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CAS Number: 17696-62-7

SMILES : Oc1ccc(C(=O)Oc2ccccc2)cc1

CHEM :

MOL FOR: C13 H10 O3

MOL WT : 214.22

------------------------------ 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) = 3.21

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

Boiling Pt (deg C): 343.19 (Adapted Stein & Brown method)

Melting Pt (deg C): 107.54 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 8.17E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00109 (Modified Grain method)

Subcooled liquid VP: 5.27E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00702 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 253

log Kow used: 3.21 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 75.69 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Phenols

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

Bond Method : 1.34E-009 atm-m3/mole (1.35E-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: 9.102E-009 atm-m3/mole (9.223E-004 Pa-m3/mole)

VP: 8.17E-006 mm Hg (source: MPBPVP)

WS: 253 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.21 (KowWin est)

Log Kaw used: -7.261 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.471

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0636

Biowin2 (Non-Linear Model) : 0.9988

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9444 (weeks )

Biowin4 (Primary Survey Model) : 3.8122 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5568

Biowin6 (MITI Non-Linear Model): 0.5884

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4480

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): 0.00703 Pa (5.27E-005 mm Hg)

Log Koa (Koawin est ): 10.471

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

Mackay model : 0.000427

Octanol/air (Koa) model: 0.00726

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0152

Mackay model : 0.033

Octanol/air (Koa) model: 0.367

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 32.5318 E-12 cm3/molecule-sec

Half-Life = 0.329 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.945 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0241 (Junge-Pankow, Mackay avg)

0.367 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1772 L/kg (MCI method)

Log Koc: 3.248 (MCI method)

Koc : 633.7 L/kg (Kow method)

Log Koc: 2.802 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 6.497E-002 L/mol-sec

Kb Half-Life at pH 8: 123.476 days

Kb Half-Life at pH 7: 3.381 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.787 (BCF = 61.26 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3933 days (HL = 0.04043 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.199 (BCF = 15.8)

Log BAF Arnot-Gobas method (upper trophic) = 1.199 (BAF = 15.8)

log Kow used: 3.21 (estimated)

Volatilization from Water:

Henry LC: 1.34E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.395E+005 hours (2.665E+004 days)

Half-Life from Model Lake : 6.976E+006 hours (2.907E+005 days)

Removal In Wastewater Treatment:

Total removal: 7.93 percent

Total biodegradation: 0.14 percent

Total sludge adsorption: 7.79 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 0.0228 7.89 1000

Water 16.3 360 1000

Soil 82.7 720 1000

Sediment 0.955 3.24e+003 0

Persistence Time: 771 hr

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