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CAS Num: 024817-51-4

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

CHEM : Butanoic acid, 2-methyl-, 2-phenylethyl ester

MOL FOR: C13 H18 O2

MOL WT : 206.29

------------------------------ 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) = 3.97

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

Boiling Pt (deg C): 275.55 (Adapted Stein & Brown method)

Melting Pt (deg C): 24.45 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0068 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 0.907 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 16.47

log Kow used: 3.97 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 13.742 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 4.40E-005 atm-m3/mole (4.45E+000 Pa-m3/mole)

Group Method: 1.44E-005 atm-m3/mole (1.46E+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: 1.121E-004 atm-m3/mole (1.136E+001 Pa-m3/mole)

VP: 0.0068 mm Hg (source: MPBPVP)

WS: 16.5 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.97 (KowWin est)

Log Kaw used: -2.745 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.715

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0063

Biowin2 (Non-Linear Model) : 0.9986

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8307 (weeks )

Biowin4 (Primary Survey Model) : 3.7154 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4765

Biowin6 (MITI Non-Linear Model): 0.5722

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3542

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): 0.944 Pa (0.00708 mm Hg)

Log Koa (Koawin est ): 6.715

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

Mackay model : 3.18E-006

Octanol/air (Koa) model: 1.27E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000115

Mackay model : 0.000254

Octanol/air (Koa) model: 0.000102

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 10.0551 E-12 cm3/molecule-sec

Half-Life = 1.064 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 12.765 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000184 (Junge-Pankow, Mackay avg)

0.000102 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1189 L/kg (MCI method)

Log Koc: 3.075 (MCI method)

Koc : 1136 L/kg (Kow method)

Log Koc: 3.055 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.791E-002 L/mol-sec

Kb Half-Life at pH 8: 1.226 years

Kb Half-Life at pH 7: 12.260 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.288 (BCF = 193.9 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1160 days (HL = 0.07656 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.508 (BCF = 32.21)

Log BAF Arnot-Gobas method (upper trophic) = 1.508 (BAF = 32.21)

log Kow used: 3.97 (estimated)

Volatilization from Water:

Henry LC: 1.44E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 59.86 hours (2.494 days)

Half-Life from Model Lake : 773.5 hours (32.23 days)

Removal In Wastewater Treatment:

Total removal: 29.19 percent

Total biodegradation: 0.31 percent

Total sludge adsorption: 28.31 percent

Total to Air: 0.57 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.98 25.5 1000

Water 23.7 360 1000

Soil 73.4 720 1000

Sediment 0.973 3.24e+003 0

Persistence Time: 468 hr

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