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CAS Num: 000127-41-3
SMILES : O=C(C=CC(C(=CCC1)C)C1(C)C)C
CHEM : 3-Buten-2-one, 4-(2,6,6-trimethyl-2-cyclohexen-1-yl)-, (E)-
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) = 4.29
Log Kow (Exper. database match) = 3.85
Exper. Ref: GRIFFIN,S ET AL. (1999)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 259.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 43.06 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0272 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.62 (Mean VP of Antoine & Grain methods)
MP (exp database): < 25 deg C
BP (exp database): 131 @ 13 mm Hg deg C
VP (exp database): 1.73E-02 mm Hg (2.31E+000 Pa) at 25 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 24.67
log Kow used: 3.85 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 106 mg/L (25 deg C)
Exper. Ref: ETZWEILER,F ET AL. (1995)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13.568 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 : 1.81E-004 atm-m3/mole (1.83E+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: 2.790E-004 atm-m3/mole (2.827E+001 Pa-m3/mole)
VP: 0.0272 mm Hg (source: MPBPVP)
WS: 24.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.85 (exp database)
Log Kaw used: -2.131 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.981
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) : 0.3975
Biowin6 (MITI Non-Linear Model): 0.2164
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6295
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): 2.31 Pa (0.0173 mm Hg)
Log Koa (Koawin est ): 5.981
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.3E-006
Octanol/air (Koa) model: 2.35E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.7E-005
Mackay model : 0.000104
Octanol/air (Koa) model: 1.88E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 143.1806 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 150.0206 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.896 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.856 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.535625 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 46.071251 E-17 cm3/molecule-sec [Trans-]
Half-Life = 0.618 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.597 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
7.55E-005 (Junge-Pankow, Mackay avg)
1.88E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 666.7 L/kg (MCI method)
Log Koc: 2.824 (MCI method)
Koc : 1779 L/kg (Kow method)
Log Koc: 3.250 (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 = 2.207 (BCF = 161.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1566 days (HL = 1.434 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.523 (BCF = 333.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.523 (BAF = 333.6)
log Kow used: 3.85 (expkow database)
Volatilization from Water:
Henry LC: 0.000181 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.901 hours
Half-Life from Model Lake : 180.6 hours (7.527 days)
Removal In Wastewater Treatment:
Total removal: 29.15 percent
Total biodegradation: 0.25 percent
Total sludge adsorption: 22.67 percent
Total to Air: 6.22 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0377 0.459 1000
Water 14 900 1000
Soil 85.5 1.8e+003 1000
Sediment 0.515 8.1e+003 0
Persistence Time: 869 hr