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CAS Number: 73-31-4

SMILES : c(cc(nc1)c2c1CCNC(=O)C)c(c2)OC

CHEM : ACETAMIDE, N-[2-(5-METHOXY-1H-INDOL-3-YL)ETHYL]-

MOL FOR: C13 H16 N2 O2

MOL WT : 232.28

------------------------------ 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) = 1.65

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

Boiling Pt (deg C): 435.59 (Adapted Stein & Brown method)

Melting Pt (deg C): 182.51 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.37E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 1.83E-005 (Modified Grain method)

MP (exp database): 117 deg C

Subcooled liquid VP: 1.12E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000149 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1164

log Kow used: 1.65 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1030.2 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Amides

Pyrazoles/Pyrroles

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

Bond Method : 2.56E-014 atm-m3/mole (2.59E-009 Pa-m3/mole)

Group Method: Incomplete

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 3.597E-011 atm-m3/mole (3.645E-006 Pa-m3/mole)

VP: 1.37E-007 mm Hg (source: MPBPVP)

WS: 1.16E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.65 (KowWin est)

Log Kaw used: -11.980 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 13.630

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0337

Biowin2 (Non-Linear Model) : 0.9947

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4987 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7266 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3704

Biowin6 (MITI Non-Linear Model): 0.2410

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1904

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): 0.000149 Pa (1.12E-006 mm Hg)

Log Koa (Koawin est ): 13.630

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

Mackay model : 0.0201

Octanol/air (Koa) model: 10.5

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.42

Mackay model : 0.616

Octanol/air (Koa) model: 0.999

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 212.2906 E-12 cm3/molecule-sec

Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.605 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.518 (Junge-Pankow, Mackay avg)

0.999 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 904.3 L/kg (MCI method)

Log Koc: 2.956 (MCI method)

Koc : 73.81 L/kg (Kow method)

Log Koc: 1.868 (Kow method)

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

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 0.753 (BCF = 5.658 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.4480 days (HL = 0.03564 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.511 (BCF = 3.244)

Log BAF Arnot-Gobas method (upper trophic) = 0.511 (BAF = 3.244)

log Kow used: 1.65 (estimated)

Volatilization from Water:

Henry LC: 2.56E-014 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.486E+010 hours (1.452E+009 days)

Half-Life from Model Lake : 3.802E+011 hours (1.584E+010 days)

Removal In Wastewater Treatment:

Total removal: 2.03 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.93 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 2.26e-007 1.21 1000

Water 11.9 900 1000

Soil 87.5 1.8e+003 1000

Sediment 0.595 8.1e+003 0

Persistence Time: 1.83e+003 hr

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