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: 140-27-2

SMILES : O=C(OCC=Cc(cccc1)c1)CC(C)C

CHEM : Butanoic acid, 3-methyl-, 3-phenyl-2-propenyl ester

MOL FOR: C14 H18 O2

MOL WT : 218.30

------------------------------ 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) = 4.25

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

Boiling Pt (deg C): 295.86 (Adapted Stein & Brown method)

Melting Pt (deg C): 32.06 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0021 (Modified Grain method)

VP (Pa, 25 deg C) : 0.28 (Modified Grain method)

Subcooled liquid VP: 0.00243 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 8.282

log Kow used: 4.25 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 9.342 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


Vinyl/Allyl Esters

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

Bond Method : 2.41E-005 atm-m3/mole (2.44E+000 Pa-m3/mole)

Group Method: 9.52E-006 atm-m3/mole (9.64E-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: 7.283E-005 atm-m3/mole (7.380E+000 Pa-m3/mole)

VP: 0.0021 mm Hg (source: MPBPVP)

WS: 8.28 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.25 (KowWin est)

Log Kaw used: -3.006 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.256

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9459

Biowin2 (Non-Linear Model) : 0.9969

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8790 (weeks )

Biowin4 (Primary Survey Model) : 3.7666 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5089

Biowin6 (MITI Non-Linear Model): 0.5314

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3289

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): 0.324 Pa (0.00243 mm Hg)

Log Koa (Koawin est ): 7.256

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

Mackay model : 9.26E-006

Octanol/air (Koa) model: 4.43E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000334

Mackay model : 0.00074

Octanol/air (Koa) model: 0.000354

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 62.8045 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 70.4044 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.044 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.823 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):

0.000537 (Junge-Pankow, Mackay avg)

0.000354 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2029 L/kg (MCI method)

Log Koc: 3.307 (MCI method)

Koc : 1623 L/kg (Kow method)

Log Koc: 3.210 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 4.834E-002 L/mol-sec

Kb Half-Life at pH 8: 165.952 days

Kb Half-Life at pH 7: 4.544 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.470 (BCF = 295 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7058 days (HL = 0.1969 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.907 (BCF = 80.63)

Log BAF Arnot-Gobas method (upper trophic) = 1.907 (BAF = 80.64)

log Kow used: 4.25 (estimated)

Volatilization from Water:

Henry LC: 9.52E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 92.37 hours (3.849 days)

Half-Life from Model Lake : 1132 hours (47.15 days)

Removal In Wastewater Treatment:

Total removal: 42.80 percent

Total biodegradation: 0.42 percent

Total sludge adsorption: 42.09 percent

Total to Air: 0.30 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.211 2.03 1000

Water 23.9 360 1000

Soil 74.3 720 1000

Sediment 1.58 3.24e+003 0

Persistence Time: 463 hr

Top of Page Home
Copyright © 1980-2021 The Good Scents Company (tgsc) Disclaimer Privacy Policy