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: 94089-01-7

SMILES : CCCC=CCOC(=O)C(C)CC

CHEM : [(E)-hex-2-enyl] 2-methylbutanoate

MOL FOR: C11 H20 O2

MOL WT : 184.28

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

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 v1.67 estimate) = 4.01

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

Boiling Pt (deg C): 224.17 (Adapted Stein & Brown method)

Melting Pt (deg C): -9.97 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.106 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 14.1 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 19.61

log Kow used: 4.01 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 52.581 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 : 1.49E-003 atm-m3/mole (1.51E+002 Pa-m3/mole)

Group Method: 1.65E-003 atm-m3/mole (1.68E+002 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: 1.311E-003 atm-m3/mole (1.328E+002 Pa-m3/mole)

VP: 0.106 mm Hg (source: MPBPVP)

WS: 19.6 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.01 (KowWin est)

Log Kaw used: -1.215 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.225

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) : 0.6682

Biowin6 (MITI Non-Linear Model): 0.7999

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2426

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): 13.2 Pa (0.0989 mm Hg)

Log Koa (Koawin est ): 5.225

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

Mackay model : 2.28E-007

Octanol/air (Koa) model: 4.12E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 8.22E-006

Mackay model : 1.82E-005

Octanol/air (Koa) model: 3.3E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 62.5824 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 70.1824 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.051 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.829 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):

1.32E-005 (Junge-Pankow, Mackay avg)

3.3E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 350.5 L/kg (MCI method)

Log Koc: 2.545 (MCI method)

Koc : 1196 L/kg (Kow method)

Log Koc: 3.078 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 4.168E-002 L/mol-sec

Kb Half-Life at pH 8: 192.478 days

Kb Half-Life at pH 7: 5.270 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.315 (BCF = 206.6 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6640 days (HL = 0.2168 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.931 (BCF = 85.31)

Log BAF Arnot-Gobas method (upper trophic) = 1.931 (BAF = 85.31)

log Kow used: 4.01 (estimated)

Volatilization from Water:

Henry LC: 0.00165 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1.867 hours

Half-Life from Model Lake : 134.2 hours (5.591 days)

Removal In Wastewater Treatment:

Total removal: 55.01 percent

Total biodegradation: 0.23 percent

Total sludge adsorption: 25.61 percent

Total to Air: 29.16 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.479 1.4 1000

Water 25.8 360 1000

Soil 73.3 720 1000

Sediment 0.38 3.24e+003 0

Persistence Time: 257 hr

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