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CAS Number: 134332-15-3
SMILES : CCCC(C(CC)O)C(=O)C
CHEM : 4-hydroxy-3-propylhexan-2-one
MOL FOR: C9 H18 O2
MOL WT : 158.24
------------------------------ 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) = 1.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 228.07 (Adapted Stein & Brown method)
Melting Pt (deg C): 9.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0131 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 1.75 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.595e+004
log Kow used: 1.10 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 29822 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 : 9.92E-009 atm-m3/mole (1.01E-003 Pa-m3/mole)
Group Method: 9.30E-009 atm-m3/mole (9.42E-004 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: 1.051E-007 atm-m3/mole (1.065E-002 Pa-m3/mole)
VP: 0.0131 mm Hg (source: MPBPVP)
WS: 2.6E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.10 (KowWin est)
Log Kaw used: -6.392 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.492
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8378
Biowin2 (Non-Linear Model) : 0.8063
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9870 (weeks )
Biowin4 (Primary Survey Model) : 3.7267 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5684
Biowin6 (MITI Non-Linear Model): 0.7195
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0845
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): 1.63 Pa (0.0122 mm Hg)
Log Koa (Koawin est ): 7.492
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.84E-006
Octanol/air (Koa) model: 7.62E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.66E-005
Mackay model : 0.000148
Octanol/air (Koa) model: 0.000609
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 42.1275 E-12 cm3/molecule-sec
Half-Life = 0.254 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.047 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000107 (Junge-Pankow, Mackay avg)
0.000609 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 20.78 L/kg (Kow method)
Log Koc: 1.318 (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 = 0.393 (BCF = 2.47 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4210 days (HL = 0.03793 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.222 (BCF = 1.666)
Log BAF Arnot-Gobas method (upper trophic) = 0.222 (BAF = 1.666)
log Kow used: 1.10 (estimated)
Volatilization from Water:
Henry LC: 9.3E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 7.919E+004 hours (3300 days)
Half-Life from Model Lake : 8.64E+005 hours (3.6E+004 days)
Removal In Wastewater Treatment:
Total removal: 1.90 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 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 0.155 6.09 1000
Water 32.5 360 1000
Soil 67.3 720 1000
Sediment 0.0731 3.24e+003 0
Persistence Time: 559 hr