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: 16491-63-7

SMILES : C1(C(=O)OCC=C)CCCCC1

CHEM : Cyclohexanecarboxylic acid, 2-propenyl ester

MOL FOR: C10 H16 O2

MOL WT : 168.24

------------------------------ 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) = 3.49

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

Boiling Pt (deg C): 217.83 (Adapted Stein & Brown method)

Melting Pt (deg C): -4.61 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.146 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 19.5 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 65.76

log Kow used: 3.49 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 307.39 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 : 4.19E-004 atm-m3/mole (4.24E+001 Pa-m3/mole)

Group Method: 1.62E-004 atm-m3/mole (1.64E+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: 4.915E-004 atm-m3/mole (4.980E+001 Pa-m3/mole)

VP: 0.146 mm Hg (source: MPBPVP)

WS: 65.8 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.49 (KowWin est)

Log Kaw used: -1.766 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.256

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8416

Biowin2 (Non-Linear Model) : 0.9910

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9676 (weeks )

Biowin4 (Primary Survey Model) : 3.8340 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7344

Biowin6 (MITI Non-Linear Model): 0.8433

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2527

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): 18.1 Pa (0.136 mm Hg)

Log Koa (Koawin est ): 5.256

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

Mackay model : 1.65E-007

Octanol/air (Koa) model: 4.43E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.98E-006

Mackay model : 1.32E-005

Octanol/air (Koa) model: 3.54E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 35.7695 E-12 cm3/molecule-sec

Half-Life = 0.299 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 3.588 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec

Half-Life = 0.955 Days (at 7E11 mol/cm3)

Half-Life = 22.920 Hrs

Fraction sorbed to airborne particulates (phi):

9.61E-006 (Junge-Pankow, Mackay avg)

3.54E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 223.1 L/kg (MCI method)

Log Koc: 2.349 (MCI method)

Koc : 616.5 L/kg (Kow method)

Log Koc: 2.790 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.283E-002 L/mol-sec

Kb Half-Life at pH 8: 244.333 days

Kb Half-Life at pH 7: 6.689 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.969 (BCF = 93.05 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.8423 days (HL = 0.1438 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.710 (BCF = 51.26)

Log BAF Arnot-Gobas method (upper trophic) = 1.710 (BAF = 51.26)

log Kow used: 3.49 (estimated)

Volatilization from Water:

Henry LC: 0.000162 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 6.011 hours

Half-Life from Model Lake : 174.3 hours (7.264 days)

Removal In Wastewater Treatment:

Total removal: 18.89 percent

Total biodegradation: 0.17 percent

Total sludge adsorption: 12.19 percent

Total to Air: 6.53 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.863 5.46 1000

Water 22.9 360 1000

Soil 76 720 1000

Sediment 0.237 3.24e+003 0

Persistence Time: 387 hr

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