SMILES : O=CC(=CCC(=C(CCC1)C)C1(C)C)C
CHEM : 2-Butenal, 2-methyl-4-(2,6,6-trimethyl-1-cyclohexen-1-yl)-
CAS NUM: 003155-71-3
MOL FOR: C14 H22 O1
MOL WT : 206.33
------------------------------ 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) = 5.24
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 284.16 (Adapted Stein & Brown method)
Melting Pt (deg C): 53.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00247 (Modified Grain method)
Subcooled liquid VP: 0.00451 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): 1.354
log Kow used: 5.24 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 66.024 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.08E-004 atm-m3/mole
Group Method: Incomplete
Henrys LC [VP/WSol estimate using EPI values]: 4.953E-004 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.24 (KowWin est)
Log Kaw used: -1.605 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.845
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7500
Biowin2 (Non-Linear Model) : 0.9961
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5534 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5933 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6937
Biowin6 (MITI Non-Linear Model): 0.7225
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1014
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): 0.601 Pa (0.00451 mm Hg)
Log Koa (Koawin est ): 6.845
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.99E-006
Octanol/air (Koa) model: 1.72E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00018
Mackay model : 0.000399
Octanol/air (Koa) model: 0.000137
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 161.9395 E-12 cm3/molecule-sec
Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.793 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 49.242371 E-17 cm3/molecule-sec
Half-Life = 0.023 Days (at 7E11 mol/cm3)
Half-Life = 33.513 Min
Fraction sorbed to airborne particulates (phi): 0.00029 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1348
Log Koc: 3.130
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 = 3.337 (BCF = 2171)
log Kow used: 5.24 (estimated)
Volatilization from Water:
Henry LC: 0.000608 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.272 hours
Half-Life from Model Lake : 151.5 hours (6.313 days)
Removal In Wastewater Treatment:
Total removal: 84.85 percent
Total biodegradation: 0.69 percent
Total sludge adsorption: 81.53 percent
Total to Air: 2.64 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0219 0.413 1000
Water 6.87 900 1000
Soil 66.9 1.8e+003 1000
Sediment 26.2 8.1e+003 0
Persistence Time: 1.29e+003 hr