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CAS Number: 122-69-0

SMILES : O=C(OCC=Cc(cccc1)c1)C=Cc(cccc2)c2

CHEM : 2-Propenoic acid, 3-phenyl-, 3-phenyl-2-propenyl ester

MOL FOR: C18 H16 O2

MOL WT : 264.33

------------------------------ 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) = 4.83

Log Kow (Exper. database match) = 4.45

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

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

Boiling Pt (deg C): 373.59 (Adapted Stein & Brown method)

Melting Pt (deg C): 104.47 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.42E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00323 (Modified Grain method)

MP (exp database): 44 deg C

Subcooled liquid VP: 3.61E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00481 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 3.116

log Kow used: 4.45 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.65033 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Vinyl/Allyl Esters

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

Bond Method : 2.43E-007 atm-m3/mole (2.47E-002 Pa-m3/mole)

Group Method: 1.94E-008 atm-m3/mole (1.97E-003 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: 2.701E-006 atm-m3/mole (2.737E-001 Pa-m3/mole)

VP: 2.42E-005 mm Hg (source: MPBPVP)

WS: 3.12 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.45 (exp database)

Log Kaw used: -5.003 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.453

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0521

Biowin2 (Non-Linear Model) : 0.9990

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7993 (weeks )

Biowin4 (Primary Survey Model) : 3.7051 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4259

Biowin6 (MITI Non-Linear Model): 0.2862

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2219

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): 0.00481 Pa (3.61E-005 mm Hg)

Log Koa (Koawin est ): 9.453

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

Mackay model : 0.000623

Octanol/air (Koa) model: 0.000697

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.022

Mackay model : 0.0475

Octanol/air (Koa) model: 0.0528

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 81.3007 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 91.5607 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.579 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.402 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 7.875000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 15.750000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 3.493 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.746 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

0.0348 (Junge-Pankow, Mackay avg)

0.0528 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.718E+004 L/kg (MCI method)

Log Koc: 4.434 (MCI method)

Koc : 2094 L/kg (Kow method)

Log Koc: 3.321 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.250E-002 L/mol-sec

Kb Half-Life at pH 8: 246.821 days

Kb Half-Life at pH 7: 6.758 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.603 (BCF = 401 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5862 days (HL = 0.2593 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.028 (BCF = 106.6)

Log BAF Arnot-Gobas method (upper trophic) = 2.028 (BAF = 106.6)

log Kow used: 4.45 (expkow database)

Volatilization from Water:

Henry LC: 1.94E-008 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 4.907E+004 hours (2045 days)

Half-Life from Model Lake : 5.354E+005 hours (2.231E+004 days)

Removal In Wastewater Treatment:

Total removal: 53.37 percent

Total biodegradation: 0.50 percent

Total sludge adsorption: 52.87 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 0.0975 1.66 1000

Water 17.9 360 1000

Soil 68.1 720 1000

Sediment 13.9 3.24e+003 0

Persistence Time: 614 hr

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