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CAS Number: 68123-13-7

SMILES : BrC(=CC(=N)c1c(O)c2Nc(ccc3)cc3N(CL)(C)(C)C)C(=O)c1c(c2)N

CHEM : Benzenaminium, 3-[(4-amino-6-bromo-5,8-dihydro-1-hydroxy-8-imino-5-ox

o-2-naphthalenyl)amino]-N,N,N-trimethyl-, chloride

MOL FOR: C19 H20 Br1 CL1 N4 O2

MOL WT : 451.75

------------------------------ EPI SUMMARY (v4.10) --------------------------

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

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

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

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

Physical Property Inputs:

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

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

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = -0.88

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

Boiling Pt (deg C): 741.32 (Adapted Stein & Brown method)

Melting Pt (deg C): 325.32 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.97E-019 (Modified Grain method)

VP (Pa, 25 deg C) : 2.62E-017 (Modified Grain method)

Subcooled liquid VP: 4.86E-016 mm Hg (25 deg C, Mod-Grain method)

: 6.48E-014 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 8226

log Kow used: -0.88 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.68033 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Anilines (Aromatic Amines)

Phenols

Schiff Bases

Vinyl/Allyl Ketones

Vinyl/Allyl Halides

Phenol Amines

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

Bond Method : 2.48E-029 atm-m3/mole (2.51E-024 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: 1.424E-023 atm-m3/mole (1.442E-018 Pa-m3/mole)

VP: 1.97E-019 mm Hg (source: MPBPVP)

WS: 8.23E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: -0.88 (KowWin est)

Log Kaw used: -26.994 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 26.114

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.1414

Biowin2 (Non-Linear Model) : 0.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.9938 (months )

Biowin4 (Primary Survey Model) : 3.0321 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.6292

Biowin6 (MITI Non-Linear Model): 0.0000

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.8987

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): 6.48E-014 Pa (4.86E-016 mm Hg)

Log Koa (Koawin est ): 26.114

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

Mackay model : 4.63E+007

Octanol/air (Koa) model: 3.19E+013

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 = 211.8423 E-12 cm3/molecule-sec

Half-Life = 0.050 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.606 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.024500 E-17 cm3/molecule-sec

Half-Life = 46.775 Days (at 7E11 mol/cm3)

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 : 1.345E+004 L/kg (MCI method)

Log Koc: 4.129 (MCI method)

Koc : 4.923 L/kg (Kow method)

Log Koc: 0.692 (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) = -2.1157 days (HL = 0.007661 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8963)

Log BAF Arnot-Gobas method (upper trophic) = -0.048 (BAF = 0.8963)

log Kow used: -0.88 (estimated)

Volatilization from Water:

Henry LC: 2.48E-029 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.018E+025 hours (2.091E+024 days)

Half-Life from Model Lake : 5.474E+026 hours (2.281E+025 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 5.34e-013 1.21 1000

Water 7.64 1.44e+003 1000

Soil 84.5 2.88e+003 1000

Sediment 7.84 1.3e+004 0

Persistence Time: 3.1e+003 hr

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