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CAS Number: 1190229-37-8

SMILES : COc1ccc(c(c1)O)C(=O)CCc2ccccn2

CHEM : 1-(2-hydroxy-4-methoxyphenyl)-3-(2-pyridyl)propan-1-one

MOL FOR: C15 H15 N1 O3

MOL WT : 257.29

------------------------------ 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) = 3.06

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

Boiling Pt (deg C): 392.05 (Adapted Stein & Brown method)

Melting Pt (deg C): 153.49 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.39E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 1.85E-005 (Modified Grain method)

Subcooled liquid VP: 2.84E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000378 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 3969

log Kow used: 3.06 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 101.25 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 1.07E-011 atm-m3/mole (1.08E-006 Pa-m3/mole)

Group Method: 4.66E-014 atm-m3/mole (4.72E-009 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: 1.186E-011 atm-m3/mole (1.201E-006 Pa-m3/mole)

VP: 1.39E-007 mm Hg (source: MPBPVP)

WS: 3.97E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.06 (KowWin est)

Log Kaw used: -9.359 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.419

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7797

Biowin2 (Non-Linear Model) : 0.7307

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3174 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4838 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3421

Biowin6 (MITI Non-Linear Model): 0.1748

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5006

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): 0.000379 Pa (2.84E-006 mm Hg)

Log Koa (Koawin est ): 12.419

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

Mackay model : 0.00792

Octanol/air (Koa) model: 0.644

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.222

Mackay model : 0.388

Octanol/air (Koa) model: 0.981

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 205.4738 E-12 cm3/molecule-sec

Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.625 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.305 (Junge-Pankow, Mackay avg)

0.981 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1529 L/kg (MCI method)

Log Koc: 3.184 (MCI method)

Koc : 1631 L/kg (Kow method)

Log Koc: 3.212 (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 = 1.102 (BCF = 12.65 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3324 days (HL = 0.04651 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.226 (BCF = 16.83)

Log BAF Arnot-Gobas method (upper trophic) = 1.226 (BAF = 16.83)

log Kow used: 3.06 (estimated)

Volatilization from Water:

Henry LC: 1.07E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 8.777E+007 hours (3.657E+006 days)

Half-Life from Model Lake : 9.575E+008 hours (3.99E+007 days)

Removal In Wastewater Treatment:

Total removal: 6.23 percent

Total biodegradation: 0.13 percent

Total sludge adsorption: 6.11 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 0.000106 1.25 1000

Water 11.5 900 1000

Soil 87.5 1.8e+003 1000

Sediment 0.988 8.1e+003 0

Persistence Time: 1.84e+003 hr

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