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CAS Number: 118-41-2

SMILES : O=C(O)c(cc(OC)c(OC)c1OC)c1

CHEM : Benzoic acid, 3,4,5-trimethoxy-

MOL FOR: C10 H12 O5

MOL WT : 212.20

------------------------------ 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) = 1.39

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

Boiling Pt (deg C): 339.75 (Adapted Stein & Brown method)

Melting Pt (deg C): 118.68 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.9E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00092 (Modified Grain method)

MP (exp database): 172.3 deg C

Subcooled liquid VP: 0.000231 mm Hg (25 deg C, Mod-Grain method)

: 0.0308 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 2482

log Kow used: 1.39 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 269.98 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 : 2.24E-011 atm-m3/mole (2.27E-006 Pa-m3/mole)

Group Method: 2.45E-008 atm-m3/mole (2.48E-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: 7.762E-010 atm-m3/mole (7.865E-005 Pa-m3/mole)

VP: 6.9E-006 mm Hg (source: MPBPVP)

WS: 2.48E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.39 (KowWin est)

Log Kaw used: -9.038 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.428

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2191

Biowin2 (Non-Linear Model) : 0.9999

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6437 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7807 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.0612

Biowin6 (MITI Non-Linear Model): 0.9573

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.2061

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): 0.0308 Pa (0.000231 mm Hg)

Log Koa (Koawin est ): 10.428

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

Mackay model : 9.74E-005

Octanol/air (Koa) model: 0.00658

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00351

Mackay model : 0.00773

Octanol/air (Koa) model: 0.345

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 58.9743 E-12 cm3/molecule-sec

Half-Life = 0.181 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.176 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00562 (Junge-Pankow, Mackay avg)

0.345 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 21.66 L/kg (MCI method)

Log Koc: 1.336 (MCI method)

Koc : 10.87 L/kg (Kow method)

Log Koc: 1.036 (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) = -1.0233 days (HL = 0.09478 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.455 (BCF = 2.85)

Log BAF Arnot-Gobas method (upper trophic) = 0.455 (BAF = 2.85)

log Kow used: 1.39 (estimated)

Volatilization from Water:

Henry LC: 2.45E-008 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3.481E+004 hours (1451 days)

Half-Life from Model Lake : 3.799E+005 hours (1.583E+004 days)

Removal In Wastewater Treatment:

Total removal: 1.95 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.85 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 0.136 4.35 1000

Water 32.4 900 1000

Soil 67.4 1.8e+003 1000

Sediment 0.0952 8.1e+003 0

Persistence Time: 941 hr

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