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CAS Num: 056767-18-1

SMILES : O=CC=CCCC=CC

CHEM : 2,6-Octadienal, (E,E)-

MOL FOR: C8 H12 O1

MOL WT : 124.18

------------------------------ 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) = 2.35

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

Boiling Pt (deg C): 188.70 (Adapted Stein & Brown method)

Melting Pt (deg C): -32.44 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.631 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 84.2 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 951.7

log Kow used: 2.35 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3943.2 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 : 1.53E-004 atm-m3/mole (1.55E+001 Pa-m3/mole)

Group Method: 1.99E-005 atm-m3/mole (2.01E+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: 1.083E-004 atm-m3/mole (1.098E+001 Pa-m3/mole)

VP: 0.631 mm Hg (source: MPBPVP)

WS: 952 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.35 (KowWin est)

Log Kaw used: -2.204 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.554

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0815

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2454 (weeks )

Biowin4 (Primary Survey Model) : 4.1343 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8781

Biowin6 (MITI Non-Linear Model): 0.9356

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3192

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): 76.7 Pa (0.575 mm Hg)

Log Koa (Koawin est ): 4.554

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

Mackay model : 3.91E-008

Octanol/air (Koa) model: 8.79E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.41E-006

Mackay model : 3.13E-006

Octanol/air (Koa) model: 7.03E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 94.8876 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 105.0716 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.353 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.222 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.091000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 20.181999 E-17 cm3/molecule-sec [Trans-]

Half-Life = 2.101 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.363 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

2.27E-006 (Junge-Pankow, Mackay avg)

7.03E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 19.78 L/kg (MCI method)

Log Koc: 1.296 (MCI method)

Koc : 99.01 L/kg (Kow method)

Log Koc: 1.996 (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 = 1.218 (BCF = 16.52 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1636 days (HL = 0.6862 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.349 (BCF = 22.33)

Log BAF Arnot-Gobas method (upper trophic) = 1.349 (BAF = 22.33)

log Kow used: 2.35 (estimated)

Volatilization from Water:

Henry LC: 1.99E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 33.92 hours (1.413 days)

Half-Life from Model Lake : 463.5 hours (19.31 days)

Removal In Wastewater Treatment:

Total removal: 3.79 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.61 percent

Total to Air: 1.08 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.184 1.18 1000

Water 36.2 360 1000

Soil 63.5 720 1000

Sediment 0.0964 3.24e+003 0

Persistence Time: 361 hr

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