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CAS Number: 7598-60-9

SMILES : CCC(=O)Oc1ccccc1OC

CHEM : (2-methoxyphenyl) propanoate

MOL FOR: C10 H12 O3

MOL WT : 180.21

------------------------------ 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) = 2.16

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

Boiling Pt (deg C): 252.81 (Adapted Stein & Brown method)

Melting Pt (deg C): 33.38 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0194 (Modified Grain method)

VP (Pa, 25 deg C) : 2.58 (Modified Grain method)

Subcooled liquid VP: 0.023 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 782.9

log Kow used: 2.16 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 474 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 5.09E-006 atm-m3/mole (5.16E-001 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: 5.876E-006 atm-m3/mole (5.954E-001 Pa-m3/mole)

VP: 0.0194 mm Hg (source: MPBPVP)

WS: 783 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.16 (KowWin est)

Log Kaw used: -3.682 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.842

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9678

Biowin2 (Non-Linear Model) : 0.9989

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8830 (weeks )

Biowin4 (Primary Survey Model) : 3.8938 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7981

Biowin6 (MITI Non-Linear Model): 0.8850

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6711

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): 3.07 Pa (0.023 mm Hg)

Log Koa (Koawin est ): 5.842

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

Mackay model : 9.78E-007

Octanol/air (Koa) model: 1.71E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.53E-005

Mackay model : 7.83E-005

Octanol/air (Koa) model: 1.36E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 17.0814 E-12 cm3/molecule-sec

Half-Life = 0.626 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.514 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

5.68E-005 (Junge-Pankow, Mackay avg)

1.36E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 78.45 L/kg (MCI method)

Log Koc: 1.895 (MCI method)

Koc : 128.9 L/kg (Kow method)

Log Koc: 2.110 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 1.102E+000 L/mol-sec

Kb Half-Life at pH 8: 7.278 days

Kb Half-Life at pH 7: 72.775 days

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.093 (BCF = 12.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0125 days (HL = 0.09716 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.018 (BCF = 10.41)

Log BAF Arnot-Gobas method (upper trophic) = 1.018 (BAF = 10.41)

log Kow used: 2.16 (estimated)

Volatilization from Water:

Henry LC: 5.09E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 155.8 hours (6.491 days)

Half-Life from Model Lake : 1812 hours (75.5 days)

Removal In Wastewater Treatment:

Total removal: 2.70 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.32 percent

Total to Air: 0.29 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.41 15 1000

Water 28.7 360 1000

Soil 69.8 720 1000

Sediment 0.144 3.24e+003 0

Persistence Time: 435 hr

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