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CAS Number: 539-80-0
SMILES : O=C1C=CC=CC=C1
CHEM : 2,4,6-CYCLOHEPTATRIEN-1-ONE
MOL FOR: C7 H6 O1
MOL WT : 106.13
------------------------------ EPI SUMMARY (v4.11) --------------------------
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 v1.68 estimate) = 1.26
Log Kow (Exper. database match) = 0.26
Exper. Ref: BIOBYTE (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 186.45 (Adapted Stein & Brown method)
Melting Pt (deg C): -15.35 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.98 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 131 (Mean VP of Antoine & Grain methods)
MP (exp database): -7 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.717e+004
log Kow used: 0.26 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1576.8 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.71E-006 atm-m3/mole (8.82E-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: 2.037E-006 atm-m3/mole (2.064E-001 Pa-m3/mole)
VP: 0.98 mm Hg (source: MPBPVP)
WS: 6.72E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.26 (exp database)
Log Kaw used: -3.448 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.708
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7039
Biowin2 (Non-Linear Model) : 0.7405
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9422 (weeks )
Biowin4 (Primary Survey Model) : 3.6724 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5513
Biowin6 (MITI Non-Linear Model): 0.6146
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0031
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 119 Pa (0.895 mm Hg)
Log Koa (Koawin est ): 3.708
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.51E-008
Octanol/air (Koa) model: 1.25E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.08E-007
Mackay model : 2.01E-006
Octanol/air (Koa) model: 1E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 51.8330 E-12 cm3/molecule-sec
Half-Life = 0.206 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.476 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.985000 E-17 cm3/molecule-sec
Half-Life = 1.163 Days (at 7E11 mol/cm3)
Half-Life = 27.923 Hrs
Fraction sorbed to airborne particulates (phi):
1.46E-006 (Junge-Pankow, Mackay avg)
1E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 31.67 L/kg (MCI method)
Log Koc: 1.501 (MCI method)
Koc : 18.39 L/kg (Kow method)
Log Koc: 1.265 (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 v3.01):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3163 days (HL = 0.04827 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.009 (BCF = 1.02)
Log BAF Arnot-Gobas method (upper trophic) = 0.009 (BAF = 1.02)
log Kow used: 0.26 (expkow database)
Volatilization from Water:
Henry LC: 8.71E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 70.3 hours (2.929 days)
Half-Life from Model Lake : 853.3 hours (35.55 days)
Removal In Wastewater Treatment:
Total removal: 2.33 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 percent
Total to Air: 0.49 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.527 4.21 1000
Water 33.3 360 1000
Soil 66.1 720 1000
Sediment 0.105 3.24e+003 0
Persistence Time: 395 hr