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CAS Number: 91-52-1

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

CHEM : Benzoic acid, 2,4-dimethoxy-

MOL FOR: C9 H10 O4

MOL WT : 182.18

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 1.69

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

Boiling Pt (deg C): 313.42 (Adapted Stein & Brown method)

Melting Pt (deg C): 95.65 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000143 (Modified Grain method)

VP (Pa, 25 deg C) : 0.019 (Modified Grain method)

MP (exp database): 109 deg C

VP (exp database): 3.52E-03 mm Hg (4.69E-001 Pa) at 25 deg C

Subcooled liquid VP: 0.0238 mm Hg (25 deg C, exp database VP )

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

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

Water Solubility at 25 deg C (mg/L): 1922

log Kow used: 1.69 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2232.1 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 : 3.79E-010 atm-m3/mole (3.84E-005 Pa-m3/mole)

Group Method: 3.01E-008 atm-m3/mole (3.05E-003 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: 1.783E-008 atm-m3/mole (1.807E-003 Pa-m3/mole)

VP: 0.000143 mm Hg (source: MPBPVP)

WS: 1.92E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.69 (KowWin est)

Log Kaw used: -7.810 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.500

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1015

Biowin2 (Non-Linear Model) : 0.9994

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7682 (weeks )

Biowin4 (Primary Survey Model) : 3.7469 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.9631

Biowin6 (MITI Non-Linear Model): 0.9403

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.0123

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): 3.17 Pa (0.0238 mm Hg)

Log Koa (Koawin est ): 9.500

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

Mackay model : 9.45E-007

Octanol/air (Koa) model: 0.000776

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.41E-005

Mackay model : 7.56E-005

Octanol/air (Koa) model: 0.0585

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 89.9924 E-12 cm3/molecule-sec

Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.426 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

5.49E-005 (Junge-Pankow, Mackay avg)

0.0585 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

Koc : 15.94 L/kg (Kow method)

Log Koc: 1.202 (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) = -0.7609 days (HL = 0.1734 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.719 (BCF = 5.24)

Log BAF Arnot-Gobas method (upper trophic) = 0.719 (BAF = 5.24)

log Kow used: 1.69 (estimated)

Volatilization from Water:

Henry LC: 3.01E-008 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.626E+004 hours (1094 days)

Half-Life from Model Lake : 2.865E+005 hours (1.194E+004 days)

Removal In Wastewater Treatment:

Total removal: 2.04 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.95 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 0.229 2.85 1000

Water 36.4 360 1000

Soil 63.3 720 1000

Sediment 0.0819 3.24e+003 0

Persistence Time: 444 hr

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