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CAS Num: 000122-79-2

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

CHEM : Acetic acid, phenyl ester

MOL FOR: C8 H8 O2

MOL WT : 136.15

------------------------------ 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) = 1.59

Log Kow (Exper. database match) = 1.49

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

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

Boiling Pt (deg C): 195.93 (Adapted Stein & Brown method)

Melting Pt (deg C): -11.87 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.44 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 58.7 (Mean VP of Antoine & Grain methods)

MP (exp database): -30 deg C

BP (exp database): 196 deg C

VP (exp database): 3.98E-01 mm Hg (5.31E+001 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 4639

log Kow used: 1.49 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2620.9 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 6.48E-005 atm-m3/mole (6.57E+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: 1.699E-005 atm-m3/mole (1.722E+000 Pa-m3/mole)

VP: 0.44 mm Hg (source: MPBPVP)

WS: 4.64E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.49 (exp database)

Log Kaw used: -2.577 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.067

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9850

Biowin2 (Non-Linear Model) : 0.9990

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0605 (weeks )

Biowin4 (Primary Survey Model) : 3.8852 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6923

Biowin6 (MITI Non-Linear Model): 0.8404

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6694

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): 53.1 Pa (0.398 mm Hg)

Log Koa (Koawin est ): 4.067

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

Mackay model : 5.65E-008

Octanol/air (Koa) model: 2.86E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.04E-006

Mackay model : 4.52E-006

Octanol/air (Koa) model: 2.29E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 2.0531 E-12 cm3/molecule-sec

Half-Life = 5.210 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 62.516 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

3.28E-006 (Junge-Pankow, Mackay avg)

2.29E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 62.9 L/kg (MCI method)

Log Koc: 1.799 (MCI method)

Koc : 48.27 L/kg (Kow method)

Log Koc: 1.684 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.306E+000 L/mol-sec

Kb Half-Life at pH 8: 6.143 days

Kb Half-Life at pH 7: 61.430 days

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.650 (BCF = 4.468 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.6427 days (HL = 0.02277 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.352 (BCF = 2.249)

Log BAF Arnot-Gobas method (upper trophic) = 0.352 (BAF = 2.249)

log Kow used: 1.49 (expkow database)

Volatilization from Water:

Henry LC: 6.48E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 11.73 hours

Half-Life from Model Lake : 225.8 hours (9.41 days)

Removal In Wastewater Treatment:

Total removal: 5.23 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.82 percent

Total to Air: 3.31 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 6.81 125 1000

Water 27.5 360 1000

Soil 65.6 720 1000

Sediment 0.121 3.24e+003 0

Persistence Time: 401 hr

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