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CAS Num: 002090-05-3

SMILES : c1ccccc1C(=O)O

CHEM : Benzoic acid, calcium salt


MOL WT : 122.12

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 1.87

Log Kow (Exper. database match) = 1.87

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 249.51 (Adapted Stein & Brown method)

Melting Pt (deg C): 48.85 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00298 (Modified Grain method)

VP (Pa, 25 deg C) : 0.397 (Modified Grain method)

MP (exp database): 122.4 deg C

BP (exp database): 249.2 deg C

VP (exp database): 7.00E-04 mm Hg (9.33E-002 Pa) at 25 deg C

Subcooled liquid VP: 0.00643 mm Hg (25 deg C, exp database VP )

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

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 2493

log Kow used: 1.87 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 3400 mg/L (25 deg C)


Water Sol (Exper. database match) = 3400 mg/L (18 deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1491.2 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 : 1.08E-007 atm-m3/mole (1.10E-002 Pa-m3/mole)

Group Method: 4.55E-008 atm-m3/mole (4.62E-003 Pa-m3/mole)

Exper Database: 3.81E-08 atm-m3/mole (3.86E-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: 1.921E-007 atm-m3/mole (1.946E-002 Pa-m3/mole)

VP: 0.00298 mm Hg (source: MPBPVP)

WS: 2.49E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.87 (exp database)

Log Kaw used: -5.808 (exp database)

Log Koa (KOAWIN v1.10 estimate): 7.678

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9944

Biowin2 (Non-Linear Model) : 0.9959

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0392 (weeks )

Biowin4 (Primary Survey Model) : 3.6842 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7669

Biowin6 (MITI Non-Linear Model): 0.8855

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8427

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): 0.857 Pa (0.00643 mm Hg)

Log Koa (Koawin est ): 7.678

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

Mackay model : 3.5E-006

Octanol/air (Koa) model: 1.17E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000126

Mackay model : 0.00028

Octanol/air (Koa) model: 0.000935

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 1.2420 E-12 cm3/molecule-sec

Half-Life = 8.612 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 103.345 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000203 (Junge-Pankow, Mackay avg)

0.000935 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 16.55 L/kg (MCI method)

Log Koc: 1.219 (MCI method)

Koc : 15.49 L/kg (Kow method)

Log Koc: 1.190 (Kow method)

Experimental Log Koc: 1.5 (database)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9745 days (HL = 0.106 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.814 (BCF = 6.514)

Log BAF Arnot-Gobas method (upper trophic) = 0.814 (BAF = 6.514)

log Kow used: 1.87 (expkow database)

Volatilization from Water:

Henry LC: 3.81E-008 atm-m3/mole (Henry experimental database)

Half-Life from Model River: 1.698E+004 hours (707.6 days)

Half-Life from Model Lake : 1.854E+005 hours (7723 days)

Removal In Wastewater Treatment:

Total removal: 2.14 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.05 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 0.694 207 1000

Water 28.6 360 1000

Soil 70.6 720 1000

Sediment 0.0723 3.24e+003 0

Persistence Time: 621 hr

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