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CAS Number: 3002-23-1
SMILES : O=C(CC(=O)C)CC(C)C
CHEM : 2,4-Heptanedione, 6-methyl-
MOL FOR: C8 H14 O2
MOL WT : 142.20
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 1.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 191.81 (Adapted Stein & Brown method)
Melting Pt (deg C): -5.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.762 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 102 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 4716
log Kow used: 1.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 88936 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Diketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.80E-008 atm-m3/mole (7.90E-003 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: 3.023E-005 atm-m3/mole (3.063E+000 Pa-m3/mole)
VP: 0.762 mm Hg (source: MPBPVP)
WS: 4.72E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.45 (KowWin est)
Log Kaw used: -5.496 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.946
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6935
Biowin2 (Non-Linear Model) : 0.5209
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8400 (weeks )
Biowin4 (Primary Survey Model) : 3.5981 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5740
Biowin6 (MITI Non-Linear Model): 0.7120
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3003
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): 93.1 Pa (0.698 mm Hg)
Log Koa (Koawin est ): 6.946
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.22E-008
Octanol/air (Koa) model: 2.17E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.16E-006
Mackay model : 2.58E-006
Octanol/air (Koa) model: 0.000173
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.3896 E-12 cm3/molecule-sec
Half-Life = 1.139 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 13.670 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.87E-006 (Junge-Pankow, Mackay avg)
0.000173 (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 : 131.3 L/kg (Kow method)
Log Koc: 2.118 (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 v3.01):
Log BCF from regression-based method = 0.625 (BCF = 4.218 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2231 days (HL = 0.05983 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.457 (BCF = 2.865)
Log BAF Arnot-Gobas method (upper trophic) = 0.457 (BAF = 2.865)
log Kow used: 1.45 (estimated)
Volatilization from Water:
Henry LC: 7.8E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8952 hours (373 days)
Half-Life from Model Lake : 9.776E+004 hours (4073 days)
Removal In Wastewater Treatment:
Total removal: 1.96 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.87 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 1.01 27.3 1000
Water 34 360 1000
Soil 64.9 720 1000
Sediment 0.0767 3.24e+003 0
Persistence Time: 506 hr