SMILES : O=C(C(=C(C=CC1)C)C1(C)C)C=CC
CHEM : 2-Buten-1-one, 1-(2,6,6-trimethyl-1,3-cyclohexadien-1-yl)-
CAS NUM: 023696-85-7
MOL FOR: C13 H18 O1
MOL WT : 190.29
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 4.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 265.13 (Adapted Stein & Brown method)
Melting Pt (deg C): 53.47 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0112 (Modified Grain method)
Subcooled liquid VP: 0.0205 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 12.48
log Kow used: 4.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 18.117 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 8.15E-005 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 2.247E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.21 (KowWin est)
Log Kaw used: -2.477 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.687
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4799
Biowin2 (Non-Linear Model) : 0.1336
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5441 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3975 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3775
Biowin6 (MITI Non-Linear Model): 0.2130
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6224
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): 2.73 Pa (0.0205 mm Hg)
Log Koa (Koawin est ): 6.687
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.1E-006
Octanol/air (Koa) model: 1.19E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.96E-005
Mackay model : 8.78E-005
Octanol/air (Koa) model: 9.55E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 112.4954 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 115.1554 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.141 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.115 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 34.791248 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 35.360001 E-17 cm3/molecule-sec [Trans-]
Half-Life = 0.791 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.778 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi): 6.37E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 668.6
Log Koc: 2.825
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 2.541 (BCF = 347.2)
log Kow used: 4.21 (estimated)
Volatilization from Water:
Henry LC: 8.15E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 18.9 hours
Half-Life from Model Lake : 239.1 hours (9.964 days)
Removal In Wastewater Treatment:
Total removal: 42.29 percent
Total biodegradation: 0.39 percent
Total sludge adsorption: 39.51 percent
Total to Air: 2.38 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0337 0.587 1000
Water 13.2 900 1000
Soil 81.7 1.8e+003 1000
Sediment 5.06 8.1e+003 0
Persistence Time: 1.05e+003 hr