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CAS Number: 63250-25-9

SMILES : O=C(c(ccc(c1)C(C)C)c1)CC(=O)c(cccc2)c2

CHEM : 1,3-Propanedione, 1- 4-(1-methylethyl)phenyl -3-phenyl-

MOL FOR: C18 H18 O2

MOL WT : 266.34

------------------------------ EPI SUMMARY (v4.10) --------------------------

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 v1.68 estimate) = 3.97

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

Boiling Pt (deg C): 378.61 (Adapted Stein & Brown method)

Melting Pt (deg C): 128.16 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.55E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00034 (Modified Grain method)

Subcooled liquid VP: 2.74E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00365 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 7.789

log Kow used: 3.97 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 21.12 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 2.54E-009 atm-m3/mole (2.58E-004 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: 1.147E-007 atm-m3/mole (1.163E-002 Pa-m3/mole)

VP: 2.55E-006 mm Hg (source: MPBPVP)

WS: 7.79 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.97 (KowWin est)

Log Kaw used: -6.984 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.954

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8172

Biowin2 (Non-Linear Model) : 0.6675

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5128 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3554 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.2697

Biowin6 (MITI Non-Linear Model): 0.1565

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.8029

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): 0.00365 Pa (2.74E-005 mm Hg)

Log Koa (Koawin est ): 10.954

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

Mackay model : 0.000821

Octanol/air (Koa) model: 0.0221

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0288

Mackay model : 0.0616

Octanol/air (Koa) model: 0.639

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 8.7944 E-12 cm3/molecule-sec

Half-Life = 1.216 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 14.595 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0452 (Junge-Pankow, Mackay avg)

0.639 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2155 L/kg (MCI method)

Log Koc: 3.333 (MCI method)

Koc : 3253 L/kg (Kow method)

Log Koc: 3.512 (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 v3.01):

Log BCF from regression-based method = 1.702 (BCF = 50.32 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.1916 days (HL = 0.6434 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.329 (BCF = 213.2)

Log BAF Arnot-Gobas method (upper trophic) = 2.329 (BAF = 213.2)

log Kow used: 3.97 (estimated)

Volatilization from Water:

Henry LC: 2.54E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.762E+005 hours (1.567E+004 days)

Half-Life from Model Lake : 4.104E+006 hours (1.71E+005 days)

Removal In Wastewater Treatment:

Total removal: 28.71 percent

Total biodegradation: 0.31 percent

Total sludge adsorption: 28.40 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0188 29.2 1000

Water 11.4 900 1000

Soil 87.2 1.8e+003 1000

Sediment 1.4 8.1e+003 0

Persistence Time: 1.83e+003 hr

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