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CAS Number: 39900-18-0
SMILES : O=C(C=CC)C(C(CCC1)(C)C)C1C
CHEM : 2-Buten-1-one, 1-(2,2,6-trimethylcyclohexyl)-
MOL FOR: C13 H22 O1
MOL WT : 194.32
------------------------------ 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) = 4.38
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 253.73 (Adapted Stein & Brown method)
Melting Pt (deg C): 32.63 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0307 (Modified Grain method)
VP (Pa, 25 deg C) : 4.1 (Modified Grain method)
Subcooled liquid VP: 0.036 mm Hg (25 deg C, Mod-Grain method)
: 4.79 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8.514
log Kow used: 4.38 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 10.16 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 : 1.74E-004 atm-m3/mole (1.76E+001 Pa-m3/mole)
Group Method: 5.48E-005 atm-m3/mole (5.55E+000 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 9.220E-004 atm-m3/mole (9.342E+001 Pa-m3/mole)
VP: 0.0307 mm Hg (source: MPBPVP)
WS: 8.51 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.38 (KowWin est)
Log Kaw used: -2.148 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.528
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4779
Biowin2 (Non-Linear Model) : 0.1271
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5351 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3917 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4175
Biowin6 (MITI Non-Linear Model): 0.2199
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6365
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): 4.8 Pa (0.036 mm Hg)
Log Koa (Koawin est ): 6.528
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.25E-007
Octanol/air (Koa) model: 8.28E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.26E-005
Mackay model : 5E-005
Octanol/air (Koa) model: 6.62E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 67.1444 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 73.9844 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.912 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.735 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
3.63E-005 (Junge-Pankow, Mackay avg)
6.62E-005 (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 : 3495 L/kg (Kow method)
Log Koc: 3.543 (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 = 2.556 (BCF = 360 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3241 days (HL = 2.109 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.813 (BCF = 649.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.815 (BAF = 653.1)
log Kow used: 4.38 (estimated)
Volatilization from Water:
Henry LC: 5.48E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 16.32 hours
Half-Life from Model Lake : 294.9 hours (12.29 days)
Removal In Wastewater Treatment:
Total removal: 50.56 percent
Total biodegradation: 0.47 percent
Total sludge adsorption: 48.71 percent
Total to Air: 1.38 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.209 3.54 1000
Water 16 900 1000
Soil 83.1 1.8e+003 1000
Sediment 0.63 8.1e+003 0
Persistence Time: 966 hr