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: 3068-39-1

SMILES : O=C(OC)c(ccc1)c(c1)C(c(cc(c2NCC)C)c(c2)O3)=C(C=C(C4=N(H)(CL)CC)C)C3=C


CHEM : Xanthylium, 3,6-bis(ethylamino)-9-[2-(methoxycarbonyl)phenyl]-2,7-dim

ethyl-, chloride

MOL FOR: C27 H29 CL1 N2 O3

MOL WT : 465.00

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) = 3.01

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

Boiling Pt (deg C): 699.66 (Adapted Stein & Brown method)

Melting Pt (deg C): 305.87 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.22E-016 (Modified Grain method)

VP (Pa, 25 deg C) : 1.63E-014 (Modified Grain method)

Subcooled liquid VP: 1.7E-013 mm Hg (25 deg C, Mod-Grain method)

: 2.27E-011 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 3.22

log Kow used: 3.01 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0030964 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:


Vinyl/Allyl Ethers

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

Bond Method : 1.59E-018 atm-m3/mole (1.61E-013 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: 2.318E-017 atm-m3/mole (2.349E-012 Pa-m3/mole)

VP: 1.22E-016 mm Hg (source: MPBPVP)

WS: 3.22 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.01 (KowWin est)

Log Kaw used: -16.187 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 19.197

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6532

Biowin2 (Non-Linear Model) : 0.8028

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.0439 (months )

Biowin4 (Primary Survey Model) : 3.3060 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.0956

Biowin6 (MITI Non-Linear Model): 0.0023

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.8873

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): 2.27E-011 Pa (1.7E-013 mm Hg)

Log Koa (Koawin est ): 19.197

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

Mackay model : 1.32E+005

Octanol/air (Koa) model: 3.86E+006

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 = 497.9741 E-12 cm3/molecule-sec

Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 15.465 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 759.034973 E-17 cm3/molecule-sec

Half-Life = 0.002 Days (at 7E11 mol/cm3)

Half-Life = 2.174 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 : 1.482E+006 L/kg (MCI method)

Log Koc: 6.171 (MCI method)

Koc : 344.3 L/kg (Kow method)

Log Koc: 2.537 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 3.998E-002 L/mol-sec

Kb Half-Life at pH 8: 200.670 days

Kb Half-Life at pH 7: 5.494 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.653 (BCF = 44.97 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.3655 days (HL = 0.431 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.826 (BCF = 67.02)

Log BAF Arnot-Gobas method (upper trophic) = 1.826 (BAF = 67.02)

log Kow used: 3.01 (estimated)

Volatilization from Water:

Henry LC: 1.59E-018 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 7.94E+014 hours (3.309E+013 days)

Half-Life from Model Lake : 8.662E+015 hours (3.609E+014 days)

Removal In Wastewater Treatment:

Total removal: 5.78 percent

Total biodegradation: 0.12 percent

Total sludge adsorption: 5.65 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 4e-005 0.0339 1000

Water 1.51 1.44e+003 1000

Soil 42.9 2.88e+003 1000

Sediment 55.6 1.3e+004 0

Persistence Time: 5.73e+003 hr

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