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CAS Number: 35285-68-8

SMILES : O([Na])c1ccc(C(=O)OCC)cc1

CHEM : Benzoic acid, 4-hydroxy-, ethyl ester, sodium salt

MOL FOR: C9 H9 O3 Na1

MOL WT : 188.16

------------------------------ 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) = -0.85

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

Boiling Pt (deg C): 500.15 (Adapted Stein & Brown method)

Melting Pt (deg C): 212.67 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.75E-010 (Modified Grain method)

VP (Pa, 25 deg C) : 3.66E-008 (Modified Grain method)

Subcooled liquid VP: 2.72E-008 mm Hg (25 deg C, Mod-Grain method)

: 3.63E-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): 2.656e+005

log Kow used: -0.85 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1382.4 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Phenols

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

Bond Method : 8.55E-009 atm-m3/mole (8.66E-004 Pa-m3/mole)

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: 2.563E-016 atm-m3/mole (2.597E-011 Pa-m3/mole)

VP: 2.75E-010 mm Hg (source: MPBPVP)

WS: 2.66E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: -0.85 (KowWin est)

Log Kaw used: -6.456 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.606

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9584

Biowin2 (Non-Linear Model) : 0.9964

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0285 (weeks )

Biowin4 (Primary Survey Model) : 3.8766 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7084

Biowin6 (MITI Non-Linear Model): 0.8310

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6534

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): 3.63E-006 Pa (2.72E-008 mm Hg)

Log Koa (Koawin est ): 5.606

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

Mackay model : 0.827

Octanol/air (Koa) model: 9.91E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.968

Mackay model : 0.985

Octanol/air (Koa) model: 7.93E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 8.6132 E-12 cm3/molecule-sec

Half-Life = 1.242 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 14.902 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.976 (Junge-Pankow, Mackay avg)

7.93E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 157.3 L/kg (MCI method)

Log Koc: 2.197 (MCI method)

Koc : 3.599 L/kg (Kow method)

Log Koc: 0.556 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.963E-002 L/mol-sec

Kb Half-Life at pH 8: 202.433 days

Kb Half-Life at pH 7: 5.542 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.297 (BCF = 19.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1139 days (HL = 0.07693 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.168 (BCF = 14.71)

Log BAF Arnot-Gobas method (upper trophic) = 1.168 (BAF = 14.71)

log Kow used: 2.47 (expkow database)

Volatilization from Water:

Henry LC: 8.55E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 9.393E+004 hours (3914 days)

Half-Life from Model Lake : 1.025E+006 hours (4.27E+004 days)

Removal In Wastewater Treatment:

Total removal: 1.85 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.76 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 0.793 29.8 1000

Water 21.2 360 1000

Soil 77.8 720 1000

Sediment 0.169 3.24e+003 0

Persistence Time: 612 hr

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