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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