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: 635-65-4

SMILES : C=CC1=C(C)C(NC1(=O))=Cc2c(C)c(CCC(=O)O)c(n2)Cc3c(CCC(=O)O)c(C)c(n3)C=


CHEM : 21H-Biline-8,12-dipropanoic acid, 2,17-diethenyl-1,10,19,22,23,24-hex


MOL FOR: C33 H36 N4 O6

MOL WT : 584.68

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) = 5.04

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

Boiling Pt (deg C): 929.79 (Adapted Stein & Brown method)

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

VP(mm Hg,25 deg C): 1.62E-023 (Modified Grain method)

VP (Pa, 25 deg C) : 2.16E-021 (Modified Grain method)

MP (exp database): >300 deg C

Subcooled liquid VP: 8.29E-020 mm Hg (25 deg C, Mod-Grain method)

: 1.11E-017 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.01003

log Kow used: 5.04 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 9 mg/L (25 deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.20988 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:


Pyrazoles/Pyrroles -acid

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

Bond Method : 1.09E-029 atm-m3/mole (1.10E-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: 1.243E-021 atm-m3/mole (1.259E-016 Pa-m3/mole)

VP: 1.62E-023 mm Hg (source: MPBPVP)

WS: 0.01 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.04 (KowWin est)

Log Kaw used: -27.351 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 32.391

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.3082

Biowin2 (Non-Linear Model) : 0.9861

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.1536 (months )

Biowin4 (Primary Survey Model) : 3.8435 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.3467

Biowin6 (MITI Non-Linear Model): 0.0001

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.7304

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): 1.11E-017 Pa (8.29E-020 mm Hg)

Log Koa (Koawin est ): 32.391

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

Mackay model : 2.71E+011

Octanol/air (Koa) model: 6.04E+019

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 = 383.9795 E-12 cm3/molecule-sec

Half-Life = 0.028 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 20.056 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 70.720001 E-17 cm3/molecule-sec

Half-Life = 0.016 Days (at 7E11 mol/cm3)

Half-Life = 23.335 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 : 1.27E+007 L/kg (MCI method)

Log Koc: 7.104 (MCI method)

Koc : 780.5 L/kg (Kow method)

Log Koc: 2.892 (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 = 1.000 (BCF = 10 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8811 days (HL = 0.1315 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.744 (BCF = 55.47)

Log BAF Arnot-Gobas method (upper trophic) = 1.744 (BAF = 55.48)

log Kow used: 5.04 (estimated)

Volatilization from Water:

Henry LC: 1.09E-029 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.299E+026 hours (5.412E+024 days)

Half-Life from Model Lake : 1.417E+027 hours (5.904E+025 days)

Removal In Wastewater Treatment:

Total removal: 78.93 percent

Total biodegradation: 0.69 percent

Total sludge adsorption: 78.25 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 8.07e-010 0.246 1000

Water 1.12 1.44e+003 1000

Soil 41.9 2.88e+003 1000

Sediment 57 1.3e+004 0

Persistence Time: 6.28e+003 hr

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