This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 2650-18-2
SMILES : N(H)(H)(H)(H)OS(=O)(=O)c3ccccc3C(=C4C=CC(=N(N)(Cc2cccc(c2)S(=O)(=O)ON
(H)(H)(H)(H))CC)C=C4)c5ccc(cc5)N(Cc1cccc(c1)S(=O)(=O)O)CC
CHEM : Benzenemethanaminium, N-ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]a
mino]phenyl](2-sulfophenyl)methylene]-2,5-cyclohex
MOL FOR: C37 H45 N5 O9 S3
MOL WT : 799.98
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) = -1.50
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1452.95 (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: 1.06E-042 mm Hg (25 deg C, Mod-Grain method)
: 1.41E-040 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.445
log Kow used: -1.50 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.00045598 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.14E-043 atm-m3/mole (1.15E-038 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]:
not available
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.50 (KowWin est)
Log Kaw used: -41.333 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 39.833
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0623
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.3187 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.4272 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -1.5953
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.9961
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): 1.41E-040 Pa (1.06E-042 mm Hg)
Log Koa (Koawin est ): 39.833
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.12E+034
Octanol/air (Koa) model: 1.67E+027
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 = 411.2574 E-12 cm3/molecule-sec
Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 18.726 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 116.815002 E-17 cm3/molecule-sec
Half-Life = 0.010 Days (at 7E11 mol/cm3)
Half-Life = 14.127 Min
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 : 2.359E+008 L/kg (MCI method)
Log Koc: 8.373 (MCI method)
Koc : 2.255 L/kg (Kow method)
Log Koc: 0.353 (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) = -1.9968 days (HL = 0.01007 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.894)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.894)
log Kow used: -1.50 (estimated)
Volatilization from Water:
Henry LC: 1.14E-043 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.453E+040 hours (6.053E+038 days)
Half-Life from Model Lake : 1.585E+041 hours (6.603E+039 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 5.67e-032 0.171 1000
Water 0.549 4.32e+003 1000
Soil 52.1 8.64e+003 1000
Sediment 47.3 3.89e+004 0
Persistence Time: 1.51e+004 hr