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CAS Num: 055066-56-3

SMILES : O=C(Oc(ccc(c1)C)c1)CC(C)C

CHEM : Butanoic acid, 3-methyl-, 4-methylphenyl 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) = 3.54

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

Boiling Pt (deg C): 258.97 (Adapted Stein & Brown method)

Melting Pt (deg C): 27.83 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0158 (Modified Grain method)

VP (Pa, 25 deg C) : 2.11 (Modified Grain method)

Subcooled liquid VP: 0.0168 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 45.68

log Kow used: 3.54 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 45.304 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.67E-004 atm-m3/mole (1.70E+001 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: 8.750E-005 atm-m3/mole (8.866E+000 Pa-m3/mole)

VP: 0.0158 mm Hg (source: MPBPVP)

WS: 45.7 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.54 (KowWin est)

Log Kaw used: -2.166 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.706

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8849

Biowin2 (Non-Linear Model) : 0.9929

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8397 (weeks )

Biowin4 (Primary Survey Model) : 3.7308 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5578

Biowin6 (MITI Non-Linear Model): 0.6406

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0446

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): 2.24 Pa (0.0168 mm Hg)

Log Koa (Koawin est ): 5.706

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

Mackay model : 1.34E-006

Octanol/air (Koa) model: 1.25E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.84E-005

Mackay model : 0.000107

Octanol/air (Koa) model: 9.98E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 6.9518 E-12 cm3/molecule-sec

Half-Life = 1.539 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 18.463 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

7.78E-005 (Junge-Pankow, Mackay avg)

9.98E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 537.8 L/kg (MCI method)

Log Koc: 2.731 (MCI method)

Koc : 657 L/kg (Kow method)

Log Koc: 2.818 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.217E-001 L/mol-sec

Kb Half-Life at pH 8: 65.915 days

Kb Half-Life at pH 7: 1.805 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.001 (BCF = 100.1 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6517 days (HL = 0.223 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.874 (BCF = 74.76)

Log BAF Arnot-Gobas method (upper trophic) = 1.874 (BAF = 74.76)

log Kow used: 3.54 (estimated)

Volatilization from Water:

Henry LC: 0.000167 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6.276 hours

Half-Life from Model Lake : 184.7 hours (7.697 days)

Removal In Wastewater Treatment:

Total removal: 20.08 percent

Total biodegradation: 0.18 percent

Total sludge adsorption: 13.30 percent

Total to Air: 6.60 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.55 36.9 1000

Water 20.5 360 1000

Soil 75.6 720 1000

Sediment 0.427 3.24e+003 0

Persistence Time: 426 hr

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