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:

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

CHEM :

MOL FOR: C11 H18 O2

MOL WT : 182.26

------------------------------ EPI SUMMARY (v4.11) --------------------------

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 v1.68 estimate) = 3.88

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

Boiling Pt (deg C): 222.76 (Adapted Stein & Brown method)

Melting Pt (deg C): -11.26 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.114 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 15.2 (Mean VP of Antoine & Grain methods)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 26.23

log Kow used: 3.88 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 53.81 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters

Vinyl/Allyl Esters

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

Bond Method : 1.11E-003 atm-m3/mole (1.12E+002 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: 1.042E-003 atm-m3/mole (1.056E+002 Pa-m3/mole)

VP: 0.114 mm Hg (source: MPBPVP)

WS: 26.2 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.88 (KowWin est)

Log Kaw used: -1.343 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.223

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9434

Biowin2 (Non-Linear Model) : 0.9982

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2349 (weeks )

Biowin4 (Primary Survey Model) : 4.0828 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6430

Biowin6 (MITI Non-Linear Model): 0.7465

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0756

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): 14.1 Pa (0.106 mm Hg)

Log Koa (Koawin est ): 5.223

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

Mackay model : 2.12E-007

Octanol/air (Koa) model: 4.1E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 7.67E-006

Mackay model : 1.7E-005

Octanol/air (Koa) model: 3.28E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 90.1738 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 97.7738 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.423 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.313 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 14.200000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 21.200001 E-17 cm3/molecule-sec [Trans-]

Half-Life = 1.937 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 1.297 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

1.23E-005 (Junge-Pankow, Mackay avg)

3.28E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 343.5 L/kg (MCI method)

Log Koc: 2.536 (MCI method)

Koc : 1013 L/kg (Kow method)

Log Koc: 3.006 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 9.082E-002 L/mol-sec

Kb Half-Life at pH 8: 88.325 days

Kb Half-Life at pH 7: 2.418 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 2.225 (BCF = 167.9 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6735 days (HL = 0.2121 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.909 (BCF = 81.18)

Log BAF Arnot-Gobas method (upper trophic) = 1.909 (BAF = 81.19)

log Kow used: 3.88 (estimated)

Volatilization from Water:

Henry LC: 0.00111 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.09 hours

Half-Life from Model Lake : 136 hours (5.667 days)

Removal In Wastewater Treatment:

Total removal: 46.09 percent

Total biodegradation: 0.22 percent

Total sludge adsorption: 21.55 percent

Total to Air: 24.32 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.334 1.15 1000

Water 23.7 360 1000

Soil 75.7 720 1000

Sediment 0.343 3.24e+003 0

Persistence Time: 289 hr

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