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CAS Number: 4247-02-3

SMILES : Oc1ccc(C(=O)OCC(C)C)cc1


MOL FOR: C11 H14 O3

MOL WT : 194.23

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 3.40

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

Boiling Pt (deg C): 291.25 (Adapted Stein & Brown method)

Melting Pt (deg C): 72.95 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000381 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0508 (Modified Grain method)

Subcooled liquid VP: 0.00108 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 223.7

log Kow used: 3.40 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 222.68 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:



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

Bond Method : 8.45E-009 atm-m3/mole (8.56E-004 Pa-m3/mole)

Group Method: 7.22E-009 atm-m3/mole (7.31E-004 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: 4.353E-007 atm-m3/mole (4.410E-002 Pa-m3/mole)

VP: 0.000381 mm Hg (source: MPBPVP)

WS: 224 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.40 (KowWin est)

Log Kaw used: -6.462 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.862

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9451

Biowin2 (Non-Linear Model) : 0.9947

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9665 (weeks )

Biowin4 (Primary Survey Model) : 3.8362 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5747

Biowin6 (MITI Non-Linear Model): 0.6687

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4079

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): 0.144 Pa (0.00108 mm Hg)

Log Koa (Koawin est ): 9.862

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

Mackay model : 2.08E-005

Octanol/air (Koa) model: 0.00179

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000752

Mackay model : 0.00166

Octanol/air (Koa) model: 0.125

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 15.4725 E-12 cm3/molecule-sec

Half-Life = 0.691 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 8.296 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00121 (Junge-Pankow, Mackay avg)

0.125 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 439.3 L/kg (MCI method)

Log Koc: 2.643 (MCI method)

Koc : 807.2 L/kg (Kow method)

Log Koc: 2.907 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.277E-003 L/mol-sec

Kb Half-Life at pH 8: 6.702 years

Kb Half-Life at pH 7: 67.018 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.908 (BCF = 80.91 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.2636 days (HL = 0.0545 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.334 (BCF = 21.56)

Log BAF Arnot-Gobas method (upper trophic) = 1.334 (BAF = 21.56)

log Kow used: 3.40 (estimated)

Volatilization from Water:

Henry LC: 7.22E-009 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.13E+005 hours (4709 days)

Half-Life from Model Lake : 1.233E+006 hours (5.138E+004 days)

Removal In Wastewater Treatment:

Total removal: 10.95 percent

Total biodegradation: 0.17 percent

Total sludge adsorption: 10.78 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 0.115 16.6 1000

Water 17.5 360 1000

Soil 82.1 720 1000

Sediment 0.309 3.24e+003 0

Persistence Time: 734 hr

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