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CAS Num: 056423-40-6

SMILES : O=C(OCc(cccc1)c1)C(CC)C

CHEM : Butanoic acid, 2-methyl-, phenylmethyl 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) = 3.48

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

Boiling Pt (deg C): 258.98 (Adapted Stein & Brown method)

Melting Pt (deg C): 21.57 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0168 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.24 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 51.02

log Kow used: 3.48 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 44.104 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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: 8.330E-005 atm-m3/mole (8.440E+000 Pa-m3/mole)

VP: 0.0168 mm Hg (source: MPBPVP)

WS: 51 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.48 (KowWin est)

Log Kaw used: -2.869 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.349

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9583

Biowin2 (Non-Linear Model) : 0.9979

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9365 (weeks )

Biowin4 (Primary Survey Model) : 3.8042 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4689

Biowin6 (MITI Non-Linear Model): 0.5662

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4426

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): 2.23 Pa (0.0167 mm Hg)

Log Koa (Koawin est ): 6.349

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

Mackay model : 1.35E-006

Octanol/air (Koa) model: 5.48E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.87E-005

Mackay model : 0.000108

Octanol/air (Koa) model: 4.39E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 8.5626 E-12 cm3/molecule-sec

Half-Life = 1.249 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 14.990 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

7.82E-005 (Junge-Pankow, Mackay avg)

4.39E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 652.4 L/kg (MCI method)

Log Koc: 2.815 (MCI method)

Koc : 608.7 L/kg (Kow method)

Log Koc: 2.784 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 4.865E-002 L/mol-sec

Kb Half-Life at pH 8: 164.885 days

Kb Half-Life at pH 7: 4.514 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.964 (BCF = 91.95 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.4332 days (HL = 0.03688 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.189 (BCF = 15.47)

Log BAF Arnot-Gobas method (upper trophic) = 1.189 (BAF = 15.47)

log Kow used: 3.48 (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: 12.89 percent

Total biodegradation: 0.18 percent

Total sludge adsorption: 12.38 percent

Total to Air: 0.33 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.14 30 1000

Water 24.4 360 1000

Soil 72.9 720 1000

Sediment 0.598 3.24e+003 0

Persistence Time: 471 hr

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