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CAS Num: 007779-77-3

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

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

MOL FOR: C11 H15 N1 O2

MOL WT : 193.25

------------------------------ 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) = 3.66

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

Boiling Pt (deg C): 301.20 (Adapted Stein & Brown method)

Melting Pt (deg C): 76.15 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000599 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0799 (Modified Grain method)

Subcooled liquid VP: 0.00183 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 35.13

log Kow used: 3.66 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 299.51 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: 2.39E-008 atm-m3/mole (2.42E-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: 4.336E-006 atm-m3/mole (4.393E-001 Pa-m3/mole)

VP: 0.000599 mm Hg (source: MPBPVP)

WS: 35.1 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.66 (KowWin est)

Log Kaw used: -5.931 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.591

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5960

Biowin2 (Non-Linear Model) : 0.9196

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7774 (weeks )

Biowin4 (Primary Survey Model) : 3.6895 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3557

Biowin6 (MITI Non-Linear Model): 0.2721

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0494

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): 0.244 Pa (0.00183 mm Hg)

Log Koa (Koawin est ): 9.591

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

Mackay model : 1.23E-005

Octanol/air (Koa) model: 0.000957

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000444

Mackay model : 0.000983

Octanol/air (Koa) model: 0.0711

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 39.3573 E-12 cm3/molecule-sec

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

Half-Life = 3.261 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000713 (Junge-Pankow, Mackay avg)

0.0711 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 168.1 L/kg (MCI method)

Log Koc: 2.226 (MCI method)

Koc : 728.4 L/kg (Kow method)

Log Koc: 2.862 (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 = 2.085 (BCF = 121.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9949 days (HL = 0.1012 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.600 (BCF = 39.85)

Log BAF Arnot-Gobas method (upper trophic) = 1.600 (BAF = 39.85)

log Kow used: 3.66 (estimated)

Volatilization from Water:

Henry LC: 2.39E-008 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3.406E+004 hours (1419 days)

Half-Life from Model Lake : 3.716E+005 hours (1.548E+004 days)

Removal In Wastewater Treatment:

Total removal: 17.21 percent

Total biodegradation: 0.22 percent

Total sludge adsorption: 17.00 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 0.253 6.52 1000

Water 21.5 360 1000

Soil 78 720 1000

Sediment 0.181 3.24e+003 0

Persistence Time: 597 hr

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