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CAS Number: 502453-61-4
SMILES : CCCN(Br)(C)(C)CCCNc1c2c(c(cc1)NC)C(=O)c3ccccc3C2(=O)
CHEM :
MOL FOR: C23 H30 Br1 N3 O2
MOL WT : 460.42
------------------------------ 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) = 2.46
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 708.69 (Adapted Stein & Brown method)
Melting Pt (deg C): 310.08 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.2E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 8.26E-015 (Modified Grain method)
Subcooled liquid VP: 9.76E-014 mm Hg (25 deg C, Mod-Grain method)
: 1.3E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.7954
log Kow used: 2.46 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0070878 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.68E-025 atm-m3/mole (2.71E-020 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: 4.722E-017 atm-m3/mole (4.785E-012 Pa-m3/mole)
VP: 6.2E-017 mm Hg (source: MPBPVP)
WS: 0.795 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.46 (KowWin est)
Log Kaw used: -22.960 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 25.420
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0745
Biowin2 (Non-Linear Model) : 0.0003
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8668 (months )
Biowin4 (Primary Survey Model) : 2.9223 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.4487
Biowin6 (MITI Non-Linear Model): 0.0002
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.7020
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): 1.3E-011 Pa (9.76E-014 mm Hg)
Log Koa (Koawin est ): 25.420
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.31E+005
Octanol/air (Koa) model: 6.46E+012
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 66.1783 E-12 cm3/molecule-sec
Half-Life = 0.162 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.939 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.751E+004 L/kg (MCI method)
Log Koc: 4.439 (MCI method)
Koc : 1027 L/kg (Kow method)
Log Koc: 3.012 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.3573 days (HL = 0.04393 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.019 (BCF = 10.45)
Log BAF Arnot-Gobas method (upper trophic) = 1.019 (BAF = 10.45)
log Kow used: 2.46 (estimated)
Volatilization from Water:
Henry LC: 2.68E-025 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.688E+021 hours (1.953E+020 days)
Half-Life from Model Lake : 5.114E+022 hours (2.131E+021 days)
Removal In Wastewater Treatment:
Total removal: 2.99 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.89 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 2.42e-011 3.88 1000
Water 6.78 1.44e+003 1000
Soil 79.1 2.88e+003 1000
Sediment 14.1 1.3e+004 0
Persistence Time: 3.32e+003 hr