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CAS Number: 5466-77-3

SMILES : O=C(OCC(CCCC)CC)C=Cc(ccc(OC)c1)c1

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

MOL FOR: C18 H26 O3

MOL WT : 290.41

------------------------------ 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) = 5.80

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

Boiling Pt (deg C): 360.54 (Adapted Stein & Brown method)

Melting Pt (deg C): 99.87 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.38E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00185 (Modified Grain method)

Subcooled liquid VP: 7.41E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00988 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.1548

log Kow used: 5.80 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.1432 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Acrylates

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

Bond Method : 1.78E-006 atm-m3/mole (1.80E-001 Pa-m3/mole)

Group Method: 8.48E-006 atm-m3/mole (8.59E-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: 3.406E-005 atm-m3/mole (3.452E+000 Pa-m3/mole)

VP: 1.38E-005 mm Hg (source: MPBPVP)

WS: 0.155 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.80 (KowWin est)

Log Kaw used: -4.138 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.938

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0238

Biowin2 (Non-Linear Model) : 0.9991

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9378 (weeks )

Biowin4 (Primary Survey Model) : 4.0039 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6300

Biowin6 (MITI Non-Linear Model): 0.6352

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0648

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): 0.00988 Pa (7.41E-005 mm Hg)

Log Koa (Koawin est ): 9.938

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

Mackay model : 0.000304

Octanol/air (Koa) model: 0.00213

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0108

Mackay model : 0.0237

Octanol/air (Koa) model: 0.145

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 51.6932 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 54.3532 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.483 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 2.361 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):

0.0173 (Junge-Pankow, Mackay avg)

0.145 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 8620 L/kg (MCI method)

Log Koc: 3.935 (MCI method)

Koc : 1.329E+004 L/kg (Kow method)

Log Koc: 4.124 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 6.176E-003 L/mol-sec

Kb Half-Life at pH 8: 3.556 years

Kb Half-Life at pH 7: 35.562 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 3.495 (BCF = 3128 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.2062 days (HL = 1.608 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.769 (BCF = 588.1)

Log BAF Arnot-Gobas method (upper trophic) = 2.805 (BAF = 637.6)

log Kow used: 5.80 (estimated)

Volatilization from Water:

Henry LC: 8.48E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 119.4 hours (4.975 days)

Half-Life from Model Lake : 1445 hours (60.23 days)

Removal In Wastewater Treatment:

Total removal: 91.08 percent

Total biodegradation: 0.76 percent

Total sludge adsorption: 90.31 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 0.398 4.17 1000

Water 22.5 360 1000

Soil 71.5 720 1000

Sediment 5.65 3.24e+003 0

Persistence Time: 486 hr

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