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CAS Number: 1069-29-0
SMILES : COC(=O)C(CSSCC(C(=O)OC)N)N
CHEM :
MOL FOR: C8 H16 N2 O4 S2
MOL WT : 268.35
------------------------------ 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) = -1.15
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 344.75 (Adapted Stein & Brown method)
Melting Pt (deg C): 77.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.61E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00748 (Modified Grain method)
Subcooled liquid VP: 0.000176 mm Hg (25 deg C, Mod-Grain method)
: 0.0234 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1e+006
log Kow used: -1.15 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Aliphatic Amines
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.11E-014 atm-m3/mole (5.17E-009 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: 1.981E-011 atm-m3/mole (2.007E-006 Pa-m3/mole)
VP: 5.61E-005 mm Hg (source: MPBPVP)
WS: 1E+006 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.15 (KowWin est)
Log Kaw used: -11.680 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 10.530
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.2758
Biowin2 (Non-Linear Model) : 0.9999
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9355 (weeks )
Biowin4 (Primary Survey Model) : 4.0051 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6662
Biowin6 (MITI Non-Linear Model): 0.4503
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.0955
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): 0.0235 Pa (0.000176 mm Hg)
Log Koa (Koawin est ): 10.530
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000128
Octanol/air (Koa) model: 0.00832
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0046
Mackay model : 0.0101
Octanol/air (Koa) model: 0.4
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 299.1156 E-12 cm3/molecule-sec
Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 25.746 Min
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00736 (Junge-Pankow, Mackay avg)
0.4 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 31.79 L/kg (MCI method)
Log Koc: 1.502 (MCI method)
Koc : 1.301 L/kg (Kow method)
Log Koc: 0.114 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 9.256E-002 L/mol-sec
Kb Half-Life at pH 8: 86.667 days
Kb Half-Life at pH 7: 2.373 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) = -3.1308 days (HL = 0.0007399 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8944)
Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8944)
log Kow used: -1.15 (estimated)
Volatilization from Water:
Henry LC: 5.11E-014 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.877E+010 hours (7.82E+008 days)
Half-Life from Model Lake : 2.048E+011 hours (8.531E+009 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 1e-006 0.858 1000
Water 24.1 360 1000
Soil 75.8 720 1000
Sediment 0.0759 3.24e+003 0
Persistence Time: 697 hr