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: 83682-78-4

SMILES : CCCCCC(=O)NCCCN(C)(C)(CL)CC(O)COP(=O)(OCC(O)CN(C)(C)(CL)CCCNC(=O)CCCC

CCCCC)OCC(O)CN(C)(C)(CL)CCCNC(=O)CCCCCCCCCCCCCCCCC

CHEM : 1-Propanaminium, 3,3',3''-[phosphinylidynetris(oxy)]tris[N-(3-aminopr

opyl)-2-hydroxy-N,N-dimethyl-, N,N',N' -tri-C6-18

MOL FOR: C58 H122 CL3 N6 O10 P1

MOL WT : 1200.99

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) = -3.54

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

Boiling Pt (deg C): 480.00 (Adapted Stein & Brown method)

Melting Pt (deg C): 90.27 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 2.06E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 2.74E-009 (Modified Grain method)

Subcooled liquid VP: 8.76E-011 mm Hg (25 deg C, Mod-Grain method)

: 1.17E-008 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.7073

log Kow used: -3.54 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1.201e-006 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Esters (phosphate)

Amides

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

Bond Method : 1.12E-044 atm-m3/mole (1.14E-039 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: 4.602E-011 atm-m3/mole (4.663E-006 Pa-m3/mole)

VP: 2.06E-011 mm Hg (source: MPBPVP)

WS: 0.707 mg/L (source: WSKOWWIN)

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

Log Kow used: -3.54 (KowWin est)

Log Kaw used: -42.339 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 38.799

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.9217

Biowin2 (Non-Linear Model) : 1.0000

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.9112 (months )

Biowin4 (Primary Survey Model) : 4.3922 (hours-days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1245

Biowin6 (MITI Non-Linear Model): 0.0012

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.4293

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): 1.17E-008 Pa (8.76E-011 mm Hg)

Log Koa (Koawin est ): 38.799

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

Mackay model : 257

Octanol/air (Koa) model: 1.55E+026

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 = 255.2752 E-12 cm3/molecule-sec

Half-Life = 0.042 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.503 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

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: 10.234 (MCI method)

Koc : 0.008186 L/kg (Kow method)

Log Koc: -2.087 (Kow method)

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

Phosphorus esters hydrolysis rates available (see Full Output)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.850 (BCF = 70.79 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -5.5050 days (HL = 3.126e-006 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)

log Kow used: -3.54 (estimated)

Volatilization from Water:

Henry LC: 1.12E-044 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.812E+041 hours (7.548E+039 days)

Half-Life from Model Lake : 1.976E+042 hours (8.235E+040 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 2.39e-034 1.01 1000

Water 1.07 1.44e+003 1000

Soil 41.6 2.88e+003 1000

Sediment 57.3 1.3e+004 0

Persistence Time: 6.33e+003 hr

Top of Page Home
Copyright © 1980-2018 The Good Scents Company (tgsc) Disclaimer Privacy Policy