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: 112-79-8

SMILES : O=C(O)CCCCCCCC=CCCCCCCCC

CHEM : ELAIDIC ACID

MOL FOR: C18 H34 O2

MOL WT : 282.47

------------------------------ 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) = 7.73

Log Kow (Exper. database match) = 7.64

Exper. Ref: SANGSTER (1993)

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

Boiling Pt (deg C): 385.62 (Adapted Stein & Brown method)

Melting Pt (deg C): 132.66 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.13E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00684 (Modified Grain method)

MP (exp database): 44 deg C

BP (exp database): 237.5 @ 18 mm Hg deg C

VP (exp database): 1.40E-06 mm Hg (1.87E-004 Pa) at 25 deg C

Subcooled liquid VP: 2.16E-006 mm Hg (25 deg C, exp database VP )

: 0.000288 Pa (25 deg C, exp database VP )

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

Water Solubility at 25 deg C (mg/L): 0.01151

log Kow used: 7.64 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.020522 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics-acid

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

Bond Method : 4.48E-005 atm-m3/mole (4.54E+000 Pa-m3/mole)

Group Method: 1.94E-005 atm-m3/mole (1.97E+000 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.657E-003 atm-m3/mole (1.678E+002 Pa-m3/mole)

VP: 5.13E-005 mm Hg (source: MPBPVP)

WS: 0.0115 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.64 (exp database)

Log Kaw used: -2.737 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 10.377

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7942

Biowin2 (Non-Linear Model) : 0.8152

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2379 (weeks )

Biowin4 (Primary Survey Model) : 4.0948 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7576

Biowin6 (MITI Non-Linear Model): 0.8313

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.8424

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): 0.000288 Pa (2.16E-006 mm Hg)

Log Koa (Koawin est ): 10.377

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

Mackay model : 0.0104

Octanol/air (Koa) model: 0.00585

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.273

Mackay model : 0.455

Octanol/air (Koa) model: 0.319

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 75.5258 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 83.1258 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.699 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.544 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):

0.364 (Junge-Pankow, Mackay avg)

0.319 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.17E+004 L/kg (MCI method)

Log Koc: 4.068 (MCI method)

Koc : 2.408E+004 L/kg (Kow method)

Log Koc: 4.382 (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 = 1.750 (BCF = 56.23 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.2825 days (HL = 19.17 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.839 (BCF = 690.2)

Log BAF Arnot-Gobas method (upper trophic) = 5.179 (BAF = 1.509e+005)

log Kow used: 7.64 (expkow database)

Volatilization from Water:

Henry LC: 1.94E-005 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 52.44 hours (2.185 days)

Half-Life from Model Lake : 713 hours (29.71 days)

Removal In Wastewater Treatment:

Total removal: 93.99 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.21 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 0.133 1.3 1000

Water 23.6 360 1000

Soil 73.6 720 1000

Sediment 2.61 3.24e+003 0

Persistence Time: 470 hr

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