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CAS Num: 003240-29-7

SMILES : C=CCCC(=O)c1ccccc1

CHEM : 4-Penten-1-one, 1-phenyl-

MOL FOR: C11 H12 O1

MOL WT : 160.22

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 3.01

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

Boiling Pt (deg C): 245.53 (Adapted Stein & Brown method)

Melting Pt (deg C): 22.43 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0346 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 4.61 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 183.4

log Kow used: 3.01 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 207.74 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.71E-005 atm-m3/mole (1.73E+000 Pa-m3/mole)

Group Method: 9.74E-006 atm-m3/mole (9.87E-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: 3.977E-005 atm-m3/mole (4.030E+000 Pa-m3/mole)

VP: 0.0346 mm Hg (source: MPBPVP)

WS: 183 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.01 (KowWin est)

Log Kaw used: -3.155 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.165

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8062

Biowin2 (Non-Linear Model) : 0.8889

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8446 (weeks )

Biowin4 (Primary Survey Model) : 3.5993 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5117

Biowin6 (MITI Non-Linear Model): 0.5693

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0166

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): 4.47 Pa (0.0335 mm Hg)

Log Koa (Koawin est ): 6.165

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

Mackay model : 6.72E-007

Octanol/air (Koa) model: 3.59E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.43E-005

Mackay model : 5.37E-005

Octanol/air (Koa) model: 2.87E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 32.5817 E-12 cm3/molecule-sec

Half-Life = 0.328 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.939 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec

Half-Life = 0.955 Days (at 7E11 mol/cm3)

Half-Life = 22.920 Hrs

Fraction sorbed to airborne particulates (phi):

3.9E-005 (Junge-Pankow, Mackay avg)

2.87E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 328.5 L/kg (MCI method)

Log Koc: 2.516 (MCI method)

Koc : 610.4 L/kg (Kow method)

Log Koc: 2.786 (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 = 1.068 (BCF = 11.7 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5569 days (HL = 0.2774 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.742 (BCF = 55.23)

Log BAF Arnot-Gobas method (upper trophic) = 1.742 (BAF = 55.23)

log Kow used: 3.01 (estimated)

Volatilization from Water:

Henry LC: 9.74E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 77.38 hours (3.224 days)

Half-Life from Model Lake : 950.3 hours (39.59 days)

Removal In Wastewater Treatment:

Total removal: 6.28 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 5.63 percent

Total to Air: 0.52 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.598 5.86 1000

Water 25.3 360 1000

Soil 73.8 720 1000

Sediment 0.354 3.24e+003 0

Persistence Time: 451 hr

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