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CAS Number: 113486-29-6
SMILES : CCCCCC(=O)C(C)C(=O)C
CHEM : 3-methylnonane-2,4-dione
MOL FOR: C10 H18 O2
MOL WT : 170.25
------------------------------ 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) = 2.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 230.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 17.56 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.117 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 15.6 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 511.4
log Kow used: 2.43 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 8979.2 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Diketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.37E-007 atm-m3/mole (1.39E-002 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: 5.125E-005 atm-m3/mole (5.193E+000 Pa-m3/mole)
VP: 0.117 mm Hg (source: MPBPVP)
WS: 511 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.43 (KowWin est)
Log Kaw used: -5.252 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.682
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7886
Biowin2 (Non-Linear Model) : 0.8218
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0763 (weeks )
Biowin4 (Primary Survey Model) : 3.8267 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5893
Biowin6 (MITI Non-Linear Model): 0.7219
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5660
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): 14.8 Pa (0.111 mm Hg)
Log Koa (Koawin est ): 7.682
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.03E-007
Octanol/air (Koa) model: 1.18E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 7.32E-006
Mackay model : 1.62E-005
Octanol/air (Koa) model: 0.000943
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.7948 E-12 cm3/molecule-sec
Half-Life = 1.092 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.104 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.18E-005 (Junge-Pankow, Mackay avg)
0.000943 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 18.05 L/kg (MCI method)
Log Koc: 1.257 (MCI method)
Koc : 457.5 L/kg (Kow method)
Log Koc: 2.660 (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 = 1.273 (BCF = 18.76 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9107 days (HL = 0.1228 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.241 (BCF = 17.44)
Log BAF Arnot-Gobas method (upper trophic) = 1.241 (BAF = 17.44)
log Kow used: 2.43 (estimated)
Volatilization from Water:
Henry LC: 1.37E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5578 hours (232.4 days)
Half-Life from Model Lake : 6.095E+004 hours (2540 days)
Removal In Wastewater Treatment:
Total removal: 2.92 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.81 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.28 26.2 1000
Water 32 360 1000
Soil 66.6 720 1000
Sediment 0.0829 3.24e+003 0
Persistence Time: 489 hr