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CAS Num: 000503-93-5
SMILES : O=C1C(C)=CC=CC(C)(C)C1
CHEM : 2,4-CYCLOHEPTADIEN-1-ONE, 2,6,6-TRIMETHYL-
MOL FOR: C10 H14 O1
MOL WT : 150.22
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 2.89
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 225.03 (Adapted Stein & Brown method)
Melting Pt (deg C): 28.53 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.135 (Modified Grain method)
VP (Pa, 25 deg C) : 18 (Modified Grain method)
Subcooled liquid VP: 0.145 mm Hg (25 deg C, Mod-Grain method)
: 19.3 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 255.6
log Kow used: 2.89 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 160.65 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 : 6.30E-005 atm-m3/mole (6.38E+000 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: 1.044E-004 atm-m3/mole (1.058E+001 Pa-m3/mole)
VP: 0.135 mm Hg (source: MPBPVP)
WS: 256 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.89 (KowWin est)
Log Kaw used: -2.589 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.479
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4989
Biowin2 (Non-Linear Model) : 0.2141
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6326 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4553 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4901
Biowin6 (MITI Non-Linear Model): 0.4506
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4693
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): 19.3 Pa (0.145 mm Hg)
Log Koa (Koawin est ): 5.479
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.55E-007
Octanol/air (Koa) model: 7.4E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.6E-006
Mackay model : 1.24E-005
Octanol/air (Koa) model: 5.92E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 172.3322 E-12 cm3/molecule-sec
Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.745 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 5.265000 E-17 cm3/molecule-sec
Half-Life = 0.218 Days (at 7E11 mol/cm3)
Half-Life = 5.224 Hrs
Fraction sorbed to airborne particulates (phi):
9.01E-006 (Junge-Pankow, Mackay avg)
5.92E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 121.2 L/kg (MCI method)
Log Koc: 2.083 (MCI method)
Koc : 523.9 L/kg (Kow method)
Log Koc: 2.719 (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 = 1.576 (BCF = 37.71 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3832 days (HL = 0.4138 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.744 (BCF = 55.44)
Log BAF Arnot-Gobas method (upper trophic) = 1.744 (BAF = 55.44)
log Kow used: 2.89 (estimated)
Volatilization from Water:
Henry LC: 6.3E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 12.64 hours
Half-Life from Model Lake : 240.7 hours (10.03 days)
Removal In Wastewater Treatment:
Total removal: 7.89 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.65 percent
Total to Air: 3.13 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.102 1.16 1000
Water 21.8 900 1000
Soil 78 1.8e+003 1000
Sediment 0.169 8.1e+003 0
Persistence Time: 766 hr