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CAS Num: 093941-67-4

SMILES : CC(C)C1CC=C(CC(=O))C=C1

CHEM : Cyclohexadieneacetaldehyde, 4-(1-methylethyl)-

MOL FOR: C11 H16 O1

MOL WT : 164.25

------------------------------ 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) = 3.62

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

Boiling Pt (deg C): 235.16 (Adapted Stein & Brown method)

Melting Pt (deg C): 6.32 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0597 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 7.96 (Mean VP of Antoine & Grain methods)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 52.92

log Kow used: 3.62 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 350.88 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 : 2.85E-004 atm-m3/mole (2.89E+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: 2.438E-004 atm-m3/mole (2.470E+001 Pa-m3/mole)

VP: 0.0597 mm Hg (source: MPBPVP)

WS: 52.9 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 3.62 (KowWin est)

Log Kaw used: -1.934 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.554

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9540

Biowin2 (Non-Linear Model) : 0.9996

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8585 (weeks )

Biowin4 (Primary Survey Model) : 3.8074 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6852

Biowin6 (MITI Non-Linear Model): 0.7482

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3585

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 7.57 Pa (0.0568 mm Hg)

Log Koa (Koawin est ): 5.554

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 3.96E-007

Octanol/air (Koa) model: 8.79E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.43E-005

Mackay model : 3.17E-005

Octanol/air (Koa) model: 7.03E-006

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 218.2650 E-12 cm3/molecule-sec

Half-Life = 0.049 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.588 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 100.000000 E-17 cm3/molecule-sec

Half-Life = 0.011 Days (at 7E11 mol/cm3)

Half-Life = 16.502 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

2.3E-005 (Junge-Pankow, Mackay avg)

7.03E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 96.72 L/kg (MCI method)

Log Koc: 1.986 (MCI method)

Koc : 499.1 L/kg (Kow method)

Log Koc: 2.698 (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 = 2.056 (BCF = 113.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1296 days (HL = 1.348 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.394 (BCF = 247.9)

Log BAF Arnot-Gobas method (upper trophic) = 2.395 (BAF = 248)

log Kow used: 3.62 (estimated)

Volatilization from Water:

Henry LC: 0.000285 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.941 hours

Half-Life from Model Lake : 150.5 hours (6.269 days)

Removal In Wastewater Treatment:

Total removal: 25.19 percent

Total biodegradation: 0.19 percent

Total sludge adsorption: 15.03 percent

Total to Air: 9.96 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0578 0.223 1000

Water 27.4 360 1000

Soil 72.4 720 1000

Sediment 0.157 3.24e+003 0

Persistence Time: 303 hr

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