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CAS Number: 7492-44-6

SMILES : O=CC(=Cc(cccc1)c1)CCCC

CHEM : Hexanal, 2-(phenylmethylene)-

MOL FOR: C13 H16 O1

MOL WT : 188.27

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 3.84

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

Boiling Pt (deg C): 289.96 (Adapted Stein & Brown method)

Melting Pt (deg C): 23.28 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00332 (Modified Grain method)

VP (Pa, 25 deg C) : 0.443 (Modified Grain method)

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

Water Solubility at 25 deg C (mg/L): 26.42

log Kow used: 3.84 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 56.167 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 : 5.87E-006 atm-m3/mole (5.95E-001 Pa-m3/mole)

Group Method: 7.22E-006 atm-m3/mole (7.31E-001 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: 3.113E-005 atm-m3/mole (3.154E+000 Pa-m3/mole)

VP: 0.00332 mm Hg (source: MPBPVP)

WS: 26.4 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.84 (KowWin est)

Log Kaw used: -3.620 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.460

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1791

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1258 (weeks )

Biowin4 (Primary Survey Model) : 4.0467 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7594

Biowin6 (MITI Non-Linear Model): 0.8546

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3068

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): 0.443 Pa (0.00332 mm Hg)

Log Koa (Koawin est ): 7.460

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

Mackay model : 6.78E-006

Octanol/air (Koa) model: 7.08E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000245

Mackay model : 0.000542

Octanol/air (Koa) model: 0.000566

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 52.1351 E-12 cm3/molecule-sec

Half-Life = 0.205 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.462 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 2.184000 E-17 cm3/molecule-sec

Half-Life = 0.525 Days (at 7E11 mol/cm3)

Half-Life = 12.593 Hrs

Fraction sorbed to airborne particulates (phi):

0.000393 (Junge-Pankow, Mackay avg)

0.000566 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 374.3 L/kg (MCI method)

Log Koc: 2.573 (MCI method)

Koc : 660.4 L/kg (Kow method)

Log Koc: 2.820 (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 = 2.200 (BCF = 158.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1580 days (HL = 1.439 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.519 (BCF = 330)

Log BAF Arnot-Gobas method (upper trophic) = 2.519 (BAF = 330.3)

log Kow used: 3.84 (estimated)

Volatilization from Water:

Henry LC: 7.22E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 112.7 hours (4.694 days)

Half-Life from Model Lake : 1344 hours (56.01 days)

Removal In Wastewater Treatment:

Total removal: 23.60 percent

Total biodegradation: 0.27 percent

Total sludge adsorption: 23.02 percent

Total to Air: 0.31 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.368 3.54 1000

Water 25.3 360 1000

Soil 74 720 1000

Sediment 0.393 3.24e+003 0

Persistence Time: 452 hr

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