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CAS Num: 000586-37-8
SMILES : COc1cccc(c1)C(=O)(C)
CHEM : m-Methoxyacetophenone
MOL FOR: C9 H10 O2
MOL WT : 150.18
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 1.75
Log Kow (Exper. database match) = 1.84
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 229.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 24.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00921 (Modified Grain method)
VP (Pa, 25 deg C) : 1.23 (Modified Grain method)
MP (exp database): 95.5 deg C
BP (exp database): 240 deg C
Subcooled liquid VP: 0.0444 mm Hg (25 deg C, Mod-Grain method)
: 5.92 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2032
log Kow used: 1.84 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3616.3 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.80E-007 atm-m3/mole (5.88E-002 Pa-m3/mole)
Group Method: 8.88E-006 atm-m3/mole (9.00E-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: 8.956E-007 atm-m3/mole (9.075E-002 Pa-m3/mole)
VP: 0.00921 mm Hg (source: MPBPVP)
WS: 2.03E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.84 (exp database)
Log Kaw used: -4.625 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.465
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8148
Biowin2 (Non-Linear Model) : 0.9353
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7867 (weeks )
Biowin4 (Primary Survey Model) : 3.6860 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6120
Biowin6 (MITI Non-Linear Model): 0.7039
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0813
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 5.92 Pa (0.0444 mm Hg)
Log Koa (Koawin est ): 6.465
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.07E-007
Octanol/air (Koa) model: 7.16E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.83E-005
Mackay model : 4.05E-005
Octanol/air (Koa) model: 5.73E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 9.9956 E-12 cm3/molecule-sec
Half-Life = 1.070 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 12.841 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.94E-005 (Junge-Pankow, Mackay avg)
5.73E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 33.22 L/kg (MCI method)
Log Koc: 1.521 (MCI method)
Koc : 156.4 L/kg (Kow method)
Log Koc: 2.194 (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 = 0.296 (BCF = 1.977 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4781 days (HL = 0.3326 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.873 (BCF = 7.457)
Log BAF Arnot-Gobas method (upper trophic) = 0.873 (BAF = 7.457)
log Kow used: 1.84 (expkow database)
Volatilization from Water:
Henry LC: 8.88E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 82.05 hours (3.419 days)
Half-Life from Model Lake : 997.8 hours (41.58 days)
Removal In Wastewater Treatment:
Total removal: 2.61 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.02 percent
Total to Air: 0.50 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.37 25.7 1000
Water 32.5 360 1000
Soil 65.1 720 1000
Sediment 0.104 3.24e+003 0
Persistence Time: 407 hr