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: 100403-19-8

SMILES : O=C(NC(C(O)C=CCCCCCCCCCCCCC)CO)CCCCCCCCCCCCCCCCC

CHEM :

MOL FOR: C36 H71 N1 O3

MOL WT : 565.97

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

Physical Property Inputs:

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

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

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

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

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

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

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 13.33

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

Boiling Pt (deg C): 689.06 (Adapted Stein & Brown method)

Melting Pt (deg C): 300.91 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.32E-020 (Modified Grain method)

VP (Pa, 25 deg C) : 4.42E-018 (Modified Grain method)

Subcooled liquid VP: 3.99E-017 mm Hg (25 deg C, Mod-Grain method)

: 5.33E-015 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.111e-009

log Kow used: 13.33 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5.6597e-007 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Alcohols

Amides

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

Bond Method : 3.32E-010 atm-m3/mole (3.36E-005 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: 2.225E-011 atm-m3/mole (2.255E-006 Pa-m3/mole)

VP: 3.32E-020 mm Hg (source: MPBPVP)

WS: 1.11E-009 mg/L (source: WSKOWWIN)

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

Log Kow used: 13.33 (KowWin est)

Log Kaw used: -7.867 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 21.197

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.2226

Biowin2 (Non-Linear Model) : 0.9730

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8109 (weeks )

Biowin4 (Primary Survey Model) : 4.0336 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8222

Biowin6 (MITI Non-Linear Model): 0.8073

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0141

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 5.32E-015 Pa (3.99E-017 mm Hg)

Log Koa (Koawin est ): 21.197

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

Mackay model : 5.64E+008

Octanol/air (Koa) model: 3.86E+008

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 = 128.2093 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 135.8093 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.001 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 0.945 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]

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 : 9.276E+006 L/kg (MCI method)

Log Koc: 6.967 (MCI method)

Koc : 2.817E+007 L/kg (Kow method)

Log Koc: 7.450 (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 = 1.023 (BCF = 10.54 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.4648 days (HL = 29.16 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.048 (BCF = 0.8956)

Log BAF Arnot-Gobas method (upper trophic) = 0.441 (BAF = 2.762)

log Kow used: 13.33 (estimated)

Volatilization from Water:

Henry LC: 3.32E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.195E+006 hours (1.748E+005 days)

Half-Life from Model Lake : 4.577E+007 hours (1.907E+006 days)

Removal In Wastewater Treatment:

Total removal: 94.04 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.26 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 0.0985 1.03 1000

Water 24.1 360 1000

Soil 75.8 720 1000

Sediment 0.00619 3.24e+003 0

Persistence Time: 474 hr

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