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CAS Number: 76733-91-0
SMILES : C1CCN(CC1)C(=O)C=CC=Cc2ccc(cc2)O
CHEM :
MOL FOR: C16 H19 N1 O2
MOL WT : 257.34
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 3.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 407.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 150.40 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.81E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 7.74E-006 (Modified Grain method)
Subcooled liquid VP: 1.1E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000146 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 168.2
log Kow used: 3.15 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3186.2 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Acrylamides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.73E-013 atm-m3/mole (1.75E-008 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: 1.170E-010 atm-m3/mole (1.185E-005 Pa-m3/mole)
VP: 5.81E-008 mm Hg (source: MPBPVP)
WS: 168 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.15 (KowWin est)
Log Kaw used: -11.150 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.300
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9510
Biowin2 (Non-Linear Model) : 0.9505
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6327 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7216 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2937
Biowin6 (MITI Non-Linear Model): 0.1478
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9270
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): 0.000147 Pa (1.1E-006 mm Hg)
Log Koa (Koawin est ): 14.300
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0205
Octanol/air (Koa) model: 49
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.425
Mackay model : 0.621
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 109.8323 E-12 cm3/molecule-sec
Half-Life = 0.097 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.169 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
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.523 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7484 L/kg (MCI method)
Log Koc: 3.874 (MCI method)
Koc : 612.3 L/kg (Kow method)
Log Koc: 2.787 (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 = 1.743 (BCF = 55.37 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7833 days (HL = 0.1647 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.668 (BCF = 46.55)
Log BAF Arnot-Gobas method (upper trophic) = 1.668 (BAF = 46.55)
log Kow used: 3.15 (estimated)
Volatilization from Water:
Henry LC: 1.73E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.429E+009 hours (2.262E+008 days)
Half-Life from Model Lake : 5.923E+010 hours (2.468E+009 days)
Removal In Wastewater Treatment:
Total removal: 7.19 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.05 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 2.31e-006 1.28 1000
Water 10.5 900 1000
Soil 84.9 1.8e+003 1000
Sediment 4.57 8.1e+003 0
Persistence Time: 1.93e+003 hr