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CAS Number:
SMILES : CC(=CC(=O)C=C(C)C=C)C
CHEM : (5E)-2,6-dimethylocta-2,5,7-trien-4-one
MOL FOR: C10 H14 O1
MOL WT : 150.22
------------------------------ 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) = 3.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 204.70 (Adapted Stein & Brown method)
Melting Pt (deg C): -27.37 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.414 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 55.1 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 192.9
log Kow used: 3.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 186.46 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.70E-005 atm-m3/mole (6.79E+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: 4.242E-004 atm-m3/mole (4.298E+001 Pa-m3/mole)
VP: 0.414 mm Hg (source: MPBPVP)
WS: 193 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.04 (KowWin est)
Log Kaw used: -2.562 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.602
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6829
Biowin2 (Non-Linear Model) : 0.6041
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8447 (weeks )
Biowin4 (Primary Survey Model) : 3.6088 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4151
Biowin6 (MITI Non-Linear Model): 0.3150
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1621
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 50.8 Pa (0.381 mm Hg)
Log Koa (Koawin est ): 5.602
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.91E-008
Octanol/air (Koa) model: 9.82E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.13E-006
Mackay model : 4.72E-006
Octanol/air (Koa) model: 7.85E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 80.5230 E-12 cm3/molecule-sec
Half-Life = 0.133 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.594 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 12.658750 E-17 cm3/molecule-sec
Half-Life = 0.091 Days (at 7E11 mol/cm3)
Half-Life = 2.173 Hrs
Fraction sorbed to airborne particulates (phi):
3.43E-006 (Junge-Pankow, Mackay avg)
7.85E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 128 L/kg (MCI method)
Log Koc: 2.107 (MCI method)
Koc : 634.2 L/kg (Kow method)
Log Koc: 2.802 (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 = 1.671 (BCF = 46.88 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0607 days (HL = 1.15 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.970 (BCF = 93.22)
Log BAF Arnot-Gobas method (upper trophic) = 1.970 (BAF = 93.23)
log Kow used: 3.04 (estimated)
Volatilization from Water:
Henry LC: 6.7E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 11.96 hours
Half-Life from Model Lake : 233.3 hours (9.719 days)
Removal In Wastewater Treatment:
Total removal: 9.19 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.80 percent
Total to Air: 3.26 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.191 1.29 1000
Water 25.8 360 1000
Soil 73.9 720 1000
Sediment 0.178 3.24e+003 0
Persistence Time: 398 hr