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CAS Number: 943-89-5

SMILES : O=C(O)C=Cc(ccc(OC)c1)c1

CHEM : 2-Propenoic acid, 3-(4-methoxyphenyl)-, (E)-

MOL FOR: C10 H10 O3

MOL WT : 178.19

------------------------------ EPI SUMMARY (v4.10) --------------------------

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 v1.68 estimate) = 2.15

Log Kow (Exper. database match) = 2.68

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 317.12 (Adapted Stein & Brown method)

Melting Pt (deg C): 96.33 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000159 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0212 (Modified Grain method)

Subcooled liquid VP: 0.000783 mm Hg (25 deg C, Mod-Grain method)

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

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 717.7

log Kow used: 2.68 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 712 mg/L (25 deg C)

Exper. Ref: STEPHEN,H & STEPHEN,T (1963)

Water Sol (Exper. database match) = 1970 mg/L (25 deg C)

Exper. Ref: STEPHEN,H & STEPHEN,T (1963)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 488.51 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics-acid

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

Bond Method : 7.65E-010 atm-m3/mole (7.75E-005 Pa-m3/mole)

Group Method: 1.65E-009 atm-m3/mole (1.68E-004 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: 5.194E-008 atm-m3/mole (5.263E-003 Pa-m3/mole)

VP: 0.000159 mm Hg (source: MPBPVP)

WS: 718 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.68 (exp database)

Log Kaw used: -7.505 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.185

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8673

Biowin2 (Non-Linear Model) : 0.9667

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1119 (weeks )

Biowin4 (Primary Survey Model) : 4.0533 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6041

Biowin6 (MITI Non-Linear Model): 0.5977

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5925

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): 0.104 Pa (0.000783 mm Hg)

Log Koa (Koawin est ): 10.185

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

Mackay model : 2.87E-005

Octanol/air (Koa) model: 0.00376

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00104

Mackay model : 0.00229

Octanol/air (Koa) model: 0.231

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 41.3068 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 43.9668 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 3.107 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 2.919 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

0.00167 (Junge-Pankow, Mackay avg)

0.231 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 34.52 L/kg (MCI method)

Log Koc: 1.538 (MCI method)

Koc : 49.43 L/kg (Kow method)

Log Koc: 1.694 (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 v3.01):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.2212 days (HL = 1.664 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.681 (BCF = 47.92)

Log BAF Arnot-Gobas method (upper trophic) = 1.681 (BAF = 47.93)

log Kow used: 2.68 (expkow database)

Volatilization from Water:

Henry LC: 1.65E-009 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 4.737E+005 hours (1.974E+004 days)

Half-Life from Model Lake : 5.167E+006 hours (2.153E+005 days)

Removal In Wastewater Treatment:

Total removal: 3.73 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 3.62 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 0.0303 5.02 1000

Water 24.1 360 1000

Soil 75.8 720 1000

Sediment 0.0788 3.24e+003 0

Persistence Time: 676 hr

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