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: 21040-45-9

SMILES : CC(=O)OCC=Cc1ccccc1

CHEM : [(E)-3-phenylprop-2-enyl] acetate

MOL FOR: C11 H12 O2

MOL WT : 176.22

------------------------------ 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) = 2.85

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

Boiling Pt (deg C): 257.46 (Adapted Stein & Brown method)

Melting Pt (deg C): 20.45 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0121 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.62 (Mean VP of Antoine & Grain methods)

BP (exp database): 265 deg C

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

Water Solubility at 25 deg C (mg/L): 212.3

log Kow used: 2.85 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 183.76 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 : 1.03E-005 atm-m3/mole (1.04E+000 Pa-m3/mole)

Group Method: 2.81E-006 atm-m3/mole (2.85E-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: 1.322E-005 atm-m3/mole (1.339E+000 Pa-m3/mole)

VP: 0.0121 mm Hg (source: MPBPVP)

WS: 212 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.85 (KowWin est)

Log Kaw used: -3.376 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.226

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9659

Biowin2 (Non-Linear Model) : 0.9983

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9720 (weeks )

Biowin4 (Primary Survey Model) : 3.8273 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6349

Biowin6 (MITI Non-Linear Model): 0.7293

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5483

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): 1.64 Pa (0.0123 mm Hg)

Log Koa (Koawin est ): 6.226

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

Mackay model : 1.83E-006

Octanol/air (Koa) model: 4.13E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.61E-005

Mackay model : 0.000146

Octanol/air (Koa) model: 3.3E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 59.7697 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 67.3697 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.147 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.905 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):

0.000106 (Junge-Pankow, Mackay avg)

3.3E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 380.7 L/kg (MCI method)

Log Koc: 2.581 (MCI method)

Koc : 272.9 L/kg (Kow method)

Log Koc: 2.436 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.467E-001 L/mol-sec

Kb Half-Life at pH 8: 23.141 days

Kb Half-Life at pH 7: 231.410 days

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 1.546 (BCF = 35.17 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1062 days (HL = 0.07831 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.343 (BCF = 22)

Log BAF Arnot-Gobas method (upper trophic) = 1.343 (BAF = 22)

log Kow used: 2.85 (estimated)

Volatilization from Water:

Henry LC: 2.81E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 277.9 hours (11.58 days)

Half-Life from Model Lake : 3143 hours (131 days)

Removal In Wastewater Treatment:

Total removal: 4.75 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 4.48 percent

Total to Air: 0.15 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.216 2.08 1000

Water 25.5 360 1000

Soil 73.9 720 1000

Sediment 0.402 3.24e+003 0

Persistence Time: 454 hr

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