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: 76236-22-1

SMILES : CCC(C)C(=O)Oc1c(cc(cc1)C=CC)OC

CHEM : [2-methoxy-4-[(E)-prop-1-enyl]phenyl] 2-methylbutanoate

MOL FOR: C15 H20 O3

MOL WT : 248.32

------------------------------ 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) = 4.38

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

Boiling Pt (deg C): 324.43 (Adapted Stein & Brown method)

Melting Pt (deg C): 78.68 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000163 (Modified Grain method)

VP (Pa, 25 deg C) : 0.0217 (Modified Grain method)

Subcooled liquid VP: 0.000528 mm Hg (25 deg C, Mod-Grain method)

: 0.0704 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 4.349

log Kow used: 4.38 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5.1366 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 7.21E-006 atm-m3/mole (7.31E-001 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: 1.225E-005 atm-m3/mole (1.241E+000 Pa-m3/mole)

VP: 0.000163 mm Hg (source: MPBPVP)

WS: 4.35 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.38 (KowWin est)

Log Kaw used: -3.531 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.911

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9354

Biowin2 (Non-Linear Model) : 0.9970

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7325 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7955 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5498

Biowin6 (MITI Non-Linear Model): 0.4876

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2945

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.0704 Pa (0.000528 mm Hg)

Log Koa (Koawin est ): 7.911

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

Mackay model : 4.26E-005

Octanol/air (Koa) model: 2E-005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00154

Mackay model : 0.0034

Octanol/air (Koa) model: 0.0016

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 74.4385 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 82.0385 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.724 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.565 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

0.00247 (Junge-Pankow, Mackay avg)

0.0016 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1305 L/kg (MCI method)

Log Koc: 3.116 (MCI method)

Koc : 2178 L/kg (Kow method)

Log Koc: 3.338 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 1.663E-001 L/mol-sec

Kb Half-Life at pH 8: 48.237 days

Kb Half-Life at pH 7: 1.321 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.560 (BCF = 363.3 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2736 days (HL = 0.5326 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.316 (BCF = 207.3)

Log BAF Arnot-Gobas method (upper trophic) = 2.317 (BAF = 207.3)

log Kow used: 4.38 (estimated)

Volatilization from Water:

Henry LC: 7.21E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 129.6 hours (5.399 days)

Half-Life from Model Lake : 1546 hours (64.4 days)

Removal In Wastewater Treatment:

Total removal: 49.73 percent

Total biodegradation: 0.47 percent

Total sludge adsorption: 49.07 percent

Total to Air: 0.20 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0871 1.86 1000

Water 17.7 900 1000

Soil 81 1.8e+003 1000

Sediment 1.29 8.1e+003 0

Persistence Time: 1.04e+003 hr

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