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: 066327-54-6

SMILES : O=CC(CCC(=C1)CCCC(C)C)(C1)C

CHEM : 3-Cyclohexene-1-carboxaldehyde, 1-methyl-4-(4-methylpentyl)-

MOL FOR: C14 H24 O1

MOL WT : 208.35

------------------------------ 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) = 5.27

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

Boiling Pt (deg C): 275.39 (Adapted Stein & Brown method)

Melting Pt (deg C): 46.54 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00454 (Modified Grain method)

VP (Pa, 25 deg C) : 0.605 (Modified Grain method)

Subcooled liquid VP: 0.00714 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1.248

log Kow used: 5.27 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 18.7 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

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

Bond Method : 9.31E-004 atm-m3/mole (9.43E+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: 9.973E-004 atm-m3/mole (1.011E+002 Pa-m3/mole)

VP: 0.00454 mm Hg (source: MPBPVP)

WS: 1.25 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.27 (KowWin est)

Log Kaw used: -1.420 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.690

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7491

Biowin2 (Non-Linear Model) : 0.9960

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5490 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5903 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7355

Biowin6 (MITI Non-Linear Model): 0.8373

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1357

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): 0.952 Pa (0.00714 mm Hg)

Log Koa (Koawin est ): 6.690

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

Mackay model : 3.15E-006

Octanol/air (Koa) model: 1.2E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000114

Mackay model : 0.000252

Octanol/air (Koa) model: 9.62E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 124.1578 E-12 cm3/molecule-sec

Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.034 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec

Half-Life = 0.027 Days (at 7E11 mol/cm3)

Half-Life = 38.378 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000183 (Junge-Pankow, Mackay avg)

9.62E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 471.1 L/kg (MCI method)

Log Koc: 2.673 (MCI method)

Koc : 4081 L/kg (Kow method)

Log Koc: 3.611 (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 = 3.145 (BCF = 1397 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.5011 days (HL = 3.17 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.070 (BCF = 1176)

Log BAF Arnot-Gobas method (upper trophic) = 3.109 (BAF = 1284)

log Kow used: 5.27 (estimated)

Volatilization from Water:

Henry LC: 0.000931 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.381 hours

Half-Life from Model Lake : 147 hours (6.125 days)

Removal In Wastewater Treatment:

Total removal: 85.74 percent

Total biodegradation: 0.68 percent

Total sludge adsorption: 81.50 percent

Total to Air: 3.57 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0849 0.488 1000

Water 16.8 900 1000

Soil 82.7 1.8e+003 1000

Sediment 0.434 8.1e+003 0

Persistence Time: 547 hr

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