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CAS Number: 5466-76-2

SMILES : CC(C)OC(=O)C=Cc1ccc(OC)cc1

CHEM : propan-2-yl (E)-3-(4-methoxyphenyl)prop-2-enoate

MOL FOR: C13 H16 O3

MOL WT : 220.27

------------------------------ 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) = 3.35

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

Boiling Pt (deg C): 296.44 (Adapted Stein & Brown method)

Melting Pt (deg C): 52.98 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0013 (Modified Grain method)

VP (Pa, 25 deg C) : 0.174 (Modified Grain method)

Subcooled liquid VP: 0.00236 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 47.58

log Kow used: 3.35 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 52.601 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Acrylates

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

Bond Method : 4.32E-007 atm-m3/mole (4.37E-002 Pa-m3/mole)

Group Method: 2.08E-006 atm-m3/mole (2.11E-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: 7.919E-006 atm-m3/mole (8.024E-001 Pa-m3/mole)

VP: 0.0013 mm Hg (source: MPBPVP)

WS: 47.6 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.35 (KowWin est)

Log Kaw used: -4.753 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.103

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9488

Biowin2 (Non-Linear Model) : 0.9980

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7945 (weeks )

Biowin4 (Primary Survey Model) : 3.8360 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5916

Biowin6 (MITI Non-Linear Model): 0.6063

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2526

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): 0.315 Pa (0.00236 mm Hg)

Log Koa (Koawin est ): 8.103

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

Mackay model : 9.53E-006

Octanol/air (Koa) model: 3.11E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000344

Mackay model : 0.000762

Octanol/air (Koa) model: 0.00248

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 44.2253 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 46.8853 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.902 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 2.738 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):

0.000553 (Junge-Pankow, Mackay avg)

0.00248 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 391.4 L/kg (MCI method)

Log Koc: 2.593 (MCI method)

Koc : 586.7 L/kg (Kow method)

Log Koc: 2.768 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 8.515E-003 L/mol-sec

Kb Half-Life at pH 8: 2.579 years

Kb Half-Life at pH 7: 25.792 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.875 (BCF = 75 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5237 days (HL = 0.2994 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.911 (BCF = 81.54)

Log BAF Arnot-Gobas method (upper trophic) = 1.911 (BAF = 81.54)

log Kow used: 3.35 (estimated)

Volatilization from Water:

Henry LC: 2.08E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 419.3 hours (17.47 days)

Half-Life from Model Lake : 4698 hours (195.8 days)

Removal In Wastewater Treatment:

Total removal: 10.15 percent

Total biodegradation: 0.16 percent

Total sludge adsorption: 9.88 percent

Total to Air: 0.11 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.468 4.75 1000

Water 25.4 360 1000

Soil 73.7 720 1000

Sediment 0.409 3.24e+003 0

Persistence Time: 458 hr

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