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CAS Num: 030100-15-3

SMILES : Nc1c(C(=O)OCCCCC)cccc1


MOL FOR: C12 H17 N1 O2

MOL WT : 207.27

------------------------------ 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) = 4.23

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

Boiling Pt (deg C): 323.45 (Adapted Stein & Brown method)

Melting Pt (deg C): 88.93 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000135 (Modified Grain method)

VP (Pa, 25 deg C) : 0.018 (Modified Grain method)

Subcooled liquid VP: 0.000557 mm Hg (25 deg C, Mod-Grain method)

: 0.0742 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 9.814

log Kow used: 4.23 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 55.664 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 : 3.81E-008 atm-m3/mole (3.86E-003 Pa-m3/mole)

Group Method: 2.81E-008 atm-m3/mole (2.85E-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: 3.752E-006 atm-m3/mole (3.801E-001 Pa-m3/mole)

VP: 0.000135 mm Hg (source: MPBPVP)

WS: 9.81 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.23 (KowWin est)

Log Kaw used: -5.808 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.038

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6977

Biowin2 (Non-Linear Model) : 0.9834

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0447 (weeks )

Biowin4 (Primary Survey Model) : 3.9383 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5125

Biowin6 (MITI Non-Linear Model): 0.4949

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0551

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): 0.0743 Pa (0.000557 mm Hg)

Log Koa (Koawin est ): 10.038

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

Mackay model : 4.04E-005

Octanol/air (Koa) model: 0.00268

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00146

Mackay model : 0.00322

Octanol/air (Koa) model: 0.177

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 40.7788 E-12 cm3/molecule-sec

Half-Life = 0.262 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.148 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00234 (Junge-Pankow, Mackay avg)

0.177 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 364.3 L/kg (MCI method)

Log Koc: 2.561 (MCI method)

Koc : 1505 L/kg (Kow method)

Log Koc: 3.178 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.204E-002 L/mol-sec

Kb Half-Life at pH 8: 250.370 days

Kb Half-Life at pH 7: 6.855 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.457 (BCF = 286.7 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8045 days (HL = 0.1569 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.812 (BCF = 64.91)

Log BAF Arnot-Gobas method (upper trophic) = 1.812 (BAF = 64.91)

log Kow used: 4.23 (estimated)

Volatilization from Water:

Henry LC: 2.81E-008 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3E+004 hours (1250 days)

Half-Life from Model Lake : 3.274E+005 hours (1.364E+004 days)

Removal In Wastewater Treatment:

Total removal: 41.52 percent

Total biodegradation: 0.41 percent

Total sludge adsorption: 41.11 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 0.268 6.3 1000

Water 20.8 360 1000

Soil 78.6 720 1000

Sediment 0.316 3.24e+003 0

Persistence Time: 592 hr

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