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CAS Num: 000607-88-5

SMILES : O=C(Oc(ccc(c1)C)c1)c(c(O)ccc2)c2

CHEM : Benzoic acid, 2-hydroxy-, 4-methylphenyl ester

MOL FOR: C14 H12 O3

MOL WT : 228.25

------------------------------ 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) = 4.37

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

Boiling Pt (deg C): 354.86 (Adapted Stein & Brown method)

Melting Pt (deg C): 118.60 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.12E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000416 (Modified Grain method)

Subcooled liquid VP: 2.64E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00352 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 22.02

log Kow used: 4.37 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 24.056 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Phenols

Salicylates

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

Bond Method : 1.85E-006 atm-m3/mole (1.88E-001 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: 4.255E-008 atm-m3/mole (4.312E-003 Pa-m3/mole)

VP: 3.12E-006 mm Hg (source: MPBPVP)

WS: 22 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.37 (KowWin est)

Log Kaw used: -4.121 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.491

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9835

Biowin2 (Non-Linear Model) : 0.9952

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8165 (weeks )

Biowin4 (Primary Survey Model) : 3.7185 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5483

Biowin6 (MITI Non-Linear Model): 0.5348

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0466

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): 0.00352 Pa (2.64E-005 mm Hg)

Log Koa (Koawin est ): 8.491

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

Mackay model : 0.000852

Octanol/air (Koa) model: 7.6E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0299

Mackay model : 0.0638

Octanol/air (Koa) model: 0.00605

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 34.3957 E-12 cm3/molecule-sec

Half-Life = 0.311 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.732 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0468 (Junge-Pankow, Mackay avg)

0.00605 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2901 L/kg (MCI method)

Log Koc: 3.462 (MCI method)

Koc : 2777 L/kg (Kow method)

Log Koc: 3.444 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.727E-001 L/mol-sec

Kb Half-Life at pH 8: 29.416 days

Kb Half-Life at pH 7: 294.159 days

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.549 (BCF = 353.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6468 days (HL = 0.2255 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.967 (BCF = 92.72)

Log BAF Arnot-Gobas method (upper trophic) = 1.967 (BAF = 92.72)

log Kow used: 4.37 (estimated)

Volatilization from Water:

Henry LC: 1.85E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 479.7 hours (19.99 days)

Half-Life from Model Lake : 5359 hours (223.3 days)

Removal In Wastewater Treatment:

Total removal: 49.09 percent

Total biodegradation: 0.47 percent

Total sludge adsorption: 48.57 percent

Total to Air: 0.05 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.663 7.46 1000

Water 23.7 360 1000

Soil 73.4 720 1000

Sediment 2.18 3.24e+003 0

Persistence Time: 479 hr

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