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CAS Number: 26103-97-9

SMILES : CC(C)CC(=O)c1c(cc(cc1O)O)O

CHEM :

MOL FOR: C11 H14 O4

MOL WT : 210.23

------------------------------ 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) = 3.19

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

Boiling Pt (deg C): 364.69 (Adapted Stein & Brown method)

Melting Pt (deg C): 146.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.48E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 3.3E-005 (Modified Grain method)

Subcooled liquid VP: 4.27E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000569 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 279.7

log Kow used: 3.19 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 45329 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols, Poly

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

Bond Method : 4.10E-011 atm-m3/mole (4.15E-006 Pa-m3/mole)

Group Method: 6.89E-017 atm-m3/mole (6.99E-012 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: 2.453E-010 atm-m3/mole (2.485E-005 Pa-m3/mole)

VP: 2.48E-007 mm Hg (source: MPBPVP)

WS: 280 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.19 (KowWin est)

Log Kaw used: -8.776 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 11.966

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0017

Biowin2 (Non-Linear Model) : 0.9086

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8812 (weeks )

Biowin4 (Primary Survey Model) : 3.6413 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4131

Biowin6 (MITI Non-Linear Model): 0.3462

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1965

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): 0.000569 Pa (4.27E-006 mm Hg)

Log Koa (Koawin est ): 11.966

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

Mackay model : 0.00527

Octanol/air (Koa) model: 0.227

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.16

Mackay model : 0.297

Octanol/air (Koa) model: 0.948

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 209.1822 E-12 cm3/molecule-sec

Half-Life = 0.051 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.614 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.228 (Junge-Pankow, Mackay avg)

0.948 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 609.5 L/kg (MCI method)

Log Koc: 2.785 (MCI method)

Koc : 2431 L/kg (Kow method)

Log Koc: 3.386 (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 = 1.185 (BCF = 15.3 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.2668 days (HL = 0.00541 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.798 (BCF = 6.279)

Log BAF Arnot-Gobas method (upper trophic) = 0.798 (BAF = 6.279)

log Kow used: 3.19 (estimated)

Volatilization from Water:

Henry LC: 4.1E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.071E+007 hours (8.627E+005 days)

Half-Life from Model Lake : 2.259E+008 hours (9.411E+006 days)

Removal In Wastewater Treatment:

Total removal: 7.67 percent

Total biodegradation: 0.14 percent

Total sludge adsorption: 7.53 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 0.000875 1.23 1000

Water 16.6 360 1000

Soil 83 720 1000

Sediment 0.385 3.24e+003 0

Persistence Time: 775 hr

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