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CAS Number: 4206-58-0

SMILES : COc1cc(cc(c1O)OC)C=CC=O

CHEM : (E)-3-(4-hydroxy-3,5-dimethoxyphenyl)prop-2-enal

MOL FOR: C11 H12 O4

MOL WT : 208.22

------------------------------ 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) = 0.99

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

Boiling Pt (deg C): 336.14 (Adapted Stein & Brown method)

Melting Pt (deg C): 108.24 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.22E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00162 (Modified Grain method)

Subcooled liquid VP: 7.98E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.0106 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 5692

log Kow used: 0.99 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 33456 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols

Vinyl/Allyl Aldehydes

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 5.83E-013 atm-m3/mole (5.91E-008 Pa-m3/mole)

Group Method: 2.74E-011 atm-m3/mole (2.78E-006 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: 5.872E-010 atm-m3/mole (5.950E-005 Pa-m3/mole)

VP: 1.22E-005 mm Hg (source: MPBPVP)

WS: 5.69E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.99 (KowWin est)

Log Kaw used: -10.623 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.613

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.3127

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7015 (weeks-months)

Biowin4 (Primary Survey Model) : 3.9379 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9884

Biowin6 (MITI Non-Linear Model): 0.9387

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8984

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

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

Vapor pressure (liquid/subcooled): 0.0106 Pa (7.98E-005 mm Hg)

Log Koa (Koawin est ): 11.613

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

Mackay model : 0.000282

Octanol/air (Koa) model: 0.101

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0101

Mackay model : 0.0221

Octanol/air (Koa) model: 0.89

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 191.3502 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 193.9342 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 0.671 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.662 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]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0161 (Junge-Pankow, Mackay avg)

0.89 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 20.22 L/kg (MCI method)

Log Koc: 1.306 (MCI method)

Koc : 33.27 L/kg (Kow method)

Log Koc: 1.522 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3396 days (HL = 0.04575 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.188 (BCF = 1.543)

Log BAF Arnot-Gobas method (upper trophic) = 0.188 (BAF = 1.543)

log Kow used: 0.99 (estimated)

Volatilization from Water:

Henry LC: 2.74E-011 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3.083E+007 hours (1.285E+006 days)

Half-Life from Model Lake : 3.364E+008 hours (1.402E+007 days)

Removal In Wastewater Treatment:

Total removal: 1.89 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.79 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.000296 1.33 1000

Water 29.1 900 1000

Soil 70.8 1.8e+003 1000

Sediment 0.0834 8.1e+003 0

Persistence Time: 1.27e+003 hr

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