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CAS Number: 7780-20-3

SMILES : C1CCN(CC1)C(=O)C=CC=Cc2cc3c(cc2)OCO3

CHEM : 5-(1,3-benzodioxol-5-yl)-1-piperidin-1-ylpenta-2,4-dien-1-one

MOL FOR: C17 H19 N1 O3

MOL WT : 285.35

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 3.69

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

Boiling Pt (deg C): 419.28 (Adapted Stein & Brown method)

Melting Pt (deg C): 155.78 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.81E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000375 (Modified Grain method)

MP (exp database): < 25 deg C

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

Water Solubility at 25 deg C (mg/L): 10.56

log Kow used: 3.69 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 40 mg/L (18 deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 10.134 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:




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

Bond Method : 1.93E-012 atm-m3/mole (1.95E-007 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: 9.991E-008 atm-m3/mole (1.012E-002 Pa-m3/mole)

VP: 2.81E-006 mm Hg (source: MPBPVP)

WS: 10.6 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.69 (KowWin est)

Log Kaw used: -10.103 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 13.793

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0857

Biowin2 (Non-Linear Model) : 0.9979

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3981 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7957 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5481

Biowin6 (MITI Non-Linear Model): 0.4287

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.6762

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): 0.000375 Pa (2.81E-006 mm Hg)

Log Koa (Koawin est ): 13.793

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

Mackay model : 0.00801

Octanol/air (Koa) model: 15.2

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.224

Mackay model : 0.39

Octanol/air (Koa) model: 0.999

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 98.0353 E-12 cm3/molecule-sec

Half-Life = 0.109 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.309 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 9.720000 E-17 cm3/molecule-sec

Half-Life = 0.118 Days (at 7E11 mol/cm3)

Half-Life = 2.830 Hrs

Fraction sorbed to airborne particulates (phi):

0.307 (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 : 1485 L/kg (MCI method)

Log Koc: 3.172 (MCI method)

Koc : 1073 L/kg (Kow method)

Log Koc: 3.031 (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 v3.00):

Log BCF from regression-based method = 2.101 (BCF = 126.2 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0272 days (HL = 0.9393 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.350 (BCF = 223.7)

Log BAF Arnot-Gobas method (upper trophic) = 2.350 (BAF = 223.8)

log Kow used: 3.69 (estimated)

Volatilization from Water:

Henry LC: 1.93E-012 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.124E+008 hours (2.135E+007 days)

Half-Life from Model Lake : 5.59E+009 hours (2.329E+008 days)

Removal In Wastewater Treatment:

Total removal: 18.13 percent

Total biodegradation: 0.22 percent

Total sludge adsorption: 17.90 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 1.45e-005 1.36 1000

Water 11.5 900 1000

Soil 87.5 1.8e+003 1000

Sediment 0.959 8.1e+003 0

Persistence Time: 1.85e+003 hr

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