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CAS Number: 555-32-8

SMILES : [Al](OC(=O)c2ccccc2)(OC(=O)c3ccccc3)OC(=O)c1ccccc1

CHEM : Benzoic acid, aluminum salt

MOL FOR: C21 H15 O6 Al1

MOL WT : 390.33

------------------------------ 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) = 3.48

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

Boiling Pt (deg C): 517.37 (Adapted Stein & Brown method)

Melting Pt (deg C): 216.37 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 9.08E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 1.21E-008 (Modified Grain method)

Subcooled liquid VP: 9.96E-009 mm Hg (25 deg C, Mod-Grain method)

: 1.33E-006 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 3.714

log Kow used: 3.48 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 19.256 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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: 1.256E-011 atm-m3/mole (1.272E-006 Pa-m3/mole)

VP: 9.08E-011 mm Hg (source: MPBPVP)

WS: 3.71 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) : 0.9460

Biowin2 (Non-Linear Model) : 0.9460

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4026 (weeks-months)

Biowin4 (Primary Survey Model) : 3.2993 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.3258

Biowin6 (MITI Non-Linear Model): 0.0010

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0592

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): 1.33E-006 Pa (9.96E-009 mm Hg)

Log Koa (): not available

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

Mackay model : 2.26

Octanol/air (Koa) model: not available

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.988

Mackay model : 0.994

Octanol/air (Koa) model: not available

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 5.3324 E-12 cm3/molecule-sec

Half-Life = 2.006 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 24.070 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.991 (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 : 3.136E+004 L/kg (MCI method)

Log Koc: 4.496 (MCI method)

Koc : 246.3 L/kg (Kow method)

Log Koc: 2.391 (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 = 1.966 (BCF = 92.51 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5641 days (HL = 0.2728 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.927 (BCF = 84.61)

Log BAF Arnot-Gobas method (upper trophic) = 1.927 (BAF = 84.61)

log Kow used: 3.48 (estimated)

Volatilization from Water:

Henry LC: 1.26E-011 atm-m3/mole (calculated from VP/WS)

Half-Life from Model River: 9.212E+007 hours (3.838E+006 days)

Half-Life from Model Lake : 1.005E+009 hours (4.187E+007 days)

Removal In Wastewater Treatment:

Total removal: 12.58 percent

Total biodegradation: 0.18 percent

Total sludge adsorption: 12.40 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 0.00983 48.1 1000

Water 8.71 900 1000

Soil 75.8 1.8e+003 1000

Sediment 15.5 8.1e+003 0

Persistence Time: 2.15e+003 hr

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