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CAS Number: 614-47-1

SMILES : c1ccc(cc1)C=CC(=O)c2ccccc2

CHEM : (E)-1,3-di(phenyl)prop-2-en-1-one

MOL FOR: C15 H12 O1

MOL WT : 208.26

------------------------------ 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) = 3.66

Log Kow (Exper. database match) = 3.08

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

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

Boiling Pt (deg C): 331.05 (Adapted Stein & Brown method)

Melting Pt (deg C): 81.49 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 7.72E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0103 (Modified Grain method)

MP (exp database): 59 deg C

BP (exp database): 346.5 deg C

Subcooled liquid VP: 0.00016 mm Hg (25 deg C, Mod-Grain method)

: 0.0213 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 92.93

log Kow used: 3.08 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 25.145 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ketones

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

Bond Method : 2.32E-007 atm-m3/mole (2.35E-002 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 2.276E-007 atm-m3/mole (2.307E-002 Pa-m3/mole)

VP: 7.72E-005 mm Hg (source: MPBPVP)

WS: 92.9 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.08 (exp database)

Log Kaw used: -5.023 (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) : 0.9114

Biowin2 (Non-Linear Model) : 0.9607

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7605 (weeks )

Biowin4 (Primary Survey Model) : 3.5348 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3049

Biowin6 (MITI Non-Linear Model): 0.1987

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2208

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): 0.0213 Pa (0.00016 mm Hg)

Log Koa (Koawin est ): 8.103

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

Mackay model : 0.000141

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

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00505

Mackay model : 0.0111

Octanol/air (Koa) model: 0.00248

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 23.3506 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 26.0106 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 5.497 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 4.935 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):

0.00809 (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 : 3701 L/kg (MCI method)

Log Koc: 3.568 (MCI method)

Koc : 667.3 L/kg (Kow method)

Log Koc: 2.824 (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 v3.00):

Log BCF from regression-based method = 1.114 (BCF = 13 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5050 days (HL = 0.3126 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.805 (BCF = 63.77)

Log BAF Arnot-Gobas method (upper trophic) = 1.805 (BAF = 63.77)

log Kow used: 3.08 (expkow database)

Volatilization from Water:

Henry LC: 2.32E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3643 hours (151.8 days)

Half-Life from Model Lake : 3.987E+004 hours (1661 days)

Removal In Wastewater Treatment:

Total removal: 6.44 percent

Total biodegradation: 0.13 percent

Total sludge adsorption: 6.30 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.59 7.74 1000

Water 22.6 360 1000

Soil 74.2 720 1000

Sediment 2.61 3.24e+003 0

Persistence Time: 508 hr

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