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CAS Number: 1186004-10-3
SMILES : c1ccc(c(c1)C(=O)CCc2ccncc2)O
CHEM : 1-(2-hydroxyphenyl)-3-(4-pyridyl)propan-1-one
MOL FOR: C14 H13 N1 O2
MOL WT : 227.26
------------------------------ 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) = 2.98
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 368.40 (Adapted Stein & Brown method)
Melting Pt (deg C): 133.24 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 9.65E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000129 (Modified Grain method)
Subcooled liquid VP: 1.18E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00157 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6799
log Kow used: 2.98 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 190.06 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.80E-010 atm-m3/mole (1.83E-005 Pa-m3/mole)
Group Method: 4.45E-014 atm-m3/mole (4.51E-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: 4.244E-011 atm-m3/mole (4.300E-006 Pa-m3/mole)
VP: 9.65E-007 mm Hg (source: MPBPVP)
WS: 6.8E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.98 (KowWin est)
Log Kaw used: -8.133 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.113
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6621
Biowin2 (Non-Linear Model) : 0.3049
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4418 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4500 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2440
Biowin6 (MITI Non-Linear Model): 0.1293
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3067
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): 0.00157 Pa (1.18E-005 mm Hg)
Log Koa (Koawin est ): 11.113
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00191
Octanol/air (Koa) model: 0.0318
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0644
Mackay model : 0.132
Octanol/air (Koa) model: 0.718
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 35.9445 E-12 cm3/molecule-sec
Half-Life = 0.298 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.571 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0984 (Junge-Pankow, Mackay avg)
0.718 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2386 L/kg (MCI method)
Log Koc: 3.378 (MCI method)
Koc : 1295 L/kg (Kow method)
Log Koc: 3.112 (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 = 1.049 (BCF = 11.18 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1896 days (HL = 0.06462 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.322 (BCF = 21)
Log BAF Arnot-Gobas method (upper trophic) = 1.322 (BAF = 21)
log Kow used: 2.98 (estimated)
Volatilization from Water:
Henry LC: 1.8E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.903E+006 hours (2.043E+005 days)
Half-Life from Model Lake : 5.349E+007 hours (2.229E+006 days)
Removal In Wastewater Treatment:
Total removal: 5.52 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.40 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 0.00141 7.14 1000
Water 11.3 900 1000
Soil 87.2 1.8e+003 1000
Sediment 1.53 8.1e+003 0
Persistence Time: 1.86e+003 hr