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CAS Number: 107584-38-3
SMILES : C1CCN(CC1)C(=O)C=CC=CCCC=Cc2cc3c(cc2)OCO3
CHEM :
MOL FOR: C21 H25 N1 O3
MOL WT : 339.44
------------------------------ 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) = 5.44
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 469.27 (Adapted Stein & Brown method)
Melting Pt (deg C): 187.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.28E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 4.37E-007 (Modified Grain method)
Subcooled liquid VP: 1.63E-007 mm Hg (25 deg C, Mod-Grain method)
: 2.17E-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): 0.1627
log Kow used: 5.44 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.18964 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Acrylamides
Benzodioxoles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.27E-012 atm-m3/mole (5.34E-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: 9.004E-009 atm-m3/mole (9.123E-004 Pa-m3/mole)
VP: 3.28E-009 mm Hg (source: MPBPVP)
WS: 0.163 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.44 (KowWin est)
Log Kaw used: -9.667 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.107
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0599
Biowin2 (Non-Linear Model) : 0.9954
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2786 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7177 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4984
Biowin6 (MITI Non-Linear Model): 0.2824
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7713
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): 2.17E-005 Pa (1.63E-007 mm Hg)
Log Koa (Koawin est ): 15.107
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.138
Octanol/air (Koa) model: 314
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.833
Mackay model : 0.917
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 156.7329 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 164.3329 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.819 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.781 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 12.090000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 18.914999 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.275 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.454 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
0.875 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.638E+004 L/kg (MCI method)
Log Koc: 4.214 (MCI method)
Koc : 9968 L/kg (Kow method)
Log Koc: 3.999 (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 = 3.255 (BCF = 1800 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6178 days (HL = 4.148 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.177 (BCF = 1504)
Log BAF Arnot-Gobas method (upper trophic) = 3.264 (BAF = 1838)
log Kow used: 5.44 (estimated)
Volatilization from Water:
Henry LC: 5.27E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.047E+008 hours (8.529E+006 days)
Half-Life from Model Lake : 2.233E+009 hours (9.304E+007 days)
Removal In Wastewater Treatment:
Total removal: 87.48 percent
Total biodegradation: 0.74 percent
Total sludge adsorption: 86.74 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 0.000276 0.952 1000
Water 9.77 900 1000
Soil 81.1 1.8e+003 1000
Sediment 9.12 8.1e+003 0
Persistence Time: 2.01e+003 hr