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CAS Num: 023726-92-3
SMILES : O=C(C(=C(CCC1)C)C1(C)C)C=CC
CHEM : 2-Buten-1-one, 1-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (Z)-
MOL FOR: C13 H20 O1
MOL WT : 192.30
------------------------------ 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) = 4.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 262.93 (Adapted Stein & Brown method)
Melting Pt (deg C): 52.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0128 (Modified Grain method)
VP (Pa, 25 deg C) : 1.7 (Modified Grain method)
Subcooled liquid VP: 0.0229 mm Hg (25 deg C, Mod-Grain method)
: 3.05 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 7.986
log Kow used: 4.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 21.389 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 : 1.14E-004 atm-m3/mole (1.15E+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: 4.056E-004 atm-m3/mole (4.109E+001 Pa-m3/mole)
VP: 0.0128 mm Hg (source: MPBPVP)
WS: 7.99 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.42 (KowWin est)
Log Kaw used: -2.332 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.752
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4789
Biowin2 (Non-Linear Model) : 0.1303
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5396 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3946 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3986
Biowin6 (MITI Non-Linear Model): 0.2791
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7154
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): 3.05 Pa (0.0229 mm Hg)
Log Koa (Koawin est ): 6.752
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.83E-007
Octanol/air (Koa) model: 1.39E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.55E-005
Mackay model : 7.86E-005
Octanol/air (Koa) model: 0.000111
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 62.8215 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 65.4815 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 2.043 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.960 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.962500 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 8.531250 E-17 cm3/molecule-sec [Trans-]
Half-Life = 3.454 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 3.224 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
5.7E-005 (Junge-Pankow, Mackay avg)
0.000111 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 712.1 L/kg (MCI method)
Log Koc: 2.853 (MCI method)
Koc : 3677 L/kg (Kow method)
Log Koc: 3.566 (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 = 2.586 (BCF = 385.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3177 days (HL = 2.078 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.819 (BCF = 658.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.821 (BAF = 662.5)
log Kow used: 4.42 (estimated)
Volatilization from Water:
Henry LC: 0.000114 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.537 hours
Half-Life from Model Lake : 209.4 hours (8.725 days)
Removal In Wastewater Treatment:
Total removal: 53.49 percent
Total biodegradation: 0.48 percent
Total sludge adsorption: 50.47 percent
Total to Air: 2.55 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.133 1.87 1000
Water 14.6 900 1000
Soil 84.7 1.8e+003 1000
Sediment 0.575 8.1e+003 0
Persistence Time: 918 hr