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CAS Number: 553-70-8

SMILES : [Mg](OC(=O)c1ccccc1)OC(=O)c2ccccc2

CHEM : Benzoic acid, magnesium salt

MOL FOR: C14 H10 O4 Mg1

MOL WT : 266.54

------------------------------ 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) = 1.53

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

Boiling Pt (deg C): 434.84 (Adapted Stein & Brown method)

Melting Pt (deg C): 154.12 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.66E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 2.22E-006 (Modified Grain method)

MP (exp database): 200 deg C

Subcooled liquid VP: 1.17E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000155 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 938.3

log Kow used: 1.53 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 5e+004 mg/L ( deg C)

Exper. Ref: MERCK INDEX (1996)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 434.1 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:


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

Bond Method : Incomplete

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: 6.205E-012 atm-m3/mole (6.287E-007 Pa-m3/mole)

VP: 1.66E-008 mm Hg (source: MPBPVP)

WS: 938 mg/L (source: WSKOWWIN)

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

Can Not Estimate (can not calculate HenryLC)

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8768

Biowin2 (Non-Linear Model) : 0.9439

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6542 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4730 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.0014

Biowin6 (MITI Non-Linear Model): 0.0186

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3181

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): 0.000156 Pa (1.17E-006 mm Hg)

Log Koa (): not available

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

Mackay model : 0.0192

Octanol/air (Koa) model: not available

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.41

Mackay model : 0.606

Octanol/air (Koa) model: not available

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 3.5549 E-12 cm3/molecule-sec

Half-Life = 3.009 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 36.105 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.508 (Junge-Pankow, Mackay avg)

not available (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 167.2 L/kg (MCI method)

Log Koc: 2.223 (MCI method)

Koc : 20.55 L/kg (Kow method)

Log Koc: 1.313 (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 = 0.678 (BCF = 4.768 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1475 days (HL = 0.0712 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.528 (BCF = 3.373)

Log BAF Arnot-Gobas method (upper trophic) = 0.528 (BAF = 3.373)

log Kow used: 1.53 (estimated)

Volatilization from Water:

Henry LC: 6.2E-012 atm-m3/mole (calculated from VP/WS)

Half-Life from Model River: 1.541E+008 hours (6.419E+006 days)

Half-Life from Model Lake : 1.681E+009 hours (7.003E+007 days)

Removal In Wastewater Treatment:

Total removal: 1.98 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.89 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 0.000194 72.2 1000

Water 15.1 900 1000

Soil 84.8 1.8e+003 1000

Sediment 0.152 8.1e+003 0

Persistence Time: 1.69e+003 hr

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