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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