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CAS Num: 006939-75-9

SMILES : CC(=O)CCC(=O)OCc1ccccc1

CHEM :

MOL FOR: C12 H14 O3

MOL WT : 206.24

------------------------------ 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) = 1.50

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

Boiling Pt (deg C): 299.54 (Adapted Stein & Brown method)

Melting Pt (deg C): 65.88 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000828 (Modified Grain method)

VP (Pa, 25 deg C) : 0.11 (Modified Grain method)

Subcooled liquid VP: 0.002 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 2109

log Kow used: 1.50 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1107.7 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.26E-008 atm-m3/mole (1.28E-003 Pa-m3/mole)

Group Method: 2.81E-010 atm-m3/mole (2.85E-005 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: 1.065E-007 atm-m3/mole (1.080E-002 Pa-m3/mole)

VP: 0.000828 mm Hg (source: MPBPVP)

WS: 2.11E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.50 (KowWin est)

Log Kaw used: -6.288 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.788

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9585

Biowin2 (Non-Linear Model) : 0.9960

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8831 (weeks )

Biowin4 (Primary Survey Model) : 3.7618 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6447

Biowin6 (MITI Non-Linear Model): 0.7696

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3221

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): 0.267 Pa (0.002 mm Hg)

Log Koa (Koawin est ): 7.788

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

Mackay model : 1.13E-005

Octanol/air (Koa) model: 1.51E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000406

Mackay model : 0.000899

Octanol/air (Koa) model: 0.0012

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 8.4323 E-12 cm3/molecule-sec

Half-Life = 1.268 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 15.221 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000653 (Junge-Pankow, Mackay avg)

0.0012 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 82.71 L/kg (MCI method)

Log Koc: 1.918 (MCI method)

Koc : 76.7 L/kg (Kow method)

Log Koc: 1.885 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.495E-001 L/mol-sec

Kb Half-Life at pH 8: 53.652 days

Kb Half-Life at pH 7: 1.469 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 0.660 (BCF = 4.567 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.2862 days (HL = 0.005174 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.172 (BCF = 1.487)

Log BAF Arnot-Gobas method (upper trophic) = 0.172 (BAF = 1.487)

log Kow used: 1.50 (estimated)

Volatilization from Water:

Henry LC: 2.81E-010 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.992E+006 hours (1.247E+005 days)

Half-Life from Model Lake : 3.264E+007 hours (1.36E+006 days)

Removal In Wastewater Treatment:

Total removal: 1.97 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.88 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 0.00518 30.4 1000

Water 20 360 1000

Soil 79.9 720 1000

Sediment 0.103 3.24e+003 0

Persistence Time: 738 hr

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