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CAS Number: 1438-90-0

SMILES : CCC(=O)C(=O)c1ccco1

CHEM :

MOL FOR: C8 H8 O3

MOL WT : 152.15

------------------------------ 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) = 0.72

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

Boiling Pt (deg C): 232.74 (Adapted Stein & Brown method)

Melting Pt (deg C): 35.62 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0515 (Modified Grain method)

VP (Pa, 25 deg C) : 6.87 (Modified Grain method)

Subcooled liquid VP: 0.0642 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1.79e+004

log Kow used: 0.72 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 4888.4 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Neutral Organics

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

Bond Method : 5.17E-008 atm-m3/mole (5.24E-003 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: 5.760E-007 atm-m3/mole (5.836E-002 Pa-m3/mole)

VP: 0.0515 mm Hg (source: MPBPVP)

WS: 1.79E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.72 (KowWin est)

Log Kaw used: -5.675 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.395

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6751

Biowin2 (Non-Linear Model) : 0.7002

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8629 (weeks )

Biowin4 (Primary Survey Model) : 3.6282 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3340

Biowin6 (MITI Non-Linear Model): 0.2578

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4962

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): 8.56 Pa (0.0642 mm Hg)

Log Koa (Koawin est ): 6.395

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

Mackay model : 3.5E-007

Octanol/air (Koa) model: 6.1E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.27E-005

Mackay model : 2.8E-005

Octanol/air (Koa) model: 4.88E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 38.1503 E-12 cm3/molecule-sec

Half-Life = 0.280 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.364 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

2.03E-005 (Junge-Pankow, Mackay avg)

4.88E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 10 L/kg (MCI method)

Log Koc: 1.000 (MCI method)

Koc : 7.325 L/kg (Kow method)

Log Koc: 0.865 (Kow method)

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

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9936 days (HL = 0.1015 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.128 (BCF = 1.342)

Log BAF Arnot-Gobas method (upper trophic) = 0.128 (BAF = 1.342)

log Kow used: 0.72 (estimated)

Volatilization from Water:

Henry LC: 5.17E-008 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.397E+004 hours (582.1 days)

Half-Life from Model Lake : 1.525E+005 hours (6354 days)

Removal In Wastewater Treatment:

Total removal: 1.87 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.78 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 0.466 6.73 1000

Water 35.8 360 1000

Soil 63.6 720 1000

Sediment 0.0806 3.24e+003 0

Persistence Time: 457 hr

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