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CAS Num: 020664-46-4

SMILES : O=CC=CCCCCC

CHEM : 2-Octenal, (Z)-

MOL FOR: C8 H14 O1

MOL WT : 126.20

------------------------------ 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) = 2.57

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

Boiling Pt (deg C): 182.37 (Adapted Stein & Brown method)

Melting Pt (deg C): -31.75 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.86 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 115 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 612.7

log Kow used: 2.57 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1811.4 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 : 1.74E-004 atm-m3/mole (1.76E+001 Pa-m3/mole)

Group Method: 9.09E-005 atm-m3/mole (9.21E+000 Pa-m3/mole)

Exper Database: 7.34E-05 atm-m3/mole (7.44E+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: 2.331E-004 atm-m3/mole (2.362E+001 Pa-m3/mole)

VP: 0.86 mm Hg (source: MPBPVP)

WS: 613 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.57 (KowWin est)

Log Kaw used: -2.523 (exp database)

Log Koa (KOAWIN v1.10 estimate): 5.093

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0805

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2409 (weeks )

Biowin4 (Primary Survey Model) : 4.1314 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9585

Biowin6 (MITI Non-Linear Model): 0.9683

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5183

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): 104 Pa (0.782 mm Hg)

Log Koa (Koawin est ): 5.093

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

Mackay model : 2.88E-008

Octanol/air (Koa) model: 3.04E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.04E-006

Mackay model : 2.3E-006

Octanol/air (Koa) model: 2.43E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 41.3450 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 43.9290 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 3.104 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 2.922 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.091000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 0.182000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 12.593 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 6.297 Days (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

1.67E-006 (Junge-Pankow, Mackay avg)

2.43E-006 (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 : 131 L/kg (Kow method)

Log Koc: 2.117 (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 = 1.360 (BCF = 22.9 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2520 days (HL = 0.5598 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.524 (BCF = 33.41)

Log BAF Arnot-Gobas method (upper trophic) = 1.524 (BAF = 33.41)

log Kow used: 2.57 (estimated)

Volatilization from Water:

Henry LC: 7.34E-005 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 10.11 hours

Half-Life from Model Lake : 204.5 hours (8.519 days)

Removal In Wastewater Treatment:

Total removal: 6.88 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 3.13 percent

Total to Air: 3.65 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.26 6.08 1000

Water 36.6 360 1000

Soil 62.1 720 1000

Sediment 0.0973 3.24e+003 0

Persistence Time: 310 hr

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