air: 1.31 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.8 17.7 1000
Water 46.3 360 1000
Soil 50.8 720 1000
Sediment 0.0882 3.24e+003 0
Persistence Time: 310 hr