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CAS Number: 63429-28-7
SMILES : CCC(=O)C=CC1=C(CCCC1(C)C)C
CHEM : (E)-1-(2,6,6-trimethyl-1-cyclohexenyl)pent-1-en-3-one
MOL FOR: C14 H22 O1
MOL WT : 206.33
------------------------------ 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) = 4.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 279.29 (Adapted Stein & Brown method)
Melting Pt (deg C): 62.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00449 (Modified Grain method)
VP (Pa, 25 deg C) : 0.599 (Modified Grain method)
Subcooled liquid VP: 0.0101 mm Hg (25 deg C, Mod-Grain method)
: 1.35 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.579
log Kow used: 4.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.6643 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 : 2.31E-004 atm-m3/mole (2.34E+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: 4.727E-004 atm-m3/mole (4.789E+001 Pa-m3/mole)
VP: 0.00449 mm Hg (source: MPBPVP)
WS: 2.58 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.91 (KowWin est)
Log Kaw used: -2.025 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.935
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4722
Biowin2 (Non-Linear Model) : 0.1094
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5086 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3744 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4063
Biowin6 (MITI Non-Linear Model): 0.2840
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6894
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): 1.35 Pa (0.0101 mm Hg)
Log Koa (Koawin est ): 6.935
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.23E-006
Octanol/air (Koa) model: 2.11E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.05E-005
Mackay model : 0.000178
Octanol/air (Koa) model: 0.000169
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 239.6764 E-12 cm3/molecule-sec
Half-Life = 0.045 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.536 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec
Half-Life = 0.033 Days (at 7E11 mol/cm3)
Half-Life = 48.221 Min
Fraction sorbed to airborne particulates (phi):
0.000129 (Junge-Pankow, Mackay avg)
0.000169 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1272 L/kg (MCI method)
Log Koc: 3.104 (MCI method)
Koc : 6864 L/kg (Kow method)
Log Koc: 3.837 (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 = 2.910 (BCF = 812.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4569 days (HL = 2.863 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.010 (BCF = 1023)
Log BAF Arnot-Gobas method (upper trophic) = 3.024 (BAF = 1057)
log Kow used: 4.91 (estimated)
Volatilization from Water:
Henry LC: 0.000231 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.106 hours
Half-Life from Model Lake : 176.2 hours (7.34 days)
Removal In Wastewater Treatment:
Total removal: 75.64 percent
Total biodegradation: 0.64 percent
Total sludge adsorption: 72.82 percent
Total to Air: 2.19 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.036 0.459 1000
Water 12.6 900 1000
Soil 86.5 1.8e+003 1000
Sediment 0.889 8.1e+003 0
Persistence Time: 906 hr