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: 052474-60-9

SMILES : O=CC(CCC=C1CCC=C(C)C)(C1)C

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

MOL FOR: C14 H22 O1

MOL WT : 206.33

------------------------------ 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) = 5.19

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

Boiling Pt (deg C): 285.50 (Adapted Stein & Brown method)

Melting Pt (deg C): 47.47 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00262 (Modified Grain method)

VP (Pa, 25 deg C) : 0.349 (Modified Grain method)

Subcooled liquid VP: 0.0042 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 1.512

log Kow used: 5.19 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 40.175 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

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

Bond Method : 9.66E-004 atm-m3/mole (9.79E+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: 4.704E-004 atm-m3/mole (4.767E+001 Pa-m3/mole)

VP: 0.00262 mm Hg (source: MPBPVP)

WS: 1.51 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.19 (KowWin est)

Log Kaw used: -1.403 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.593

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7500

Biowin2 (Non-Linear Model) : 0.9961

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5534 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5933 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7489

Biowin6 (MITI Non-Linear Model): 0.8015

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0694

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): 0.56 Pa (0.0042 mm Hg)

Log Koa (Koawin est ): 6.593

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

Mackay model : 5.36E-006

Octanol/air (Koa) model: 9.62E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000193

Mackay model : 0.000428

Octanol/air (Koa) model: 7.69E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 206.9318 E-12 cm3/molecule-sec

Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.620 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec

Half-Life = 0.013 Days (at 7E11 mol/cm3)

Half-Life = 19.189 Min

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.000311 (Junge-Pankow, Mackay avg)

7.69E-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 : 3686 L/kg (Kow method)

Log Koc: 3.567 (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 = 3.089 (BCF = 1227 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.7460 days (HL = 5.571 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.278 (BCF = 1895)

Log BAF Arnot-Gobas method (upper trophic) = 3.361 (BAF = 2297)

log Kow used: 5.19 (estimated)

Volatilization from Water:

Henry LC: 0.000966 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.336 hours

Half-Life from Model Lake : 145.9 hours (6.08 days)

Removal In Wastewater Treatment:

Total removal: 84.38 percent

Total biodegradation: 0.66 percent

Total sludge adsorption: 79.42 percent

Total to Air: 4.30 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0453 0.254 1000

Water 17 900 1000

Soil 82.5 1.8e+003 1000

Sediment 0.439 8.1e+003 0

Persistence Time: 539 hr

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