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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:
Phenols
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