BT

The Good Scents Company Information Listings

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 Num: 002353-45-9

SMILES : OS(=O)(=O)c3cc(ccc3)CN(H)(=C1C=CC(=C(c4c(cc(cc4)O)S(=O)(=O)O[Na])c5cc

cc(c5)N(Cc2cc(ccc2)S(=O)(=O)O[Na])CC)C=C1)CC

CHEM : Benzenemethanaminium, N-ethyl-N-[4-[[4-[ethyl[(3-sulfophenyl)methyl]a

mino]phenyl](4-hydroxy-2-sulfophenyl)methylene]-2,

MOL FOR: C37 H36 N2 O10 S3 Na2

MOL WT : 810.87

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

Water Solubility (mg/L): ------

Vapor Pressure (mm Hg) : ------

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = -3.22

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):

Boiling Pt (deg C): 1371.85 (Adapted Stein & Brown method)

Melting Pt (deg C): 349.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.7E-043 (Modified Grain method)

VP (Pa, 25 deg C) : 2.26E-041 (Modified Grain method)

Subcooled liquid VP: 8.69E-040 mm Hg (25 deg C, Mod-Grain method)

: 1.16E-037 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 136.4

log Kow used: -3.22 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0001422 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols-acid

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 1.49E-040 atm-m3/mole (1.51E-035 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: 7.822E-033 atm-m3/mole (7.926E-028 Pa-m3/mole)

VP: 1E-030 mm Hg (source: MPBPVP)

WS: 136 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: -3.22 (KowWin est)

Log Kaw used: -38.215 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 34.995

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.3783

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.7326 (recalcitrant)

Biowin4 (Primary Survey Model) : 2.5578 (weeks-months)

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -1.3966

Biowin6 (MITI Non-Linear Model): 0.0000

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -3.5736

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): 1.16E-037 Pa (8.69E-040 mm Hg)

Log Koa (Koawin est ): 34.995

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 2.59E+031

Octanol/air (Koa) model: 2.43E+022

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 = 417.7043 E-12 cm3/molecule-sec

Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 18.437 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

Reaction With Nitrate Radicals May Be Important!

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 : 1E+010 L/kg (MCI method)

Log Koc: 10.313 (MCI method)

Koc : 0.1761 L/kg (Kow method)

Log Koc: -0.754 (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) = -1.6581 days (HL = 0.02197 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.386 (BCF = 2.433)

Log BAF Arnot-Gobas method (upper trophic) = 0.386 (BAF = 2.433)

log Kow used: 1.57 (estimated)

Volatilization from Water:

Henry LC: 1.49E-040 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.119E+037 hours (4.662E+035 days)

Half-Life from Model Lake : 1.221E+038 hours (5.086E+036 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 0.000752 0.17 1000

Water 0.7 4.32e+003 1000

Soil 38.8 8.64e+003 1000

Sediment 60.5 3.89e+004 0

Persistence Time: 1.08e+004 hr

Top of Page Home
Copyright © 1980-2021 The Good Scents Company (tgsc) Disclaimer Privacy Policy