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CAS Num: 000087-25-2

SMILES : O=C(OCC)c(c(N)ccc1)c1

CHEM : Benzoic acid, 2-amino-, ethyl ester

MOL FOR: C9 H11 N1 O2

MOL WT : 165.19

------------------------------ 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) = 2.76

Log Kow (Exper. database match) = 2.57

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

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

Boiling Pt (deg C): 279.90 (Adapted Stein & Brown method)

Melting Pt (deg C): 66.17 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0103 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.37 (Mean VP of Antoine & Grain methods)

MP (exp database): 13 deg C

BP (exp database): 268 deg C

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

Water Solubility at 25 deg C (mg/L): 413.6

log Kow used: 2.57 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1811.7 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Anilines (Aromatic Amines)

Esters

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

Bond Method : 1.63E-008 atm-m3/mole (1.65E-003 Pa-m3/mole)

Group Method: 9.96E-009 atm-m3/mole (1.01E-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: 5.413E-006 atm-m3/mole (5.485E-001 Pa-m3/mole)

VP: 0.0103 mm Hg (source: MPBPVP)

WS: 414 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.57 (exp database)

Log Kaw used: -6.176 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 8.746

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6093

Biowin2 (Non-Linear Model) : 0.9446

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8394 (weeks )

Biowin4 (Primary Survey Model) : 3.7300 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4894

Biowin6 (MITI Non-Linear Model): 0.4765

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2948

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): 1.4 Pa (0.0105 mm Hg)

Log Koa (Koawin est ): 8.746

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

Mackay model : 2.14E-006

Octanol/air (Koa) model: 0.000137

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 7.74E-005

Mackay model : 0.000171

Octanol/air (Koa) model: 0.0108

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 36.4601 E-12 cm3/molecule-sec

Half-Life = 0.293 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.520 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000124 (Junge-Pankow, Mackay avg)

0.0108 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 60.18 L/kg (MCI method)

Log Koc: 1.779 (MCI method)

Koc : 181.7 L/kg (Kow method)

Log Koc: 2.259 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.776E-002 L/mol-sec

Kb Half-Life at pH 8: 212.462 days

Kb Half-Life at pH 7: 5.817 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.363 (BCF = 23.05 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3132 days (HL = 0.04862 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.097 (BCF = 12.5)

Log BAF Arnot-Gobas method (upper trophic) = 1.097 (BAF = 12.5)

log Kow used: 2.57 (expkow database)

Volatilization from Water:

Henry LC: 9.96E-009 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 7.555E+004 hours (3148 days)

Half-Life from Model Lake : 8.243E+005 hours (3.435E+004 days)

Removal In Wastewater Treatment:

Total removal: 3.31 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 3.21 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 0.147 7.04 1000

Water 22.9 360 1000

Soil 76.9 720 1000

Sediment 0.0984 3.24e+003 0

Persistence Time: 637 hr

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