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CAS Num: 010031-93-3

SMILES : c(ccc1CCCC(=O)OCC)cc1

CHEM : BENZENEBUTANOIC ACID, ETHYL ESTER

MOL FOR: C12 H16 O2

MOL WT : 192.26

------------------------------ 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) = 3.55

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

Boiling Pt (deg C): 269.08 (Adapted Stein & Brown method)

Melting Pt (deg C): 32.02 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00859 (Modified Grain method)

VP (Pa, 25 deg C) : 1.14 (Modified Grain method)

Subcooled liquid VP: 0.00992 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 44.15

log Kow used: 3.55 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 26.317 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 3.31E-005 atm-m3/mole (3.36E+000 Pa-m3/mole)

Group Method: 6.58E-006 atm-m3/mole (6.67E-001 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: 4.922E-005 atm-m3/mole (4.987E+000 Pa-m3/mole)

VP: 0.00859 mm Hg (source: MPBPVP)

WS: 44.1 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.55 (KowWin est)

Log Kaw used: -2.869 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.419

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0130

Biowin2 (Non-Linear Model) : 0.9988

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8617 (weeks )

Biowin4 (Primary Survey Model) : 3.7357 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6180

Biowin6 (MITI Non-Linear Model): 0.7695

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6256

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): 1.32 Pa (0.00992 mm Hg)

Log Koa (Koawin est ): 6.419

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

Mackay model : 2.27E-006

Octanol/air (Koa) model: 6.44E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 8.19E-005

Mackay model : 0.000181

Octanol/air (Koa) model: 5.15E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 9.4248 E-12 cm3/molecule-sec

Half-Life = 1.135 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 13.619 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000132 (Junge-Pankow, Mackay avg)

5.15E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 726.2 L/kg (MCI method)

Log Koc: 2.861 (MCI method)

Koc : 665.5 L/kg (Kow method)

Log Koc: 2.823 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 6.266E-002 L/mol-sec

Kb Half-Life at pH 8: 128.021 days

Kb Half-Life at pH 7: 3.505 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.012 (BCF = 102.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.2381 days (HL = 0.0578 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.371 (BCF = 23.51)

Log BAF Arnot-Gobas method (upper trophic) = 1.371 (BAF = 23.51)

log Kow used: 3.55 (estimated)

Volatilization from Water:

Henry LC: 6.58E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 124.8 hours (5.2 days)

Half-Life from Model Lake : 1478 hours (61.57 days)

Removal In Wastewater Treatment:

Total removal: 14.52 percent

Total biodegradation: 0.19 percent

Total sludge adsorption: 14.00 percent

Total to Air: 0.32 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2 27.2 1000

Water 24.3 360 1000

Soil 73 720 1000

Sediment 0.654 3.24e+003 0

Persistence Time: 471 hr

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