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CAS Number: 583-34-6
SMILES : C1CCN(CC1)C(=O)C=CC=CC=Cc2cc3c(cc2)OCO3
CHEM :
MOL FOR: C19 H21 N1 O3
MOL WT : 311.38
------------------------------ 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) = 4.46
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 446.06 (Adapted Stein & Brown method)
Melting Pt (deg C): 171.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.87E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 2.49E-006 (Modified Grain method)
Subcooled liquid VP: 6.16E-007 mm Hg (25 deg C, Mod-Grain method)
: 8.21E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.648
log Kow used: 4.46 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.063 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Acrylamides
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.43E-012 atm-m3/mole (2.47E-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: 4.649E-009 atm-m3/mole (4.711E-004 Pa-m3/mole)
VP: 1.87E-008 mm Hg (source: MPBPVP)
WS: 1.65 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.46 (KowWin est)
Log Kaw used: -10.003 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.463
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0733
Biowin2 (Non-Linear Model) : 0.9969
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3406 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7582 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4830
Biowin6 (MITI Non-Linear Model): 0.2726
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8233
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): 8.21E-005 Pa (6.16E-007 mm Hg)
Log Koa (Koawin est ): 14.463
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0365
Octanol/air (Koa) model: 71.3
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.569
Mackay model : 0.745
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 138.5203 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 144.9803 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.927 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.885 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.860000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 2.910000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 14.787 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 9.452 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.657 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4931 L/kg (MCI method)
Log Koc: 3.693 (MCI method)
Koc : 2861 L/kg (Kow method)
Log Koc: 3.457 (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 = 2.607 (BCF = 404.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3395 days (HL = 2.185 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.842 (BCF = 695.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.845 (BAF = 700.5)
log Kow used: 4.46 (estimated)
Volatilization from Water:
Henry LC: 2.43E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.252E+008 hours (1.772E+007 days)
Half-Life from Model Lake : 4.638E+009 hours (1.933E+008 days)
Removal In Wastewater Treatment:
Total removal: 53.91 percent
Total biodegradation: 0.51 percent
Total sludge adsorption: 53.40 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 4.71e-005 1.65 1000
Water 10.8 900 1000
Soil 86.1 1.8e+003 1000
Sediment 3.08 8.1e+003 0
Persistence Time: 1.9e+003 hr