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CAS Number: 637-27-4

SMILES : O=C(Oc(cccc1)c1)CC

CHEM : Propanoic acid, phenyl ester

MOL FOR: C9 H10 O2

MOL WT : 150.18

------------------------------ 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) = 2.08

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

Boiling Pt (deg C): 215.57 (Adapted Stein & Brown method)

Melting Pt (deg C): -0.50 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.207 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 27.7 (Mean VP of Antoine & Grain methods)

MP (exp database): 20 deg C

BP (exp database): 211 deg C

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

Water Solubility at 25 deg C (mg/L): 1265

log Kow used: 2.08 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 839.48 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 8.60E-005 atm-m3/mole (8.72E+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: 3.234E-005 atm-m3/mole (3.276E+000 Pa-m3/mole)

VP: 0.207 mm Hg (source: MPBPVP)

WS: 1.27E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.08 (KowWin est)

Log Kaw used: -2.454 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.534

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9783

Biowin2 (Non-Linear Model) : 0.9988

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0295 (weeks )

Biowin4 (Primary Survey Model) : 3.8649 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7000

Biowin6 (MITI Non-Linear Model): 0.8437

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6954

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): 25.5 Pa (0.191 mm Hg)

Log Koa (Koawin est ): 4.534

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

Mackay model : 1.18E-007

Octanol/air (Koa) model: 8.39E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.25E-006

Mackay model : 9.42E-006

Octanol/air (Koa) model: 6.72E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 2.4678 E-12 cm3/molecule-sec

Half-Life = 4.334 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 52.011 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

6.84E-006 (Junge-Pankow, Mackay avg)

6.72E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 120 L/kg (MCI method)

Log Koc: 2.079 (MCI method)

Koc : 102.3 L/kg (Kow method)

Log Koc: 2.010 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.102E+000 L/mol-sec

Kb Half-Life at pH 8: 7.278 days

Kb Half-Life at pH 7: 72.775 days

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.040 (BCF = 10.96 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.4729 days (HL = 0.03366 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.762 (BCF = 5.779)

Log BAF Arnot-Gobas method (upper trophic) = 0.762 (BAF = 5.779)

log Kow used: 2.08 (estimated)

Volatilization from Water:

Henry LC: 8.6E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 9.594 hours

Half-Life from Model Lake : 207.4 hours (8.642 days)

Removal In Wastewater Treatment:

Total removal: 6.50 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.16 percent

Total to Air: 4.26 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 6.15 104 1000

Water 24.6 360 1000

Soil 69.1 720 1000

Sediment 0.163 3.24e+003 0

Persistence Time: 415 hr

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