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CAS Num: 000102-04-5

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

CHEM : 2-Propanone, 1,3-diphenyl-

MOL FOR: C15 H14 O1

MOL WT : 210.28

------------------------------ 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) = 3.18

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

Boiling Pt (deg C): 327.12 (Adapted Stein & Brown method)

Melting Pt (deg C): 82.88 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000301 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0402 (Modified Grain method)

MP (exp database): 35 deg C

BP (exp database): 331 deg C

VP (exp database): 7.39E-04 mm Hg (9.85E-002 Pa) at 25 deg C

Subcooled liquid VP: 0.000928 mm Hg (25 deg C, exp database VP )

: 0.124 Pa (25 deg C, exp database VP )

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

Water Solubility at 25 deg C (mg/L): 74.43

log Kow used: 3.18 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 13.065 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Benzyl Ketones

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

Bond Method : 3.23E-007 atm-m3/mole (3.27E-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: 1.119E-006 atm-m3/mole (1.134E-001 Pa-m3/mole)

VP: 0.000301 mm Hg (source: MPBPVP)

WS: 74.4 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.18 (KowWin est)

Log Kaw used: -4.879 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.059

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0198

Biowin2 (Non-Linear Model) : 0.9869

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6063 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3949 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1751

Biowin6 (MITI Non-Linear Model): 0.1469

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3173

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): 0.124 Pa (0.000928 mm Hg)

Log Koa (Koawin est ): 8.059

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

Mackay model : 2.42E-005

Octanol/air (Koa) model: 2.81E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000875

Mackay model : 0.00194

Octanol/air (Koa) model: 0.00224

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 11.0911 E-12 cm3/molecule-sec

Half-Life = 0.964 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 11.572 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00141 (Junge-Pankow, Mackay avg)

0.00224 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3627 L/kg (MCI method)

Log Koc: 3.560 (MCI method)

Koc : 758 L/kg (Kow method)

Log Koc: 2.880 (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 = 1.766 (BCF = 58.29 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9938 days (HL = 0.1014 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.524 (BCF = 33.4)

Log BAF Arnot-Gobas method (upper trophic) = 1.524 (BAF = 33.4)

log Kow used: 3.18 (estimated)

Volatilization from Water:

Henry LC: 3.23E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2630 hours (109.6 days)

Half-Life from Model Lake : 2.881E+004 hours (1201 days)

Removal In Wastewater Treatment:

Total removal: 7.56 percent

Total biodegradation: 0.14 percent

Total sludge adsorption: 7.41 percent

Total to Air: 0.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.56 23.1 1000

Water 15.6 900 1000

Soil 80.5 1.8e+003 1000

Sediment 3.26 8.1e+003 0

Persistence Time: 1.23e+003 hr

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