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CAS Number: 3567-96-2

SMILES : Cc1c(c(c(c(c1OC)C(=O)CC(C)C)OC)C)OC

CHEM : 3-methyl-1-(2,4,6-trimethoxy-3,5-dimethylphenyl)butan-1-one

MOL FOR: C16 H24 O4

MOL WT : 280.37

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

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 v1.67 estimate) = 4.41

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

Boiling Pt (deg C): 354.34 (Adapted Stein & Brown method)

Melting Pt (deg C): 116.82 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.29E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00171 (Modified Grain method)

Subcooled liquid VP: 0.000104 mm Hg (25 deg C, Mod-Grain method)

: 0.0139 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 2.728

log Kow used: 4.41 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5.4585 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 5.79E-009 atm-m3/mole (5.86E-004 Pa-m3/mole)

Group Method: 2.28E-005 atm-m3/mole (2.31E+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: 1.744E-006 atm-m3/mole (1.768E-001 Pa-m3/mole)

VP: 1.29E-005 mm Hg (source: MPBPVP)

WS: 2.73 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.41 (KowWin est)

Log Kaw used: -6.626 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.036

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1260

Biowin2 (Non-Linear Model) : 0.9985

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2331 (months )

Biowin4 (Primary Survey Model) : 3.5153 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6652

Biowin6 (MITI Non-Linear Model): 0.5682

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3030

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): 0.0139 Pa (0.000104 mm Hg)

Log Koa (Koawin est ): 11.036

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

Mackay model : 0.000216

Octanol/air (Koa) model: 0.0267

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00775

Mackay model : 0.017

Octanol/air (Koa) model: 0.681

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 211.5230 E-12 cm3/molecule-sec

Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.607 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0124 (Junge-Pankow, Mackay avg)

0.681 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1009 L/kg (MCI method)

Log Koc: 3.004 (MCI method)

Koc : 4697 L/kg (Kow method)

Log Koc: 3.672 (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 = 1.992 (BCF = 98.19 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4761 days (HL = 0.3341 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.130 (BCF = 135)

Log BAF Arnot-Gobas method (upper trophic) = 2.131 (BAF = 135.1)

log Kow used: 4.41 (estimated)

Volatilization from Water:

Henry LC: 2.28E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 44.71 hours (1.863 days)

Half-Life from Model Lake : 628.1 hours (26.17 days)

Removal In Wastewater Treatment:

Total removal: 51.62 percent

Total biodegradation: 0.48 percent

Total sludge adsorption: 50.55 percent

Total to Air: 0.58 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0435 1.21 1000

Water 13.5 1.44e+003 1000

Soil 85.6 2.88e+003 1000

Sediment 0.879 1.3e+004 0

Persistence Time: 1.52e+003 hr

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