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CAS Number: 94-25-7

SMILES : O=C(OCCCC)c(ccc(N)c1)c1

CHEM : Benzoic acid, 4-amino-, butyl ester

MOL FOR: C11 H15 N1 O2

MOL WT : 193.25

------------------------------ EPI SUMMARY (v4.10) --------------------------

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 v1.68 estimate) = 2.78

Log Kow (Exper. database match) = 2.87

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 309.84 (Adapted Stein & Brown method)

Melting Pt (deg C): 86.18 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000571 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0761 (Modified Grain method)

MP (exp database): 58 deg C

BP (exp database): 174 @ 8 mm Hg deg C

Subcooled liquid VP: 0.00116 mm Hg (25 deg C, Mod-Grain method)

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

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 167.6

log Kow used: 2.87 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 335 mg/L (25 deg C)

Exper. Ref: SUZUKI,T (1991)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 178.71 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Anilines (Aromatic Amines)


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

Bond Method : 2.87E-008 atm-m3/mole (2.91E-003 Pa-m3/mole)

Group Method: 1.99E-008 atm-m3/mole (2.01E-003 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: 8.663E-007 atm-m3/mole (8.778E-002 Pa-m3/mole)

VP: 0.000571 mm Hg (source: MPBPVP)

WS: 168 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.87 (exp database)

Log Kaw used: -5.931 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.801

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7044

Biowin2 (Non-Linear Model) : 0.9864

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0757 (weeks )

Biowin4 (Primary Survey Model) : 3.9586 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5048

Biowin6 (MITI Non-Linear Model): 0.4888

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0291

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): 0.155 Pa (0.00116 mm Hg)

Log Koa (Koawin est ): 8.801

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

Mackay model : 1.94E-005

Octanol/air (Koa) model: 0.000155

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0007

Mackay model : 0.00155

Octanol/air (Koa) model: 0.0123

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 39.3657 E-12 cm3/molecule-sec

Half-Life = 0.272 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.260 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00112 (Junge-Pankow, Mackay avg)

0.0123 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 195.9 L/kg (MCI method)

Log Koc: 2.292 (MCI method)

Koc : 266.3 L/kg (Kow method)

Log Koc: 2.425 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.036E-003 L/mol-sec

Kb Half-Life at pH 8: 10.789 years

Kb Half-Life at pH 7: 107.893 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.561 (BCF = 36.36 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.2105 days (HL = 0.06159 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.275 (BCF = 18.85)

Log BAF Arnot-Gobas method (upper trophic) = 1.275 (BAF = 18.85)

log Kow used: 2.87 (expkow database)

Volatilization from Water:

Henry LC: 1.99E-008 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 4.09E+004 hours (1704 days)

Half-Life from Model Lake : 4.463E+005 hours (1.86E+004 days)

Removal In Wastewater Treatment:

Total removal: 4.73 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 4.61 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.225 6.52 1000

Water 20.9 360 1000

Soil 78.7 720 1000

Sediment 0.196 3.24e+003 0

Persistence Time: 613 hr

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