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CAS Number: 473798-59-3
SMILES : O=C(SCC=C)N1C(=C(C(=O)N1C(C)C)c2ccccc2C)N
CHEM :
MOL FOR: C17 H21 N3 O2 S1
MOL WT : 331.44
------------------------------ 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) = 1.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 503.49 (Adapted Stein & Brown method)
Melting Pt (deg C): 214.23 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.17E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 2.89E-008 (Modified Grain method)
Subcooled liquid VP: 2.24E-008 mm Hg (25 deg C, Mod-Grain method)
: 2.99E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 228.7
log Kow used: 1.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 12123 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Hydrazines
Amides
Thiocarbamates, Mono
Vinyl/Allyl Amines
Vinyl/Allyl Thiocarbamate
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.28E-010 atm-m3/mole (2.31E-005 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: 4.138E-013 atm-m3/mole (4.193E-008 Pa-m3/mole)
VP: 2.17E-010 mm Hg (source: MPBPVP)
WS: 229 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.81 (KowWin est)
Log Kaw used: -8.031 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.841
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7983
Biowin2 (Non-Linear Model) : 0.4973
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4163 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3443 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.1481
Biowin6 (MITI Non-Linear Model): 0.0023
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2597
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): 2.99E-006 Pa (2.24E-008 mm Hg)
Log Koa (Koawin est ): 9.841
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1
Octanol/air (Koa) model: 0.0017
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.973
Mackay model : 0.988
Octanol/air (Koa) model: 0.12
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 105.0996 E-12 cm3/molecule-sec
Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.221 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 3.300000 E-17 cm3/molecule-sec
Half-Life = 0.347 Days (at 7E11 mol/cm3)
Half-Life = 8.335 Hrs
Fraction sorbed to airborne particulates (phi):
0.98 (Junge-Pankow, Mackay avg)
0.12 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4506 L/kg (MCI method)
Log Koc: 3.654 (MCI method)
Koc : 59.51 L/kg (Kow method)
Log Koc: 1.775 (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 = 0.860 (BCF = 7.245 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0761 days (HL = 0.8392 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.872 (BCF = 7.448)
Log BAF Arnot-Gobas method (upper trophic) = 0.872 (BAF = 7.449)
log Kow used: 1.81 (estimated)
Volatilization from Water:
Henry LC: 2.28E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.675E+006 hours (1.948E+005 days)
Half-Life from Model Lake : 5.1E+007 hours (2.125E+006 days)
Removal In Wastewater Treatment:
Total removal: 2.10 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.01 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 0.0403 1.89 1000
Water 13.9 900 1000
Soil 82.4 1.8e+003 1000
Sediment 3.63 8.1e+003 0
Persistence Time: 1.39e+003 hr