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CAS Number: 3843-74-1

SMILES : c1c(O)c(O)ccc1C=CC(=O)OC

CHEM : 2-Propenoic acid, 3-(3,4-dihydroxyphenyl)-, methyl ester

MOL FOR: C10 H10 O4

MOL WT : 194.19

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 1.40

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

Boiling Pt (deg C): 331.74 (Adapted Stein & Brown method)

Melting Pt (deg C): 114.13 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.54E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000606 (Modified Grain method)

Subcooled liquid VP: 3.44E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00459 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.142e+004

log Kow used: 1.40 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.1454e+005 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Phenols, Poly

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

Bond Method : 4.48E-014 atm-m3/mole (4.54E-009 Pa-m3/mole)

Group Method: 1.23E-014 atm-m3/mole (1.24E-009 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: 1.016E-010 atm-m3/mole (1.029E-005 Pa-m3/mole)

VP: 4.54E-006 mm Hg (source: MPBPVP)

WS: 1.14E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.40 (KowWin est)

Log Kaw used: -11.737 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 13.137

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0609

Biowin2 (Non-Linear Model) : 0.9979

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0230 (weeks )

Biowin4 (Primary Survey Model) : 3.8759 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6441

Biowin6 (MITI Non-Linear Model): 0.6856

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6565

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): 0.00459 Pa (3.44E-005 mm Hg)

Log Koa (Koawin est ): 13.137

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

Mackay model : 0.000654

Octanol/air (Koa) model: 3.37

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0231

Mackay model : 0.0497

Octanol/air (Koa) model: 0.996

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 41.8081 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 44.4681 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 3.070 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 2.886 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]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0364 (Junge-Pankow, Mackay avg)

0.996 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 368.1 L/kg (MCI method)

Log Koc: 2.566 (MCI method)

Koc : 92.81 L/kg (Kow method)

Log Koc: 1.968 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 1.199E-002 L/mol-sec

Kb Half-Life at pH 8: 1.831 years

Kb Half-Life at pH 7: 18.310 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.588 (BCF = 3.877 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.4976 days (HL = 0.00318 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.139 (BCF = 1.377)

Log BAF Arnot-Gobas method (upper trophic) = 0.139 (BAF = 1.377)

log Kow used: 1.40 (estimated)

Volatilization from Water:

Henry LC: 1.23E-014 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 6.633E+010 hours (2.764E+009 days)

Half-Life from Model Lake : 7.236E+011 hours (3.015E+010 days)

Removal In Wastewater Treatment:

Total removal: 1.95 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.85 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 2.23e-007 4.97 1000

Water 17 360 1000

Soil 82.8 720 1000

Sediment 0.26 3.24e+003 0

Persistence Time: 773 hr

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