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CAS Number: 27344-06-5
SMILES : OCCN(c2nc(nc(n2)Nc3ccccc3)Nc4cc(c(cc4)C=Cc5c(cc(cc5)Nc6nc(nc(n6)Nc1cc
ccc1)N(CCO)CCC(=O)N)S(=O)(=O)O([Na]))S(=O)(=O)O([Na]))CCC(=O)N
CHEM : Benzenesulfonic acid, 2,2'-(1,2-ethenediyl)bis[5-[[4-[(3-amino-3-oxop
ropyl)(2-hydroxyethyl)amino]-6-(phenylamino)-1,3,5
MOL FOR: C42 H44 N14 O10 S2 Na2
MOL WT : 1015.01
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) = -0.41
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1608.82 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0 (Modified Grain method)
VP (Pa, 25 deg C) : 0 (Modified Grain method)
Subcooled liquid VP: 0 mm Hg (25 deg C, Mod-Grain method)
: 0 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.02824
log Kow used: -0.41 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.015e-006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Triazines, Aromatic-acid
Amides -acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : Incomplete
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]:
not available
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Can Not Estimate (can not calculate HenryLC)
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.4948
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.0521 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.0450 (months )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -1.5845
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -5.2349
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Insufficient Data Available.
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 359.5654 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 367.1654 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 21.418 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 20.975 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 12.599999 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 25.199999 E-17 cm3/molecule-sec [Trans-]
Half-Life = 130.971 Min (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 65.486 Min (at 7E11 mol/cm3) [Trans-isomer]
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 : 3.054E+008 L/kg (MCI method)
Log Koc: 8.485 (MCI method)
Koc : 0.3088 L/kg (Kow method)
Log Koc: -0.510 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -5.6340 days (HL = 2.323e-006 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.470 (BCF = 2.95)
Log BAF Arnot-Gobas method (upper trophic) = 0.470 (BAF = 2.95)
log Kow used: 2.17 (estimated)
Volatilization from Water:
Henry LC: 4.73E-014 atm-m3/mole (calculated from VP/WS)
Half-Life from Model River: 3.944E+010 hours (1.643E+009 days)
Half-Life from Model Lake : 4.303E+011 hours (1.793E+010 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 0.00211 0.538 1000
Water 0.684 4.32e+003 1000
Soil 40.3 8.64e+003 1000
Sediment 59.1 3.89e+004 0
Persistence Time: 1.11e+004 hr