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CAS Number: 13560-49-1
SMILES : NC(C)=CC(=O)OCCSCCOC(=O)C=C(N)C
CHEM :
MOL FOR: C12 H20 N2 O4 S1
MOL WT : 288.36
------------------------------ 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) = -0.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 372.77 (Adapted Stein & Brown method)
Melting Pt (deg C): 78.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.18E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00158 (Modified Grain method)
Subcooled liquid VP: 3.78E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00504 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.702e+005
log Kow used: -0.31 (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
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.48E-016 atm-m3/mole (2.51E-011 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: 1.657E-011 atm-m3/mole (1.679E-006 Pa-m3/mole)
VP: 1.18E-005 mm Hg (source: MPBPVP)
WS: 2.7E+005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.31 (KowWin est)
Log Kaw used: -13.994 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.684
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2663
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8912 (weeks )
Biowin4 (Primary Survey Model) : 3.9762 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8192
Biowin6 (MITI Non-Linear Model): 0.5837
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.3321
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00504 Pa (3.78E-005 mm Hg)
Log Koa (Koawin est ): 13.684
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000595
Octanol/air (Koa) model: 11.9
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.021
Mackay model : 0.0455
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 102.0678 E-12 cm3/molecule-sec
Half-Life = 0.105 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.258 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.275000 E-17 cm3/molecule-sec
Half-Life = 0.504 Days (at 7E11 mol/cm3)
Half-Life = 12.090 Hrs
Fraction sorbed to airborne particulates (phi):
0.0333 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 168.7 L/kg (MCI method)
Log Koc: 2.227 (MCI method)
Koc : 3.792 L/kg (Kow method)
Log Koc: 0.579 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 4.716E-003 L/mol-sec
Kb Half-Life at pH 8: 4.658 years
Kb Half-Life at pH 7: 46.576 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) = -2.2956 days (HL = 0.005063 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.045 (BCF = 0.9024)
Log BAF Arnot-Gobas method (upper trophic) = -0.045 (BAF = 0.9024)
log Kow used: -0.31 (estimated)
Volatilization from Water:
Henry LC: 2.48E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.009E+012 hours (1.67E+011 days)
Half-Life from Model Lake : 4.373E+013 hours (1.822E+012 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 4.56e-009 2.08 1000
Water 18.1 360 1000
Soil 81.7 720 1000
Sediment 0.152 3.24e+003 0
Persistence Time: 760 hr