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CAS Number: 102322-83-8
SMILES : CCC(C)C(=O)C=CC
CHEM : (E)-5-methylhept-2-en-4-one
MOL FOR: C8 H14 O1
MOL WT : 126.20
------------------------------ 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) = 2.22
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 157.22 (Adapted Stein & Brown method)
Melting Pt (deg C): -42.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.72 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 497 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1208
log Kow used: 2.22 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 503.57 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 : 9.58E-005 atm-m3/mole (9.71E+000 Pa-m3/mole)
Group Method: 5.87E-005 atm-m3/mole (5.95E+000 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: 5.114E-004 atm-m3/mole (5.181E+001 Pa-m3/mole)
VP: 3.72 mm Hg (source: MPBPVP)
WS: 1.21E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.22 (KowWin est)
Log Kaw used: -2.407 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.627
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6943
Biowin2 (Non-Linear Model) : 0.6821
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8978 (weeks )
Biowin4 (Primary Survey Model) : 3.6434 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4668
Biowin6 (MITI Non-Linear Model): 0.5401
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0814
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): 455 Pa (3.41 mm Hg)
Log Koa (Koawin est ): 4.627
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.6E-009
Octanol/air (Koa) model: 1.04E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.38E-007
Mackay model : 5.28E-007
Octanol/air (Koa) model: 8.32E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 57.0259 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 63.8659 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.251 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 2.010 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
3.83E-007 (Junge-Pankow, Mackay avg)
8.32E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 46.77 L/kg (MCI method)
Log Koc: 1.670 (MCI method)
Koc : 223.2 L/kg (Kow method)
Log Koc: 2.349 (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 = 1.132 (BCF = 13.56 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5923 days (HL = 0.2557 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.176 (BCF = 14.99)
Log BAF Arnot-Gobas method (upper trophic) = 1.176 (BAF = 14.99)
log Kow used: 2.22 (estimated)
Volatilization from Water:
Henry LC: 5.87E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 12.35 hours
Half-Life from Model Lake : 228.9 hours (9.539 days)
Removal In Wastewater Treatment:
Total removal: 5.46 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.35 percent
Total to Air: 3.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.676 4.12 1000
Water 30.6 360 1000
Soil 68.6 720 1000
Sediment 0.115 3.24e+003 0
Persistence Time: 362 hr