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CAS Number: 143807-66-3
SMILES : Cc1cc(cc(c1)C(=O)N(C(C)(C)C)NC(=O)c2c(c3c(cc2)OCCC3)C)C
CHEM :
MOL FOR: C24 H30 N2 O3
MOL WT : 394.52
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 4.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 571.38 (Adapted Stein & Brown method)
Melting Pt (deg C): 245.94 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.64E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 2.19E-010 (Modified Grain method)
Subcooled liquid VP: 4.09E-010 mm Hg (25 deg C, Mod-Grain method)
: 5.45E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.5763
log Kow used: 4.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.39586 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Hydrazines
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.48E-012 atm-m3/mole (2.51E-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: 1.477E-012 atm-m3/mole (1.497E-007 Pa-m3/mole)
VP: 1.64E-012 mm Hg (source: MPBPVP)
WS: 0.576 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.40 (KowWin est)
Log Kaw used: -9.994 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.394
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7264
Biowin2 (Non-Linear Model) : 0.5597
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7577 (months )
Biowin4 (Primary Survey Model) : 2.9281 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.4212
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5131
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): 5.45E-008 Pa (4.09E-010 mm Hg)
Log Koa (Koawin est ): 14.394
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 55
Octanol/air (Koa) model: 60.8
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 101.5362 E-12 cm3/molecule-sec
Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.264 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 : 3758 L/kg (MCI method)
Log Koc: 3.575 (MCI method)
Koc : 859.9 L/kg (Kow method)
Log Koc: 2.934 (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 = 2.571 (BCF = 372.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4524 days (HL = 2.834 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.909 (BCF = 810.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.913 (BAF = 818.4)
log Kow used: 4.40 (estimated)
Volatilization from Water:
Henry LC: 2.48E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.689E+008 hours (1.954E+007 days)
Half-Life from Model Lake : 5.115E+009 hours (2.131E+008 days)
Removal In Wastewater Treatment:
Total removal: 50.68 percent
Total biodegradation: 0.48 percent
Total sludge adsorption: 50.20 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 0.0245 2.53 1000
Water 10.3 1.44e+003 1000
Soil 86.9 2.88e+003 1000
Sediment 2.81 1.3e+004 0
Persistence Time: 2.31e+003 hr