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CAS Number: 16816-67-4
SMILES : OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSSCCNC(=O)CCNC(=O)C(O)C(C)(C)CO
CHEM :
MOL FOR: C22 H42 N4 O8 S2
MOL WT : 554.72
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = -4.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 938.23 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.86E-030 (Modified Grain method)
VP (Pa, 25 deg C) : 2.49E-028 (Modified Grain method)
Subcooled liquid VP: 9.55E-027 mm Hg (25 deg C, Mod-Grain method)
: 1.27E-024 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 5.664e+004
log Kow used: -4.17 (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:
Amides
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.32E-026 atm-m3/mole (2.35E-021 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: 2.397E-035 atm-m3/mole (2.429E-030 Pa-m3/mole)
VP: 1.86E-030 mm Hg (source: MPBPVP)
WS: 5.66E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -4.17 (KowWin est)
Log Kaw used: -24.023 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 19.853
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.5911
Biowin2 (Non-Linear Model) : 0.9990
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9721 (months )
Biowin4 (Primary Survey Model) : 4.0800 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7426
Biowin6 (MITI Non-Linear Model): 0.2774
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.9629
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): 1.27E-024 Pa (9.55E-027 mm Hg)
Log Koa (Koawin est ): 19.853
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.36E+018
Octanol/air (Koa) model: 1.75E+007
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 = 327.7329 E-12 cm3/molecule-sec
Half-Life = 0.033 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.498 Min
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 : 6375 L/kg (MCI method)
Log Koc: 3.804 (MCI method)
Koc : 0.005023 L/kg (Kow method)
Log Koc: -2.299 (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 v3.00):
Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -6.6254 days (HL = 2.369e-007 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: -4.17 (estimated)
Volatilization from Water:
Henry LC: 2.32E-026 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.944E+022 hours (2.477E+021 days)
Half-Life from Model Lake : 6.484E+023 hours (2.702E+022 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 0.0207 0.783 1000
Water 12.7 1.44e+003 1000
Soil 81.2 2.88e+003 1000
Sediment 6.08 1.3e+004 0
Persistence Time: 1.74e+003 hr