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CAS Number: 317815-83-1
SMILES : O=S(=O)(c1c(scc1C(=O)OC)C)NC(=O)N2N=C(OC)N(C2(=O))C
CHEM :
MOL FOR: C12 H14 N4 O7 S2
MOL WT : 390.39
------------------------------ 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) = 1.49
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 598.13 (Adapted Stein & Brown method)
Melting Pt (deg C): 258.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.32E-013 (Modified Grain method)
VP (Pa, 25 deg C) : 3.1E-011 (Modified Grain method)
Subcooled liquid VP: 8.25E-011 mm Hg (25 deg C, Mod-Grain method)
: 1.1E-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): 186.9
log Kow used: 1.49 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.28375 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Imides
Thiophenes
Semicarbazide, Alkyl
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.80E-018 atm-m3/mole (4.86E-013 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: 6.376E-016 atm-m3/mole (6.461E-011 Pa-m3/mole)
VP: 2.32E-013 mm Hg (source: MPBPVP)
WS: 187 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.49 (KowWin est)
Log Kaw used: -15.707 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 17.197
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7905
Biowin2 (Non-Linear Model) : 0.8930
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4018 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4449 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0546
Biowin6 (MITI Non-Linear Model): 0.0030
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3020
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): 1.1E-008 Pa (8.25E-011 mm Hg)
Log Koa (Koawin est ): 17.197
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 273
Octanol/air (Koa) model: 3.86E+004
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 = 5.2932 E-12 cm3/molecule-sec
Half-Life = 2.021 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 24.248 Hrs
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 : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 49.03 L/kg (Kow method)
Log Koc: 1.690 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec
Kb Half-Life at pH 8: 200.670 days
Kb Half-Life at pH 7: 5.494 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.651 (BCF = 4.479 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -4.6145 days (HL = 2.43e-005 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.168 (BCF = 1.473)
Log BAF Arnot-Gobas method (upper trophic) = 0.168 (BAF = 1.473)
log Kow used: 1.49 (estimated)
Volatilization from Water:
Henry LC: 4.8E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.41E+014 hours (1.004E+013 days)
Half-Life from Model Lake : 2.629E+015 hours (1.095E+014 days)
Removal In Wastewater Treatment:
Total removal: 1.97 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.88 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 1.08e-006 48.5 1000
Water 35 900 1000
Soil 64.9 1.8e+003 1000
Sediment 0.0835 8.1e+003 0
Persistence Time: 1.15e+003 hr