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CAS Number: 13421-53-9
SMILES : C1CCC(CC1)(c2ccc(cc2)NNC3=C(C=C4C=CC(=O)C=C4C3(=O))S(=O)(=O)O([Na]))c
5ccc(cc5)NN=C6C(=Cc7c(C6(=O))cc(cc7)OS(=O)(=O)c8ccccc8)S(=O)(=O)O([Na
])
CHEM :
MOL FOR: C44 H34 N4 O12 S3 Na2
MOL WT : 952.94
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Physical Property Inputs:
------------------------------ EPI SUMMARY (v3.20) --------------------------
Water Solubility (mg/L): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 1.90
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1396.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.07E-037 (Modified Grain method)
VP (Pa, 25 deg C) : 6.76E-035 (Modified Grain method)
Subcooled liquid VP: 2.6E-033 mm Hg (25 deg C, Mod-Grain method)
: 3.47E-031 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.0163
log Kow used: 1.90 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.5726e-006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters-acid
Hydrazines-acid
Vinyl/Allyl Ketones-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.91E-038 atm-m3/mole (1.93E-033 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: 7.692E-029 atm-m3/mole (7.794E-024 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 0.0163 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.90 (KowWin est)
Log Kaw used: -36.107 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 38.007
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4962
Biowin2 (Non-Linear Model) : 0.9230
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.3181 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.6754 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -1.6831
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.9502
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): 3.47E-031 Pa (2.6E-033 mm Hg)
Log Koa (Koawin est ): 38.007
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.65E+024
Octanol/air (Koa) model: 2.49E+025
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 = 330.1323 E-12 cm3/molecule-sec
Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 23.327 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 3.260000 E-17 cm3/molecule-sec
Half-Life = 0.352 Days (at 7E11 mol/cm3)
Half-Life = 8.437 Hrs
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 : 2.433E+009 L/kg (MCI method)
Log Koc: 9.386 (MCI method)
Koc : 290.9 L/kg (Kow method)
Log Koc: 2.464 (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 = 1.000 (BCF = 10 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9608 days (HL = 9.137 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.447 (BCF = 2801)
Log BAF Arnot-Gobas method (upper trophic) = 3.629 (BAF = 4260)
log Kow used: 5.20 (estimated)
Volatilization from Water:
Henry LC: 1.91E-038 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 9.463E+034 hours (3.943E+033 days)
Half-Life from Model Lake : 1.032E+036 hours (4.301E+034 days)
Removal In Wastewater Treatment:
Total removal: 2.16 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.07 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 1.86e-005 0.712 1000
Water 0.549 4.32e+003 1000
Soil 52 8.64e+003 1000
Sediment 47.4 3.89e+004 0
Persistence Time: 1.51e+004 hr