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CAS Num: 000121-98-2

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

CHEM : Benzoic acid, 4-methoxy-, methyl ester

MOL FOR: C9 H10 O3

MOL WT : 166.18

------------------------------ 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) = 1.91

Log Kow (Exper. database match) = 2.27

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

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

Boiling Pt (deg C): 235.01 (Adapted Stein & Brown method)

Melting Pt (deg C): 22.55 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0118 (Modified Grain method)

VP (Pa, 25 deg C) : 1.57 (Modified Grain method)

MP (exp database): 49 deg C

BP (exp database): 256 deg C

Subcooled liquid VP: 0.0195 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 738.3

log Kow used: 2.27 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 643 mg/L (20 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2006.5 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 2.05E-006 atm-m3/mole (2.08E-001 Pa-m3/mole)

Group Method: 1.47E-005 atm-m3/mole (1.49E+000 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: 3.495E-006 atm-m3/mole (3.541E-001 Pa-m3/mole)

VP: 0.0118 mm Hg (source: MPBPVP)

WS: 738 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.27 (exp database)

Log Kaw used: -4.077 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.347

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9745

Biowin2 (Non-Linear Model) : 0.9991

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9140 (weeks )

Biowin4 (Primary Survey Model) : 3.9141 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7904

Biowin6 (MITI Non-Linear Model): 0.8825

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6451

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): 2.6 Pa (0.0195 mm Hg)

Log Koa (Koawin est ): 6.347

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

Mackay model : 1.15E-006

Octanol/air (Koa) model: 5.46E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.17E-005

Mackay model : 9.23E-005

Octanol/air (Koa) model: 4.37E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 7.9560 E-12 cm3/molecule-sec

Half-Life = 1.344 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 16.133 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

6.7E-005 (Junge-Pankow, Mackay avg)

4.37E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 43.05 L/kg (MCI method)

Log Koc: 1.634 (MCI method)

Koc : 148.3 L/kg (Kow method)

Log Koc: 2.171 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 4.196E-002 L/mol-sec

Kb Half-Life at pH 8: 191.198 days

Kb Half-Life at pH 7: 5.235 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.165 (BCF = 14.61 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9675 days (HL = 0.1078 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.109 (BCF = 12.86)

Log BAF Arnot-Gobas method (upper trophic) = 1.109 (BAF = 12.86)

log Kow used: 2.27 (expkow database)

Volatilization from Water:

Henry LC: 1.47E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 52.66 hours (2.194 days)

Half-Life from Model Lake : 682.6 hours (28.44 days)

Removal In Wastewater Treatment:

Total removal: 3.38 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.47 percent

Total to Air: 0.81 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.82 32.3 1000

Water 30.9 360 1000

Soil 66.2 720 1000

Sediment 0.112 3.24e+003 0

Persistence Time: 412 hr

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