This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 22457-89-2
SMILES : n1c(C)nc(N)c(CN(C(=O))C(C)=C(SC(=O)c2ccccc2)CCOP(O)(O)=O)c1
CHEM :
MOL FOR: C19 H23 N4 O6 P1 S1
MOL WT : 466.45
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 1.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method)
Melting Pt (deg C): 90.27 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.06E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 8.07E-009 (Modified Grain method)
Subcooled liquid VP: 2.58E-010 mm Hg (25 deg C, Mod-Grain method)
: 3.44E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 134.8
log Kow used: 1.10 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.5492e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Anilines (Aromatic Amines)
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.33E-028 atm-m3/mole (1.35E-023 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: 2.759E-013 atm-m3/mole (2.796E-008 Pa-m3/mole)
VP: 6.06E-011 mm Hg (source: MPBPVP)
WS: 135 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.10 (KowWin est)
Log Kaw used: -26.265 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 27.365
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6846
Biowin2 (Non-Linear Model) : 0.3883
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9264 (months )
Biowin4 (Primary Survey Model) : 3.2082 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.5723
Biowin6 (MITI Non-Linear Model): 0.0001
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7707
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): 3.44E-008 Pa (2.58E-010 mm Hg)
Log Koa (Koawin est ): 27.365
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 87.2
Octanol/air (Koa) model: 5.69E+014
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 = 118.8631 E-12 cm3/molecule-sec
Half-Life = 0.090 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.080 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
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 : 10.78 L/kg (MCI method)
Log Koc: 1.033 (MCI method)
Koc : 15.2 L/kg (Kow method)
Log Koc: 1.182 (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 v3.00):
Log BCF from regression-based method = 0.393 (BCF = 2.47 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.6641 days (HL = 0.002167 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.064 (BCF = 1.159)
Log BAF Arnot-Gobas method (upper trophic) = 0.064 (BAF = 1.159)
log Kow used: 1.10 (estimated)
Volatilization from Water:
Henry LC: 1.33E-028 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.507E+024 hours (3.961E+023 days)
Half-Life from Model Lake : 1.037E+026 hours (4.322E+024 days)
Removal In Wastewater Treatment:
Total removal: 1.90 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.80 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 4.21e-018 1.37 1000
Water 36.3 1.44e+003 1000
Soil 63.6 2.88e+003 1000
Sediment 0.0894 1.3e+004 0
Persistence Time: 1.45e+003 hr