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CAS Number: 93-99-2

SMILES : O=C(Oc(cccc1)c1)c(cccc2)c2

CHEM : Benzoic acid, phenyl ester

MOL FOR: C13 H10 O2

MOL WT : 198.22

------------------------------ 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) = 3.04

Log Kow (Exper. database match) = 3.59

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

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

Boiling Pt (deg C): 303.90 (Adapted Stein & Brown method)

Melting Pt (deg C): 61.03 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000341 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0454 (Modified Grain method)

MP (exp database): 71 deg C

BP (exp database): 314 deg C

VP (exp database): 1.70E-03 mm Hg (2.27E-001 Pa) at 25 deg C

Subcooled liquid VP: 0.00485 mm Hg (25 deg C, exp database VP )

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

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

Water Solubility at 25 deg C (mg/L): 38.39

log Kow used: 3.59 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 64.329 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.28E-005 atm-m3/mole (1.30E+000 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: 2.317E-006 atm-m3/mole (2.347E-001 Pa-m3/mole)

VP: 0.000341 mm Hg (source: MPBPVP)

WS: 38.4 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.59 (exp database)

Log Kaw used: -3.281 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.871

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0835

Biowin2 (Non-Linear Model) : 0.9996

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9454 (weeks )

Biowin4 (Primary Survey Model) : 3.8005 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5483

Biowin6 (MITI Non-Linear Model): 0.6108

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4900

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): 0.647 Pa (0.00485 mm Hg)

Log Koa (Koawin est ): 6.871

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

Mackay model : 4.64E-006

Octanol/air (Koa) model: 1.82E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000168

Mackay model : 0.000371

Octanol/air (Koa) model: 0.000146

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 3.7884 E-12 cm3/molecule-sec

Half-Life = 2.823 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 33.880 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000269 (Junge-Pankow, Mackay avg)

0.000146 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1379 L/kg (MCI method)

Log Koc: 3.140 (MCI method)

Koc : 700.2 L/kg (Kow method)

Log Koc: 2.845 (Kow method)

Experimental Log Koc: 3.16 (database)

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

Total Kb for pH > 8 at 25 deg C : 4.080E-001 L/mol-sec

Kb Half-Life at pH 8: 19.660 days

Kb Half-Life at pH 7: 196.599 days

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 2.036 (BCF = 108.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1006 days (HL = 0.07932 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.498 (BCF = 31.5)

Log BAF Arnot-Gobas method (upper trophic) = 1.498 (BAF = 31.5)

log Kow used: 3.59 (expkow database)

Volatilization from Water:

Henry LC: 1.28E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 65.84 hours (2.743 days)

Half-Life from Model Lake : 836.3 hours (34.84 days)

Removal In Wastewater Treatment:

Total removal: 15.80 percent

Total biodegradation: 0.20 percent

Total sludge adsorption: 15.00 percent

Total to Air: 0.61 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.45 67.8 1000

Water 23.4 360 1000

Soil 72.1 720 1000

Sediment 1.1 3.24e+003 0

Persistence Time: 481 hr

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