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CAS Number: 13909-73-4
SMILES : CC(=O)c1c(OC)c(OC)c(OC)cc1
CHEM : 2,3,4-Trimethoxyacetophenone
MOL FOR: C11 H14 O4
MOL WT : 210.23
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 1.18
Log Kow (Exper. database match) = 1.63
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 297.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 80.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00241 (Modified Grain method)
VP (Pa, 25 deg C) : 0.322 (Modified Grain method)
MP (exp database): 15.8 deg C
BP (exp database): 296 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1571
log Kow used: 1.63 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1120.9 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.03E-009 atm-m3/mole (2.06E-004 Pa-m3/mole)
Group Method: 5.87E-006 atm-m3/mole (5.95E-001 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: 4.243E-007 atm-m3/mole (4.300E-002 Pa-m3/mole)
VP: 0.00241 mm Hg (source: MPBPVP)
WS: 1.57E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.63 (exp database)
Log Kaw used: -7.081 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.711
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0500
Biowin2 (Non-Linear Model) : 0.9982
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5377 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7536 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8082
Biowin6 (MITI Non-Linear Model): 0.8286
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4691
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): 0.321 Pa (0.00241 mm Hg)
Log Koa (Koawin est ): 8.711
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.34E-006
Octanol/air (Koa) model: 0.000126
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000337
Mackay model : 0.000746
Octanol/air (Koa) model: 0.00999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 189.5988 E-12 cm3/molecule-sec
Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.677 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000542 (Junge-Pankow, Mackay avg)
0.00999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 69.22 L/kg (MCI method)
Log Koc: 1.840 (MCI method)
Koc : 136.2 L/kg (Kow method)
Log Koc: 2.134 (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 = 0.157 (BCF = 1.437 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8780 days (HL = 0.1324 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.652 (BCF = 4.488)
Log BAF Arnot-Gobas method (upper trophic) = 0.652 (BAF = 4.488)
log Kow used: 1.63 (expkow database)
Volatilization from Water:
Henry LC: 5.87E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 146.1 hours (6.087 days)
Half-Life from Model Lake : 1715 hours (71.47 days)
Removal In Wastewater Treatment:
Total removal: 2.34 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.92 percent
Total to Air: 0.33 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0847 1.35 1000
Water 27 900 1000
Soil 72.8 1.8e+003 1000
Sediment 0.141 8.1e+003 0
Persistence Time: 833 hr