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CAS Num: 000118-58-1

SMILES : O=C(OCc(cccc1)c1)c(c(O)ccc2)c2

CHEM : Benzoic acid, 2-hydroxy-, phenylmethyl 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) = 4.31

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

Boiling Pt (deg C): 354.87 (Adapted Stein & Brown method)

Melting Pt (deg C): 115.48 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.8E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0024 (Modified Grain method)

MP (exp database): 130.5 deg C

BP (exp database): 320 deg C

Subcooled liquid VP: 0.000205 mm Hg (25 deg C, Mod-Grain method)

: 0.0274 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 24.59

log Kow used: 4.31 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 23.419 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:




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

Bond Method : 3.67E-007 atm-m3/mole (3.72E-002 Pa-m3/mole)

Group Method: 2.87E-011 atm-m3/mole (2.91E-006 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: 2.198E-007 atm-m3/mole (2.228E-002 Pa-m3/mole)

VP: 1.8E-005 mm Hg (source: MPBPVP)

WS: 24.6 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.31 (KowWin est)

Log Kaw used: -4.824 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.134

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0570

Biowin2 (Non-Linear Model) : 0.9986

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9134 (weeks )

Biowin4 (Primary Survey Model) : 3.7920 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4593

Biowin6 (MITI Non-Linear Model): 0.4570

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4406

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.0273 Pa (0.000205 mm Hg)

Log Koa (Koawin est ): 9.134

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

Mackay model : 0.00011

Octanol/air (Koa) model: 0.000334

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00395

Mackay model : 0.0087

Octanol/air (Koa) model: 0.026

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 17.2530 E-12 cm3/molecule-sec

Half-Life = 0.620 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.439 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00633 (Junge-Pankow, Mackay avg)

0.026 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3295 L/kg (MCI method)

Log Koc: 3.518 (MCI method)

Koc : 2572 L/kg (Kow method)

Log Koc: 3.410 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.264E-001 L/mol-sec

Kb Half-Life at pH 8: 63.443 days

Kb Half-Life at pH 7: 1.737 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.512 (BCF = 324.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.4283 days (HL = 0.0373 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.220 (BCF = 16.59)

Log BAF Arnot-Gobas method (upper trophic) = 1.220 (BAF = 16.59)

log Kow used: 4.31 (estimated)

Volatilization from Water:

Henry LC: 3.67E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2412 hours (100.5 days)

Half-Life from Model Lake : 2.644E+004 hours (1102 days)

Removal In Wastewater Treatment:

Total removal: 45.81 percent

Total biodegradation: 0.44 percent

Total sludge adsorption: 45.36 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.01 14.9 1000

Water 22.5 360 1000

Soil 74.2 720 1000

Sediment 2.33 3.24e+003 0

Persistence Time: 513 hr

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