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 Number: 2580-56-5

SMILES : c(ccc1Nc(ccc2C(=C(C=CC3=N(CL)(C)C)C=C3)c(ccc4N(C)C)cc4)c(ccc5)c2c5)cc

1

CHEM : Methanaminium, N-[4-[[4-(dimethylamino)phenyl][4-(phenylamino)-1-naph

thalenyl]methylene]-2,5-cyclohexadien-1-ylidene]-N

MOL FOR: C33 H32 CL1 N3

MOL WT : 506.10

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) = 3.28

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

Boiling Pt (deg C): 774.18 (Adapted Stein & Brown method)

Melting Pt (deg C): 340.67 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.25E-019 (Modified Grain method)

VP (Pa, 25 deg C) : 5.67E-017 (Modified Grain method)

Subcooled liquid VP: 1.66E-015 mm Hg (25 deg C, Mod-Grain method)

: 2.21E-013 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.044

log Kow used: 3.28 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.4471e-005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 3.67E-019 atm-m3/mole (3.71E-014 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: 2.711E-019 atm-m3/mole (2.747E-014 Pa-m3/mole)

VP: 4.25E-019 mm Hg (source: MPBPVP)

WS: 1.04 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.28 (KowWin est)

Log Kaw used: -16.824 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 20.104

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.1957

Biowin2 (Non-Linear Model) : 0.0015

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.7130 (recalcitrant)

Biowin4 (Primary Survey Model) : 2.7261 (weeks-months)

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.8956

Biowin6 (MITI Non-Linear Model): 0.0000

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -2.7799

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): 2.21E-013 Pa (1.66E-015 mm Hg)

Log Koa (Koawin est ): 20.104

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

Mackay model : 1.36E+007

Octanol/air (Koa) model: 3.12E+007

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 = 640.8492 E-12 cm3/molecule-sec

Half-Life = 0.017 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 12.017 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 : 2.588E+008 L/kg (MCI method)

Log Koc: 8.413 (MCI method)

Koc : 449.3 L/kg (Kow method)

Log Koc: 2.653 (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) = 0.2890 days (HL = 1.945 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.206 (BCF = 160.7)

Log BAF Arnot-Gobas method (upper trophic) = 2.206 (BAF = 160.8)

log Kow used: 3.28 (estimated)

Volatilization from Water:

Henry LC: 3.67E-019 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.589E+015 hours (1.495E+014 days)

Half-Life from Model Lake : 3.915E+016 hours (1.631E+015 days)

Removal In Wastewater Treatment:

Total removal: 8.91 percent

Total biodegradation: 0.15 percent

Total sludge adsorption: 8.76 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 0.000293 0.148 1000

Water 0.617 4.32e+003 1000

Soil 46.2 8.64e+003 1000

Sediment 53.2 3.89e+004 0

Persistence Time: 1.28e+004 hr

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