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CAS Number: 24680-50-0

SMILES : COc1ccc(cc1)C=CC=O

CHEM : (E)-3-(4-methoxyphenyl)prop-2-enal

MOL FOR: C10 H10 O2

MOL WT : 162.19

------------------------------ 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) = 1.90

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

Boiling Pt (deg C): 262.85 (Adapted Stein & Brown method)

Melting Pt (deg C): 33.60 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0115 (Modified Grain method)

VP (Pa, 25 deg C) : 1.53 (Modified Grain method)

Subcooled liquid VP: 0.0137 mm Hg (25 deg C, Mod-Grain method)

: 1.83 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1598

log Kow used: 1.90 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1948.3 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 : 9.48E-008 atm-m3/mole (9.60E-003 Pa-m3/mole)

Group Method: 2.74E-007 atm-m3/mole (2.78E-002 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: 1.536E-006 atm-m3/mole (1.556E-001 Pa-m3/mole)

VP: 0.0115 mm Hg (source: MPBPVP)

WS: 1.6E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.90 (KowWin est)

Log Kaw used: -5.412 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.312

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0869

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8050 (weeks )

Biowin4 (Primary Survey Model) : 3.8875 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8819

Biowin6 (MITI Non-Linear Model): 0.9218

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5283

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): 1.83 Pa (0.0137 mm Hg)

Log Koa (Koawin est ): 7.312

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

Mackay model : 1.64E-006

Octanol/air (Koa) model: 5.04E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.93E-005

Mackay model : 0.000131

Octanol/air (Koa) model: 0.000403

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 57.1008 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 59.6848 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.248 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 2.150 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.168000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 0.336000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 6.821 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 3.411 Days (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

9.53E-005 (Junge-Pankow, Mackay avg)

0.000403 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 23.59 L/kg (MCI method)

Log Koc: 1.373 (MCI method)

Koc : 63.49 L/kg (Kow method)

Log Koc: 1.803 (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 = 0.920 (BCF = 8.316 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1117 days (HL = 0.7732 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.949 (BCF = 8.902)

Log BAF Arnot-Gobas method (upper trophic) = 0.949 (BAF = 8.902)

log Kow used: 1.90 (estimated)

Volatilization from Water:

Henry LC: 2.74E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2723 hours (113.4 days)

Half-Life from Model Lake : 2.981E+004 hours (1242 days)

Removal In Wastewater Treatment:

Total removal: 2.18 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.07 percent

Total to Air: 0.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.471 4.38 1000

Water 34.2 360 1000

Soil 65.2 720 1000

Sediment 0.0964 3.24e+003 0

Persistence Time: 413 hr

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