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CAS Number: 188038-97-3

SMILES : CCCCCCC(CCCC)COC(=O)c1ccccc1

CHEM : 2-butyloctyl benzoate

MOL FOR: C19 H30 O2

MOL WT : 290.45

------------------------------ 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) = 7.16

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

Boiling Pt (deg C): 356.52 (Adapted Stein & Brown method)

Melting Pt (deg C): 89.50 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.21E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00295 (Modified Grain method)

Subcooled liquid VP: 9.24E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.0123 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.01078

log Kow used: 7.16 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.015465 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 7.83E-004 atm-m3/mole (7.94E+001 Pa-m3/mole)

Group Method: 9.30E-004 atm-m3/mole (9.42E+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: 7.835E-004 atm-m3/mole (7.939E+001 Pa-m3/mole)

VP: 2.21E-005 mm Hg (source: MPBPVP)

WS: 0.0108 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.16 (KowWin est)

Log Kaw used: -1.495 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.655

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1284

Biowin2 (Non-Linear Model) : 0.9998

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.3162 (days-weeks )

Biowin4 (Primary Survey Model) : 4.2007 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6278

Biowin6 (MITI Non-Linear Model): 0.7295

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0224

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): 0.0123 Pa (9.24E-005 mm Hg)

Log Koa (Koawin est ): 8.655

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

Mackay model : 0.000244

Octanol/air (Koa) model: 0.000111

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00872

Mackay model : 0.0191

Octanol/air (Koa) model: 0.0088

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 17.1890 E-12 cm3/molecule-sec

Half-Life = 0.622 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 7.467 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0139 (Junge-Pankow, Mackay avg)

0.0088 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4.559E+004 L/kg (MCI method)

Log Koc: 4.659 (MCI method)

Koc : 6.606E+004 L/kg (Kow method)

Log Koc: 4.820 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.058E-002 L/mol-sec

Kb Half-Life at pH 8: 1.067 years

Kb Half-Life at pH 7: 10.671 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 3.451 (BCF = 2823 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.0431 days (HL = 1.104 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.062 (BCF = 115.3)

Log BAF Arnot-Gobas method (upper trophic) = 2.287 (BAF = 193.8)

log Kow used: 7.16 (estimated)

Volatilization from Water:

Henry LC: 0.00093 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.812 hours

Half-Life from Model Lake : 173.6 hours (7.232 days)

Removal In Wastewater Treatment:

Total removal: 93.91 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.08 percent

Total to Air: 0.05 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.38 14.9 1000

Water 20.1 208 1000

Soil 68 416 1000

Sediment 9.46 1.87e+003 0

Persistence Time: 295 hr

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