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CAS Number: 70356-09-1

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

CHEM : 1,3-Propanedione, 1-[4-(1,1-dimethylethyl)phenyl]-3-(4-methoxyphenyl)


MOL FOR: C20 H22 O3

MOL WT : 310.40

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

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

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

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

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

Physical Property Inputs:

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

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

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 4.51

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

Boiling Pt (deg C): 409.26 (Adapted Stein & Brown method)

Melting Pt (deg C): 155.08 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.36E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000182 (Modified Grain method)

MP (exp database): 83.5 deg C

Subcooled liquid VP: 4.95E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000659 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.517

log Kow used: 4.51 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4.9394 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 2.00E-010 atm-m3/mole (2.02E-005 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: 3.662E-007 atm-m3/mole (3.710E-002 Pa-m3/mole)

VP: 1.36E-006 mm Hg (source: MPBPVP)

WS: 1.52 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.51 (KowWin est)

Log Kaw used: -8.087 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.597

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5614

Biowin2 (Non-Linear Model) : 0.1443

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.1980 (months )

Biowin4 (Primary Survey Model) : 3.2792 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4038

Biowin6 (MITI Non-Linear Model): 0.1710

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.1597

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): 0.00066 Pa (4.95E-006 mm Hg)

Log Koa (Koawin est ): 12.597

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

Mackay model : 0.00455

Octanol/air (Koa) model: 0.971

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.141

Mackay model : 0.267

Octanol/air (Koa) model: 0.987

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 25.3757 E-12 cm3/molecule-sec

Half-Life = 0.422 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.058 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.204 (Junge-Pankow, Mackay avg)

0.987 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1981 L/kg (MCI method)

Log Koc: 3.297 (MCI method)

Koc : 7359 L/kg (Kow method)

Log Koc: 3.867 (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 = 2.054 (BCF = 113.3 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.6038 days (HL = 4.016 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.040 (BCF = 1096)

Log BAF Arnot-Gobas method (upper trophic) = 3.051 (BAF = 1123)

log Kow used: 4.51 (estimated)

Volatilization from Water:

Henry LC: 2E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.158E+006 hours (2.149E+005 days)

Half-Life from Model Lake : 5.626E+007 hours (2.344E+006 days)

Removal In Wastewater Treatment:

Total removal: 56.55 percent

Total biodegradation: 0.53 percent

Total sludge adsorption: 56.03 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 0.000981 10.1 1000

Water 8.92 1.44e+003 1000

Soil 89.9 2.88e+003 1000

Sediment 1.22 1.3e+004 0

Persistence Time: 2.86e+003 hr

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