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CAS Number: 68419-46-5
SMILES : CC(CC(=O)C=CC(C)C)C
CHEM : 5-Octen-4-one, 2,7-dimethyl-
MOL FOR: C10 H18 O1
MOL WT : 154.25
------------------------------ 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) = 3.13
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 186.75 (Adapted Stein & Brown method)
Melting Pt (deg C): -30.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.966 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 129 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 154.5
log Kow used: 3.13 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 86.986 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 : 1.69E-004 atm-m3/mole (1.71E+001 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: 1.269E-003 atm-m3/mole (1.286E+002 Pa-m3/mole)
VP: 0.966 mm Hg (source: MPBPVP)
WS: 155 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.13 (KowWin est)
Log Kaw used: -2.161 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.291
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6809
Biowin2 (Non-Linear Model) : 0.5903
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8358 (weeks )
Biowin4 (Primary Survey Model) : 3.6030 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3331
Biowin6 (MITI Non-Linear Model): 0.3253
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3269
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): 118 Pa (0.883 mm Hg)
Log Koa (Koawin est ): 5.291
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.55E-008
Octanol/air (Koa) model: 4.8E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.2E-007
Mackay model : 2.04E-006
Octanol/air (Koa) model: 3.84E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 61.7967 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 68.6367 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.077 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.870 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):
1.48E-006 (Junge-Pankow, Mackay avg)
3.84E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 122.3 L/kg (MCI method)
Log Koc: 2.088 (MCI method)
Koc : 711.2 L/kg (Kow method)
Log Koc: 2.852 (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 = 1.732 (BCF = 53.92 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3311 days (HL = 0.4666 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.913 (BCF = 81.83)
Log BAF Arnot-Gobas method (upper trophic) = 1.913 (BAF = 81.83)
log Kow used: 3.13 (estimated)
Volatilization from Water:
Henry LC: 0.000169 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.57 hours
Half-Life from Model Lake : 164.9 hours (6.871 days)
Removal In Wastewater Treatment:
Total removal: 13.91 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.55 percent
Total to Air: 7.24 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.712 3.83 1000
Water 25.2 360 1000
Soil 73.9 720 1000
Sediment 0.169 3.24e+003 0
Persistence Time: 356 hr