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CAS Num: 003155-71-3

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)-

MOL FOR: C14 H22 O1

MOL WT : 206.33

------------------------------ 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) = 5.24

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

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)

VP (Pa, 25 deg C) : 0.329 (Modified Grain method)

Subcooled liquid VP: 0.00451 mm Hg (25 deg C, Mod-Grain method)

: 0.601 Pa (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 v1.00):

Class(es) found:

Vinyl/Allyl Aldehydes

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 6.08E-004 atm-m3/mole (6.16E+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: 4.953E-004 atm-m3/mole (5.018E+001 Pa-m3/mole)

VP: 0.00247 mm Hg (source: MPBPVP)

WS: 1.35 mg/L (source: WSKOWWIN)

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-Pankow, Mackay avg)

0.000137 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 425.4 L/kg (MCI method)

Log Koc: 2.629 (MCI method)

Koc : 3928 L/kg (Kow method)

Log Koc: 3.594 (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 = 3.126 (BCF = 1336 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.8853 days (HL = 7.679 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.395 (BCF = 2481)

Log BAF Arnot-Gobas method (upper trophic) = 3.549 (BAF = 3536)

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: 2.849 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 0.0607 0.413 1000

Water 15.9 900 1000

Soil 83.7 1.8e+003 1000

Sediment 0.372 8.1e+003 0

Persistence Time: 614 hr

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