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: 067920-94-9

SMILES : O=CC(C(C=CC1(C2)C)(C2)C(C)C)C1

CHEM : Bicyclo[2.2.2]oct-5-ene-2-carboxaldehyde, 4-methyl-1-(1-methylethyl)-

MOL FOR: C13 H20 O1

MOL WT : 192.30

------------------------------ 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) = 4.09

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

Boiling Pt (deg C): 247.49 (Adapted Stein & Brown method)

Melting Pt (deg C): 47.06 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.019 (Modified Grain method)

VP (Pa, 25 deg C) : 2.54 (Modified Grain method)

Subcooled liquid VP: 0.0303 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 15.54

log Kow used: 4.09 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 55.236 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

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

Bond Method : 2.62E-004 atm-m3/mole (2.65E+001 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: 3.094E-004 atm-m3/mole (3.135E+001 Pa-m3/mole)

VP: 0.019 mm Hg (source: MPBPVP)

WS: 15.5 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.09 (KowWin est)

Log Kaw used: -1.970 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.060

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5728

Biowin2 (Non-Linear Model) : 0.9822

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3723 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4600 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7212

Biowin6 (MITI Non-Linear Model): 0.7524

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.5820

Ready Biodegradability Prediction: NO

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 4.04 Pa (0.0303 mm Hg)

Log Koa (Koawin est ): 6.060

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

Mackay model : 7.43E-007

Octanol/air (Koa) model: 2.82E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 2.68E-005

Mackay model : 5.94E-005

Octanol/air (Koa) model: 2.25E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 89.5557 E-12 cm3/molecule-sec

Half-Life = 0.119 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.433 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec

Half-Life = 6.549 Days (at 7E11 mol/cm3)

Fraction sorbed to airborne particulates (phi):

4.31E-005 (Junge-Pankow, Mackay avg)

2.25E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 248.8 L/kg (MCI method)

Log Koc: 2.396 (MCI method)

Koc : 908.1 L/kg (Kow method)

Log Koc: 2.958 (Kow method)

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

Rate constants can NOT be estimated for this structure!

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.362 (BCF = 230.3 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.5658 days (HL = 3.679 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.841 (BCF = 693.7)

Log BAF Arnot-Gobas method (upper trophic) = 2.845 (BAF = 699.3)

log Kow used: 4.09 (estimated)

Volatilization from Water:

Henry LC: 0.000262 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.514 hours

Half-Life from Model Lake : 165.5 hours (6.897 days)

Removal In Wastewater Treatment:

Total removal: 40.18 percent

Total biodegradation: 0.33 percent

Total sludge adsorption: 32.64 percent

Total to Air: 7.21 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.337 2.81 1000

Water 17.3 900 1000

Soil 82.2 1.8e+003 1000

Sediment 0.246 8.1e+003 0

Persistence Time: 673 hr

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