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CAS Number: 82508-15-4
SMILES : CC=1C=CC(CC=1)C(C)CC(=O)C=C(C)C
CHEM : 2-methyl-6-(4-methylcyclohexa-2,4-dien-1-yl)hept-2-en-4-one
MOL FOR: C15 H22 O1
MOL WT : 218.34
------------------------------ 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) = 5.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 291.50 (Adapted Stein & Brown method)
Melting Pt (deg C): 12.52 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0055 (Modified Grain method)
VP (Pa, 25 deg C) : 0.733 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.4567
log Kow used: 5.72 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.28194 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 : Incomplete
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: 3.460E-003 atm-m3/mole (3.506E+002 Pa-m3/mole)
VP: 0.0055 mm Hg (source: MPBPVP)
WS: 0.457 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6504
Biowin2 (Non-Linear Model) : 0.3671
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6942 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5105 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2439
Biowin6 (MITI Non-Linear Model): 0.0777
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2756
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): 0.733 Pa (0.0055 mm Hg)
Log Koa (): not available
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.09E-006
Octanol/air (Koa) model: not available
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000148
Mackay model : 0.000327
Octanol/air (Koa) model: not available
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 149.6943 E-12 cm3/molecule-sec
Ozone Reaction:
OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec
Half-Life = 0.134 Days (at 7E11 mol/cm3)
Half-Life = 3.224 Hrs
Fraction sorbed to airborne particulates (phi):
0.000237 (Junge-Pankow, Mackay avg)
not available (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1328 L/kg (MCI method)
Log Koc: 3.123 (MCI method)
Koc : 1.926E+004 L/kg (Kow method)
Log Koc: 4.285 (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 = 3.442 (BCF = 2766 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7127 days (HL = 5.161 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.254 (BCF = 1794)
Log BAF Arnot-Gobas method (upper trophic) = 3.466 (BAF = 2923)
log Kow used: 5.72 (estimated)
Volatilization from Water:
Henry LC: 0.00346 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 1.758 hours
Half-Life from Model Lake : 143.1 hours (5.962 days)
Removal In Wastewater Treatment:
Total removal: 91.48 percent
Total biodegradation: 0.70 percent
Total sludge adsorption: 86.34 percent
Total to Air: 4.44 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.226 1.12 1000
Water 16.9 900 1000
Soil 81.6 1.8e+003 1000
Sediment 1.23 8.1e+003 0
Persistence Time: 491 hr