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CAS Number: 862189-95-5
SMILES : CCCc1cn(c2c1N=C(NC2(=O))c3c(ccc(c3)S(=O)(=O)N4CCN(CC4)CCO)OCCC)CC
CHEM :
MOL FOR: C26 H37 N5 O5 S1
MOL WT : 531.68
------------------------------ 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) = 3.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 818.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.39E-024 (Modified Grain method)
VP (Pa, 25 deg C) : 3.19E-022 (Modified Grain method)
Subcooled liquid VP: 1.23E-020 mm Hg (25 deg C, Mod-Grain method)
: 1.63E-018 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.6792
log Kow used: 3.30 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 221.35 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Amides
Pyrazoles/Pyrroles
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.52E-024 atm-m3/mole (1.54E-019 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: 2.462E-024 atm-m3/mole (2.494E-019 Pa-m3/mole)
VP: 2.39E-024 mm Hg (source: MPBPVP)
WS: 0.679 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.30 (KowWin est)
Log Kaw used: -22.207 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 25.507
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8446
Biowin2 (Non-Linear Model) : 0.4677
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7422 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.1361 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1176
Biowin6 (MITI Non-Linear Model): 0.0015
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5622
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): 1.64E-018 Pa (1.23E-020 mm Hg)
Log Koa (Koawin est ): 25.507
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.83E+012
Octanol/air (Koa) model: 7.89E+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 = 343.0913 E-12 cm3/molecule-sec
Half-Life = 0.031 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 22.446 Min
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
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 : 5240 L/kg (MCI method)
Log Koc: 3.719 (MCI method)
Koc : 157.2 L/kg (Kow method)
Log Koc: 2.196 (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 = 1.589 (BCF = 38.85 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.0026 days (HL = 0.09941 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.543 (BCF = 34.91)
Log BAF Arnot-Gobas method (upper trophic) = 1.543 (BAF = 34.91)
log Kow used: 3.30 (estimated)
Volatilization from Water:
Henry LC: 1.52E-024 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 8.882E+020 hours (3.701E+019 days)
Half-Life from Model Lake : 9.689E+021 hours (4.037E+020 days)
Removal In Wastewater Treatment:
Total removal: 9.22 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 9.07 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 0.000541 0.748 1000
Water 4.12 4.32e+003 1000
Soil 93.5 8.64e+003 1000
Sediment 2.34 3.89e+004 0
Persistence Time: 7.77e+003 hr