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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

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