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CAS Num: 007774-79-0

SMILES : Cc1ccc(cc1)CCC(=O)C

CHEM : 2-Butanone, 4-(4-methylphenyl)-

MOL FOR: C11 H14 O1

MOL WT : 162.23

------------------------------ 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) = 2.51

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

Boiling Pt (deg C): 246.84 (Adapted Stein & Brown method)

Melting Pt (deg C): 29.96 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0283 (Modified Grain method)

VP (Pa, 25 deg C) : 3.77 (Modified Grain method)

Subcooled liquid VP: 0.0313 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 479.2

log Kow used: 2.51 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 237.73 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 5.86E-006 atm-m3/mole (5.94E-001 Pa-m3/mole)

Group Method: 1.25E-006 atm-m3/mole (1.27E-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: 1.261E-005 atm-m3/mole (1.277E+000 Pa-m3/mole)

VP: 0.0283 mm Hg (source: MPBPVP)

WS: 479 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.51 (KowWin est)

Log Kaw used: -3.621 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.131

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7865

Biowin2 (Non-Linear Model) : 0.8032

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6685 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4544 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4157

Biowin6 (MITI Non-Linear Model): 0.4471

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4847

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): 4.17 Pa (0.0313 mm Hg)

Log Koa (Koawin est ): 6.131

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

Mackay model : 7.19E-007

Octanol/air (Koa) model: 3.32E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.6E-005

Mackay model : 5.75E-005

Octanol/air (Koa) model: 2.66E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 10.9438 E-12 cm3/molecule-sec

Half-Life = 0.977 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 11.728 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

4.17E-005 (Junge-Pankow, Mackay avg)

2.66E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 270.7 L/kg (MCI method)

Log Koc: 2.433 (MCI method)

Koc : 322.9 L/kg (Kow method)

Log Koc: 2.509 (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 = 1.324 (BCF = 21.08 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5218 days (HL = 0.3007 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.424 (BCF = 26.53)

Log BAF Arnot-Gobas method (upper trophic) = 1.424 (BAF = 26.53)

log Kow used: 2.51 (estimated)

Volatilization from Water:

Henry LC: 1.25E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 597.9 hours (24.91 days)

Half-Life from Model Lake : 6629 hours (276.2 days)

Removal In Wastewater Treatment:

Total removal: 3.19 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 3.02 percent

Total to Air: 0.07 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.787 23.5 1000

Water 20.1 900 1000

Soil 78.8 1.8e+003 1000

Sediment 0.309 8.1e+003 0

Persistence Time: 1.03e+003 hr

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