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CAS Number: 104-01-8

SMILES : O=C(O)Cc(ccc(OC)c1)c1

CHEM : Benzeneacetic acid, 4-methoxy-

MOL FOR: C9 H10 O3

MOL WT : 166.18

------------------------------ 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) = 1.51

Log Kow (Exper. database match) = 1.42

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 298.57 (Adapted Stein & Brown method)

Melting Pt (deg C): 87.05 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000535 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0713 (Modified Grain method)

MP (exp database): 87 deg C

BP (exp database): 138 @ 2 mm Hg deg C

Subcooled liquid VP: 0.00211 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 9753

log Kow used: 1.42 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3688.8 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics-acid

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

Bond Method : 2.62E-009 atm-m3/mole (2.65E-004 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.199E-008 atm-m3/mole (1.215E-003 Pa-m3/mole)

VP: 0.000535 mm Hg (source: MPBPVP)

WS: 9.75E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.42 (exp database)

Log Kaw used: -6.970 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.390

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9277

Biowin2 (Non-Linear Model) : 0.9840

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0636 (weeks )

Biowin4 (Primary Survey Model) : 4.0021 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5717

Biowin6 (MITI Non-Linear Model): 0.6367

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6178

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): 0.281 Pa (0.00211 mm Hg)

Log Koa (Koawin est ): 8.390

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

Mackay model : 1.07E-005

Octanol/air (Koa) model: 6.03E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000385

Mackay model : 0.000852

Octanol/air (Koa) model: 0.0048

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 24.2280 E-12 cm3/molecule-sec

Half-Life = 0.441 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.298 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000619 (Junge-Pankow, Mackay avg)

0.0048 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 18.94 L/kg (MCI method)

Log Koc: 1.277 (MCI method)

Koc : 9.933 L/kg (Kow method)

Log Koc: 0.997 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4914 days (HL = 0.3225 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.539 (BCF = 3.455)

Log BAF Arnot-Gobas method (upper trophic) = 0.539 (BAF = 3.455)

log Kow used: 1.42 (expkow database)

Volatilization from Water:

Henry LC: 2.62E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.881E+005 hours (1.2E+004 days)

Half-Life from Model Lake : 3.143E+006 hours (1.309E+005 days)

Removal In Wastewater Treatment:

Total removal: 1.95 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.86 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0508 10.6 1000

Water 27.4 360 1000

Soil 72.5 720 1000

Sediment 0.0718 3.24e+003 0

Persistence Time: 651 hr

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