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: 000122-67-8

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

CHEM : 2-Propenoic acid, 3-phenyl-, 2-methylpropyl ester

MOL FOR: C13 H16 O2

MOL WT : 204.27

------------------------------ 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) = 3.76

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

Boiling Pt (deg C): 280.47 (Adapted Stein & Brown method)

Melting Pt (deg C): 21.36 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00547 (Modified Grain method)

VP (Pa, 25 deg C) : 0.729 (Modified Grain method)

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

Water Solubility at 25 deg C (mg/L): 25.75

log Kow used: 3.76 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 30.103 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Acrylates

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

Bond Method : 9.69E-006 atm-m3/mole (9.82E-001 Pa-m3/mole)

Group Method: 2.62E-006 atm-m3/mole (2.66E-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: 5.710E-005 atm-m3/mole (5.785E+000 Pa-m3/mole)

VP: 0.00547 mm Hg (source: MPBPVP)

WS: 25.8 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.76 (KowWin est)

Log Kaw used: -3.402 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.162

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9526

Biowin2 (Non-Linear Model) : 0.9975

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9100 (weeks )

Biowin4 (Primary Survey Model) : 3.7869 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5012

Biowin6 (MITI Non-Linear Model): 0.5252

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3029

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): 0.729 Pa (0.00547 mm Hg)

Log Koa (Koawin est ): 7.162

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

Mackay model : 4.11E-006

Octanol/air (Koa) model: 3.56E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000149

Mackay model : 0.000329

Octanol/air (Koa) model: 0.000285

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 26.1320 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 28.7920 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 4.912 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 4.458 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

0.000239 (Junge-Pankow, Mackay avg)

0.000285 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1113 L/kg (MCI method)

Log Koc: 3.047 (MCI method)

Koc : 869.5 L/kg (Kow method)

Log Koc: 2.939 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 6.176E-003 L/mol-sec

Kb Half-Life at pH 8: 3.556 years

Kb Half-Life at pH 7: 35.562 years

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

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.146 (BCF = 139.9 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8450 days (HL = 0.1429 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.744 (BCF = 55.46)

Log BAF Arnot-Gobas method (upper trophic) = 1.744 (BAF = 55.46)

log Kow used: 3.76 (estimated)

Volatilization from Water:

Henry LC: 2.62E-006 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 320.8 hours (13.37 days)

Half-Life from Model Lake : 3620 hours (150.8 days)

Removal In Wastewater Treatment:

Total removal: 20.52 percent

Total biodegradation: 0.24 percent

Total sludge adsorption: 20.16 percent

Total to Air: 0.12 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.665 7.14 1000

Water 24.5 360 1000

Soil 73.9 720 1000

Sediment 0.949 3.24e+003 0

Persistence Time: 467 hr

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