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CAS Num: 007779-16-0

SMILES : C1(OC(=O)c2c(N)cccc2)CCCCC1

CHEM :

MOL FOR: C13 H17 N1 O2

MOL WT : 219.29

------------------------------ 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) = 4.53

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

Boiling Pt (deg C): 341.53 (Adapted Stein & Brown method)

Melting Pt (deg C): 102.18 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.7E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00493 (Modified Grain method)

Subcooled liquid VP: 0.000209 mm Hg (25 deg C, Mod-Grain method)

: 0.0279 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 4.658

log Kow used: 4.53 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 113.94 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 : 2.23E-008 atm-m3/mole (2.26E-003 Pa-m3/mole)

Group Method: 7.56E-009 atm-m3/mole (7.66E-004 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: 2.292E-006 atm-m3/mole (2.322E-001 Pa-m3/mole)

VP: 3.7E-005 mm Hg (source: MPBPVP)

WS: 4.66 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.53 (KowWin est)

Log Kaw used: -6.040 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.570

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5836

Biowin2 (Non-Linear Model) : 0.8877

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7198 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6519 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3898

Biowin6 (MITI Non-Linear Model): 0.2590

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2122

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): 0.0279 Pa (0.000209 mm Hg)

Log Koa (Koawin est ): 10.570

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

Mackay model : 0.000108

Octanol/air (Koa) model: 0.00912

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00387

Mackay model : 0.00854

Octanol/air (Koa) model: 0.422

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 109.8909 E-12 cm3/molecule-sec

Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.168 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00621 (Junge-Pankow, Mackay avg)

0.422 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 678.1 L/kg (MCI method)

Log Koc: 2.831 (MCI method)

Koc : 2206 L/kg (Kow method)

Log Koc: 3.344 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 9.417E-003 L/mol-sec

Kb Half-Life at pH 8: 2.332 years

Kb Half-Life at pH 7: 23.323 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.659 (BCF = 455.8 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6236 days (HL = 0.2379 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.994 (BCF = 98.66)

Log BAF Arnot-Gobas method (upper trophic) = 1.994 (BAF = 98.67)

log Kow used: 4.53 (estimated)

Volatilization from Water:

Henry LC: 7.56E-009 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.147E+005 hours (4779 days)

Half-Life from Model Lake : 1.251E+006 hours (5.213E+004 days)

Removal In Wastewater Treatment:

Total removal: 57.60 percent

Total biodegradation: 0.53 percent

Total sludge adsorption: 57.07 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 0.0368 2.34 1000

Water 14.5 900 1000

Soil 84.9 1.8e+003 1000

Sediment 0.542 8.1e+003 0

Persistence Time: 1.44e+003 hr

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