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CAS Number: 179125-68-9

SMILES : Cc1ccc(cc1)C2C(C(=O)c3ccccc3O2)(C)O

CHEM :

MOL FOR: C17 H16 O3

MOL WT : 268.31

------------------------------ 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) = 2.74

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

Boiling Pt (deg C): 403.96 (Adapted Stein & Brown method)

Melting Pt (deg C): 152.92 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 7.02E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 9.36E-007 (Modified Grain method)

Subcooled liquid VP: 1.42E-007 mm Hg (25 deg C, Mod-Grain method)

: 1.89E-005 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 276.9

log Kow used: 2.74 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 183.51 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Ketone alcohols

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

Bond Method : 4.72E-009 atm-m3/mole (4.78E-004 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: 8.950E-012 atm-m3/mole (9.069E-007 Pa-m3/mole)

VP: 7.02E-009 mm Hg (source: MPBPVP)

WS: 277 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.74 (KowWin est)

Log Kaw used: -6.715 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.455

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6293

Biowin2 (Non-Linear Model) : 0.4620

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2387 (months )

Biowin4 (Primary Survey Model) : 3.2936 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3924

Biowin6 (MITI Non-Linear Model): 0.2469

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.8937

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): 1.89E-005 Pa (1.42E-007 mm Hg)

Log Koa (Koawin est ): 9.455

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

Mackay model : 0.158

Octanol/air (Koa) model: 0.0007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.851

Mackay model : 0.927

Octanol/air (Koa) model: 0.053

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 72.6874 E-12 cm3/molecule-sec

Half-Life = 0.147 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.766 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.889 (Junge-Pankow, Mackay avg)

0.053 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 266.1 L/kg (MCI method)

Log Koc: 2.425 (MCI method)

Koc : 190.9 L/kg (Kow method)

Log Koc: 2.281 (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 = 0.889 (BCF = 7.745 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2850 days (HL = 0.5187 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.658 (BCF = 45.51)

Log BAF Arnot-Gobas method (upper trophic) = 1.658 (BAF = 45.51)

log Kow used: 2.74 (estimated)

Volatilization from Water:

Henry LC: 4.72E-009 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.032E+005 hours (8466 days)

Half-Life from Model Lake : 2.217E+006 hours (9.236E+004 days)

Removal In Wastewater Treatment:

Total removal: 4.00 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 3.89 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 0.0622 3.53 1000

Water 15 1.44e+003 1000

Soil 84.7 2.88e+003 1000

Sediment 0.244 1.3e+004 0

Persistence Time: 1.8e+003 hr

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