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: 68132-50-3

SMILES : CCCCCCCCC=CCCCCCCCC(=O)ON(H)(H)(H)(H)

CHEM : Fatty acids, tall-oil, ammonium salts

MOL FOR: C18 H37 N1 O2

MOL WT : 299.50

------------------------------ 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) = 4.85

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

Boiling Pt (deg C): 504.92 (Adapted Stein & Brown method)

Melting Pt (deg C): 214.90 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 7.59E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 1.01E-006 (Modified Grain method)

MP (exp database): 71 deg C

Subcooled liquid VP: 2.06E-008 mm Hg (25 deg C, Mod-Grain method)

: 2.75E-006 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.8852

log Kow used: 4.85 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0040673 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 2.15E-013 atm-m3/mole (2.18E-008 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: 3.379E-009 atm-m3/mole (3.424E-004 Pa-m3/mole)

VP: 7.59E-009 mm Hg (source: MPBPVP)

WS: 0.885 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.85 (KowWin est)

Log Kaw used: -11.056 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 15.906

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7134

Biowin2 (Non-Linear Model) : 0.6455

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8357 (weeks )

Biowin4 (Primary Survey Model) : 3.6847 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5165

Biowin6 (MITI Non-Linear Model): 0.5557

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2179

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): 2.75E-006 Pa (2.06E-008 mm Hg)

Log Koa (Koawin est ): 15.906

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

Mackay model : 1.09

Octanol/air (Koa) model: 1.98E+003

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.975

Mackay model : 0.989

Octanol/air (Koa) model: 1

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 74.5004 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 82.1004 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.723 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.563 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):

0.982 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.337E+004 L/kg (MCI method)

Log Koc: 4.369 (MCI method)

Koc : 2391 L/kg (Kow method)

Log Koc: 3.378 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.157E+000 L/mol-sec

Kb Half-Life at pH 8: 6.931 days

Kb Half-Life at pH 7: 69.308 days

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

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) = 0.0022 days (HL = 1.005 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.598 (BCF = 396.5)

Log BAF Arnot-Gobas method (upper trophic) = 2.600 (BAF = 398)

log Kow used: 4.85 (estimated)

Volatilization from Water:

Henry LC: 2.15E-013 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.713E+009 hours (1.964E+008 days)

Half-Life from Model Lake : 5.141E+010 hours (2.142E+009 days)

Removal In Wastewater Treatment:

Total removal: 72.39 percent

Total biodegradation: 0.64 percent

Total sludge adsorption: 71.75 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 8.8e-006 1.31 1000

Water 13.9 360 1000

Soil 76.8 720 1000

Sediment 9.34 3.24e+003 0

Persistence Time: 857 hr

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