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CAS Number: 1446687-20-2
SMILES : C1CCC(C1)NC(=O)C2(CCCNC2(=O))COc3cccc4c3C(=NS(=O)(=O)N4)N
CHEM :
MOL FOR: C19 H25 N5 O5 S1
MOL WT : 435.50
------------------------------ 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) = 0.48
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 721.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 315.90 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.42E-017 (Modified Grain method)
VP (Pa, 25 deg C) : 3.22E-015 (Modified Grain method)
Subcooled liquid VP: 4.52E-014 mm Hg (25 deg C, Mod-Grain method)
: 6.02E-012 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 720.9
log Kow used: 0.48 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2650.1 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.27E-021 atm-m3/mole (6.35E-016 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: 1.924E-020 atm-m3/mole (1.949E-015 Pa-m3/mole)
VP: 2.42E-017 mm Hg (source: MPBPVP)
WS: 721 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.48 (KowWin est)
Log Kaw used: -18.591 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.071
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9085
Biowin2 (Non-Linear Model) : 0.9389
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.8581 (months )
Biowin4 (Primary Survey Model) : 3.5540 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1572
Biowin6 (MITI Non-Linear Model): 0.0142
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5168
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): 6.03E-012 Pa (4.52E-014 mm Hg)
Log Koa (Koawin est ): 19.071
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.98E+005
Octanol/air (Koa) model: 2.89E+006
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 = 276.1424 E-12 cm3/molecule-sec
Half-Life = 0.039 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.888 Min
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 : 164.2 L/kg (MCI method)
Log Koc: 2.215 (MCI method)
Koc : 9.498 L/kg (Kow method)
Log Koc: 0.978 (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) = -2.4862 days (HL = 0.003264 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.022 (BCF = 0.9498)
Log BAF Arnot-Gobas method (upper trophic) = -0.022 (BAF = 0.9498)
log Kow used: 0.48 (estimated)
Volatilization from Water:
Henry LC: 6.27E-021 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.949E+017 hours (8.119E+015 days)
Half-Life from Model Lake : 2.126E+018 hours (8.858E+016 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.77 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 1.72e-006 0.93 1000
Water 13.5 1.44e+003 1000
Soil 86.3 2.88e+003 1000
Sediment 0.142 1.3e+004 0
Persistence Time: 2.45e+003 hr