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CAS Number: 1000617-88-8
SMILES : CCOC(=O)C(CCCN=C(N)N)NC(=O)C(CCSC)NC(=O)C
CHEM :
MOL FOR: C15 H29 N5 O4 S1
MOL WT : 375.49
------------------------------ 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) = -0.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 589.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 254.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.38E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 5.84E-011 (Modified Grain method)
Subcooled liquid VP: 1.39E-010 mm Hg (25 deg C, Mod-Grain method)
: 1.85E-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): 581.8
log Kow used: -0.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aliphatic Amines
Esters
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.01E-022 atm-m3/mole (5.07E-017 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: 3.720E-016 atm-m3/mole (3.769E-011 Pa-m3/mole)
VP: 4.38E-013 mm Hg (source: MPBPVP)
WS: 582 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.51 (KowWin est)
Log Kaw used: -19.689 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.179
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1633
Biowin2 (Non-Linear Model) : 0.9992
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4012 (weeks-months)
Biowin4 (Primary Survey Model) : 3.9458 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3884
Biowin6 (MITI Non-Linear Model): 0.1597
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5423
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): 1.85E-008 Pa (1.39E-010 mm Hg)
Log Koa (Koawin est ): 19.179
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 162
Octanol/air (Koa) model: 3.71E+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 = 85.3110 E-12 cm3/molecule-sec
Half-Life = 0.125 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.505 Hrs
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 : 357.7 L/kg (MCI method)
Log Koc: 2.554 (MCI method)
Koc : 3.039 L/kg (Kow method)
Log Koc: 0.483 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.639E-003 L/mol-sec
Kb Half-Life at pH 8: 13.400 years
Kb Half-Life at pH 7: 133.996 years
(Total Kb applies only to esters, carbmates, alkyl halides)
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) = -4.1105 days (HL = 7.754e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.046 (BCF = 0.899)
Log BAF Arnot-Gobas method (upper trophic) = -0.046 (BAF = 0.899)
log Kow used: -0.51 (estimated)
Volatilization from Water:
Henry LC: 5.01E-022 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.265E+018 hours (9.435E+016 days)
Half-Life from Model Lake : 2.47E+019 hours (1.029E+018 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 4.28e-011 3.01 1000
Water 13.1 900 1000
Soil 86.7 1.8e+003 1000
Sediment 0.261 8.1e+003 0
Persistence Time: 1.77e+003 hr