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: 14250-74-9

SMILES : CCCCCCC(C)(C)C(=O)OC

CHEM :

MOL FOR: C11 H22 O2

MOL WT : 186.30

------------------------------ 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) = 4.19

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

Boiling Pt (deg C): 210.72 (Adapted Stein & Brown method)

Melting Pt (deg C): -2.65 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.21 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 28.1 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 13.52

log Kow used: 4.19 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 35.289 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

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

Bond Method : 1.69E-003 atm-m3/mole (1.71E+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: 3.808E-003 atm-m3/mole (3.858E+002 Pa-m3/mole)

VP: 0.21 mm Hg (source: MPBPVP)

WS: 13.5 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.19 (KowWin est)

Log Kaw used: -1.161 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.351

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7575

Biowin2 (Non-Linear Model) : 0.9897

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0139 (weeks )

Biowin4 (Primary Survey Model) : 3.9235 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.8180

Biowin6 (MITI Non-Linear Model): 0.9018

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.1676

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): 25.9 Pa (0.194 mm Hg)

Log Koa (Koawin est ): 5.351

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

Mackay model : 1.16E-007

Octanol/air (Koa) model: 5.51E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.19E-006

Mackay model : 9.28E-006

Octanol/air (Koa) model: 4.41E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 7.5205 E-12 cm3/molecule-sec

Half-Life = 1.422 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 17.067 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

6.73E-006 (Junge-Pankow, Mackay avg)

4.41E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 283.5 L/kg (MCI method)

Log Koc: 2.453 (MCI method)

Koc : 1504 L/kg (Kow method)

Log Koc: 3.177 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 6.186E-003 L/mol-sec

Kb Half-Life at pH 8: 3.551 years

Kb Half-Life at pH 7: 35.505 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 2.432 (BCF = 270.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6503 days (HL = 0.2237 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.956 (BCF = 90.34)

Log BAF Arnot-Gobas method (upper trophic) = 1.956 (BAF = 90.34)

log Kow used: 4.19 (estimated)

Volatilization from Water:

Henry LC: 0.00169 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.866 hours

Half-Life from Model Lake : 134.8 hours (5.617 days)

Removal In Wastewater Treatment:

Total removal: 59.90 percent

Total biodegradation: 0.29 percent

Total sludge adsorption: 33.47 percent

Total to Air: 26.15 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 8.21 34.1 1000

Water 25.9 360 1000

Soil 65.6 720 1000

Sediment 0.322 3.24e+003 0

Persistence Time: 258 hr

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