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CAS Number: 621-36-3

SMILES : Cc1cccc(CC(=O)(O))c1

CHEM : m-Methylphenylacetic acid

MOL FOR: C9 H10 O2

MOL WT : 150.18

------------------------------ 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) = 1.98

Log Kow (Exper. database match) = 1.95

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

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

Boiling Pt (deg C): 282.73 (Adapted Stein & Brown method)

Melting Pt (deg C): 73.47 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00219 (Modified Grain method)

VP (Pa, 25 deg C) : 0.293 (Modified Grain method)

MP (exp database): 62 deg C

BP (exp database): 120-123 @ 26 mm Hg deg C

VP (exp database): 5.93E-02 mm Hg (7.91E+000 Pa) at 25 deg C

Subcooled liquid VP: 0.138 mm Hg (25 deg C, exp database VP )

: 18.4 Pa (25 deg C, exp database VP )

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 4065

log Kow used: 1.95 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2113.3 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics-acid

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

Bond Method : 4.88E-008 atm-m3/mole (4.94E-003 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: 1.065E-007 atm-m3/mole (1.079E-002 Pa-m3/mole)

VP: 0.00219 mm Hg (source: MPBPVP)

WS: 4.07E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.95 (exp database)

Log Kaw used: -5.700 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.650

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8581

Biowin2 (Non-Linear Model) : 0.9354

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0822 (weeks )

Biowin4 (Primary Survey Model) : 3.8796 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4652

Biowin6 (MITI Non-Linear Model): 0.4970

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1476

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): 18.4 Pa (0.138 mm Hg)

Log Koa (Koawin est ): 7.650

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

Mackay model : 1.63E-007

Octanol/air (Koa) model: 1.1E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.89E-006

Mackay model : 1.3E-005

Octanol/air (Koa) model: 0.000876

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 9.7996 E-12 cm3/molecule-sec

Half-Life = 1.091 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 13.098 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

9.47E-006 (Junge-Pankow, Mackay avg)

0.000876 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 47.43 L/kg (MCI method)

Log Koc: 1.676 (MCI method)

Koc : 17.15 L/kg (Kow method)

Log Koc: 1.234 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3723 days (HL = 0.4243 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.976 (BCF = 9.468)

Log BAF Arnot-Gobas method (upper trophic) = 0.976 (BAF = 9.468)

log Kow used: 1.95 (expkow database)

Volatilization from Water:

Henry LC: 4.88E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.47E+004 hours (612.7 days)

Half-Life from Model Lake : 1.605E+005 hours (6688 days)

Removal In Wastewater Treatment:

Total removal: 2.20 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.11 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 0.639 26.2 1000

Water 24.7 360 1000

Soil 74.6 720 1000

Sediment 0.0936 3.24e+003 0

Persistence Time: 598 hr

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