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: 159534-89-1

SMILES : CCCCCCC=CC#CCCCCCCCC(=O)OCC

CHEM :

MOL FOR: C20 H34 O2

MOL WT : 306.49

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 7.79

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

Boiling Pt (deg C): 372.57 (Adapted Stein & Brown method)

Melting Pt (deg C): 124.25 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.93E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000523 (Modified Grain method)

Subcooled liquid VP: 3.82E-005 mm Hg (25 deg C, Mod-Grain method)

: 0.00509 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.002496

log Kow used: 7.79 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.0024691 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

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

Bond Method : 1.44E-003 atm-m3/mole (1.46E+002 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: 6.350E-004 atm-m3/mole (6.434E+001 Pa-m3/mole)

VP: 3.93E-006 mm Hg (source: MPBPVP)

WS: 0.0025 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.79 (KowWin est)

Log Kaw used: -1.230 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 9.020

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8842

Biowin2 (Non-Linear Model) : 0.9898

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9604 (weeks )

Biowin4 (Primary Survey Model) : 3.9036 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7997

Biowin6 (MITI Non-Linear Model): 0.8585

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7219

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): 0.00509 Pa (3.82E-005 mm Hg)

Log Koa (Koawin est ): 9.020

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

Mackay model : 0.000589

Octanol/air (Koa) model: 0.000257

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.0208

Mackay model : 0.045

Octanol/air (Koa) model: 0.0201

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 113.2059 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 123.0859 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.134 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.043 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.571750 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 1.140500 E-17 cm3/molecule-sec [Trans-]

Half-Life = 2.004 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.005 Days (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

0.0329 (Junge-Pankow, Mackay avg)

0.0201 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 8.651E+004 L/kg (MCI method)

Log Koc: 4.937 (MCI method)

Koc : 1.474E+005 L/kg (Kow method)

Log Koc: 5.168 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 2.848E-002 L/mol-sec

Kb Half-Life at pH 8: 281.632 days

Kb Half-Life at pH 7: 7.711 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 3.140 (BCF = 1379 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.3475 days (HL = 2.226 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.823 (BCF = 66.55)

Log BAF Arnot-Gobas method (upper trophic) = 2.672 (BAF = 469.6)

log Kow used: 7.79 (estimated)

Volatilization from Water:

Henry LC: 0.00144 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.498 hours

Half-Life from Model Lake : 174 hours (7.252 days)

Removal In Wastewater Treatment:

Total removal: 94.01 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.21 percent

Total to Air: 0.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.232 2.17 1000

Water 18.8 360 1000

Soil 69.6 720 1000

Sediment 11.4 3.24e+003 0

Persistence Time: 497 hr

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