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CAS Num: 001009-14-9

SMILES : O=C(c(cccc1)c1)CCCC

CHEM : 1-Pentanone, 1-phenyl-

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) = 3.15

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

Boiling Pt (deg C): 246.85 (Adapted Stein & Brown method)

Melting Pt (deg C): 23.70 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0355 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 4.74 (Mean VP of Antoine & Grain methods)

MP (exp database): -9.4 deg C

BP (exp database): 245 deg C

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

Water Solubility at 25 deg C (mg/L): 137.3

log Kow used: 3.15 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 203.3 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 2.30E-005 atm-m3/mole (2.33E+000 Pa-m3/mole)

Group Method: 3.08E-005 atm-m3/mole (3.12E+000 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: 5.519E-005 atm-m3/mole (5.592E+000 Pa-m3/mole)

VP: 0.0355 mm Hg (source: MPBPVP)

WS: 137 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.15 (KowWin est)

Log Kaw used: -3.027 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.177

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9137

Biowin2 (Non-Linear Model) : 0.9801

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1385 (weeks )

Biowin4 (Primary Survey Model) : 3.8654 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5370

Biowin6 (MITI Non-Linear Model): 0.6420

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1341

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): 4.59 Pa (0.0344 mm Hg)

Log Koa (Koawin est ): 6.177

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

Mackay model : 6.54E-007

Octanol/air (Koa) model: 3.69E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.36E-005

Mackay model : 5.23E-005

Octanol/air (Koa) model: 2.95E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 8.4356 E-12 cm3/molecule-sec

Half-Life = 1.268 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 15.216 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

3.8E-005 (Junge-Pankow, Mackay avg)

2.95E-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 : 729.6 L/kg (Kow method)

Log Koc: 2.863 (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 = 1.158 (BCF = 14.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5132 days (HL = 0.3067 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.834 (BCF = 68.18)

Log BAF Arnot-Gobas method (upper trophic) = 1.834 (BAF = 68.19)

log Kow used: 3.15 (estimated)

Volatilization from Water:

Henry LC: 3.08E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 25.51 hours (1.063 days)

Half-Life from Model Lake : 385.1 hours (16.05 days)

Removal In Wastewater Treatment:

Total removal: 8.69 percent

Total biodegradation: 0.13 percent

Total sludge adsorption: 6.99 percent

Total to Air: 1.56 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.47 30.4 1000

Water 24.1 360 1000

Soil 73.1 720 1000

Sediment 0.337 3.24e+003 0

Persistence Time: 451 hr

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