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CAS Num: 000577-16-2

SMILES : c(ccc1C(=O)C)cc1C


MOL FOR: C9 H10 O1

MOL WT : 134.18

------------------------------ 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) = 2.22

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

Boiling Pt (deg C): 209.72 (Adapted Stein & Brown method)

Melting Pt (deg C): 7.85 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.178 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 23.7 (Mean VP of Antoine & Grain methods)

BP (exp database): 214 deg C

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

Water Solubility at 25 deg C (mg/L): 1123

log Kow used: 2.22 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2048.2 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.08E-005 atm-m3/mole (1.10E+000 Pa-m3/mole)

Group Method: 1.17E-005 atm-m3/mole (1.19E+000 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: 2.798E-005 atm-m3/mole (2.836E+000 Pa-m3/mole)

VP: 0.178 mm Hg (source: MPBPVP)

WS: 1.12E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.22 (KowWin est)

Log Kaw used: -3.355 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.575

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7452

Biowin2 (Non-Linear Model) : 0.7734

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8053 (weeks )

Biowin4 (Primary Survey Model) : 3.5634 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5054

Biowin6 (MITI Non-Linear Model): 0.5727

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.3889

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): 22 Pa (0.165 mm Hg)

Log Koa (Koawin est ): 5.575

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

Mackay model : 1.36E-007

Octanol/air (Koa) model: 9.23E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.93E-006

Mackay model : 1.09E-005

Octanol/air (Koa) model: 7.38E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 4.8782 E-12 cm3/molecule-sec

Half-Life = 2.193 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 26.311 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

7.92E-006 (Junge-Pankow, Mackay avg)

7.38E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 84.88 L/kg (MCI method)

Log Koc: 1.929 (MCI method)

Koc : 223.2 L/kg (Kow method)

Log Koc: 2.349 (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 v3.00):

Log BCF from regression-based method = 0.547 (BCF = 3.526 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.4048 days (HL = 0.3937 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.207 (BCF = 16.1)

Log BAF Arnot-Gobas method (upper trophic) = 1.207 (BAF = 16.1)

log Kow used: 2.22 (estimated)

Volatilization from Water:

Henry LC: 1.17E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 59.15 hours (2.464 days)

Half-Life from Model Lake : 742.4 hours (30.93 days)

Removal In Wastewater Treatment:

Total removal: 3.14 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.40 percent

Total to Air: 0.65 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.41 52.6 1000

Water 27.8 360 1000

Soil 68.6 720 1000

Sediment 0.146 3.24e+003 0

Persistence Time: 442 hr

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