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 Num: 076649-22-4

SMILES : CCCCCC(=O)OCC=C(C)C

CHEM : Hexanoic acid, 3-methyl-2-butenyl ester

MOL FOR: C11 H20 O2

MOL WT : 184.28

------------------------------ EPI SUMMARY (v4.00) --------------------------

Physical Property Inputs:

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

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

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

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

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

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

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 4.14

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

Boiling Pt (deg C): 230.32 (Adapted Stein & Brown method)

Melting Pt (deg C): -7.66 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0769 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 10.3 (Mean VP of Antoine & Grain methods)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 15.2

log Kow used: 4.14 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 51.563 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

Vinyl/Allyl Esters

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

Bond Method : 1.76E-003 atm-m3/mole (1.78E+002 Pa-m3/mole)

Group Method: 9.30E-004 atm-m3/mole (9.42E+001 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: 1.227E-003 atm-m3/mole (1.243E+002 Pa-m3/mole)

VP: 0.0769 mm Hg (source: MPBPVP)

WS: 15.2 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.14 (KowWin est)

Log Kaw used: -1.143 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.283

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9424

Biowin2 (Non-Linear Model) : 0.9982

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2305 (weeks )

Biowin4 (Primary Survey Model) : 4.0799 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7621

Biowin6 (MITI Non-Linear Model): 0.8683

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5079

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): 9.68 Pa (0.0726 mm Hg)

Log Koa (Koawin est ): 5.283

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

Mackay model : 3.1E-007

Octanol/air (Koa) model: 4.71E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.12E-005

Mackay model : 2.48E-005

Octanol/air (Koa) model: 3.77E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 93.1647 E-12 cm3/molecule-sec

Half-Life = 0.115 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.378 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec

Half-Life = 0.027 Days (at 7E11 mol/cm3)

Half-Life = 38.378 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1.8E-005 (Junge-Pankow, Mackay avg)

3.77E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 328.2 L/kg (MCI method)

Log Koc: 2.516 (MCI method)

Koc : 1411 L/kg (Kow method)

Log Koc: 3.149 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.798E-001 L/mol-sec

Kb Half-Life at pH 8: 44.625 days

Kb Half-Life at pH 7: 1.222 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.401 (BCF = 251.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5076 days (HL = 0.3108 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.084 (BCF = 121.4)

Log BAF Arnot-Gobas method (upper trophic) = 2.084 (BAF = 121.4)

log Kow used: 4.14 (estimated)

Volatilization from Water:

Henry LC: 0.00093 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.24 hours

Half-Life from Model Lake : 138.3 hours (5.761 days)

Removal In Wastewater Treatment:

Total removal: 51.42 percent

Total biodegradation: 0.30 percent

Total sludge adsorption: 32.86 percent

Total to Air: 18.25 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.144 0.519 1000

Water 23.2 360 1000

Soil 76.3 720 1000

Sediment 0.325 3.24e+003 0

Persistence Time: 299 hr

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