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CAS Number: 26537-19-9

SMILES : CC(C)(C)c1ccc(cc1)C(=O)OC

CHEM : methyl 4-tert-butylbenzoate

MOL FOR: C12 H16 O2

MOL WT : 192.26

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 3.74

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

Boiling Pt (deg C): 252.15 (Adapted Stein & Brown method)

Melting Pt (deg C): 34.55 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0195 (Modified Grain method)

VP (Pa, 25 deg C) : 2.61 (Modified Grain method)

Subcooled liquid VP: 0.0238 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 30.78

log Kow used: 3.74 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 88.693 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 8.96E-005 atm-m3/mole (9.08E+000 Pa-m3/mole)

Group Method: 3.97E-005 atm-m3/mole (4.02E+000 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: 1.603E-004 atm-m3/mole (1.624E+001 Pa-m3/mole)

VP: 0.0195 mm Hg (source: MPBPVP)

WS: 30.8 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.74 (KowWin est)

Log Kaw used: -2.436 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.176

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6463

Biowin2 (Non-Linear Model) : 0.9331

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7024 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6459 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5860

Biowin6 (MITI Non-Linear Model): 0.5936

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0263

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): 3.17 Pa (0.0238 mm Hg)

Log Koa (Koawin est ): 6.176

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

Mackay model : 9.45E-007

Octanol/air (Koa) model: 3.68E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.41E-005

Mackay model : 7.56E-005

Octanol/air (Koa) model: 2.94E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 2.0996 E-12 cm3/molecule-sec

Half-Life = 5.094 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 61.132 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

5.49E-005 (Junge-Pankow, Mackay avg)

2.94E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 461.4 L/kg (MCI method)

Log Koc: 2.664 (MCI method)

Koc : 847.6 L/kg (Kow method)

Log Koc: 2.928 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.936E-002 L/mol-sec

Kb Half-Life at pH 8: 1.135 years

Kb Half-Life at pH 7: 11.347 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.133 (BCF = 135.9 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3221 days (HL = 0.4763 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.174 (BCF = 149.2)

Log BAF Arnot-Gobas method (upper trophic) = 2.174 (BAF = 149.2)

log Kow used: 3.74 (estimated)

Volatilization from Water:

Henry LC: 3.97E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 21.86 hours

Half-Life from Model Lake : 354.8 hours (14.78 days)

Removal In Wastewater Treatment:

Total removal: 21.26 percent

Total biodegradation: 0.23 percent

Total sludge adsorption: 19.32 percent

Total to Air: 1.70 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.55 122 1000

Water 17.3 900 1000

Soil 79.8 1.8e+003 1000

Sediment 0.441 8.1e+003 0

Persistence Time: 988 hr

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