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: 762-26-5

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

CHEM : (4Z)-5,9-dimethyldeca-4,8-dienal

MOL FOR: C12 H20 O1

MOL WT : 180.29

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 4.43

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

Boiling Pt (deg C): 253.84 (Adapted Stein & Brown method)

Melting Pt (deg C): -4.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0222 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 2.96 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 9.086

log Kow used: 4.43 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 109.95 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

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

Bond Method : 1.24E-003 atm-m3/mole (1.26E+002 Pa-m3/mole)

Group Method: 1.20E-004 atm-m3/mole (1.21E+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: 5.796E-004 atm-m3/mole (5.873E+001 Pa-m3/mole)

VP: 0.0222 mm Hg (source: MPBPVP)

WS: 9.09 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.43 (KowWin est)

Log Kaw used: -1.295 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.725

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9463

Biowin2 (Non-Linear Model) : 0.9995

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8231 (weeks )

Biowin4 (Primary Survey Model) : 3.7843 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7984

Biowin6 (MITI Non-Linear Model): 0.8696

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6768

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): 2.91 Pa (0.0218 mm Hg)

Log Koa (Koawin est ): 5.725

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

Mackay model : 1.03E-006

Octanol/air (Koa) model: 1.3E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.73E-005

Mackay model : 8.26E-005

Octanol/air (Koa) model: 1.04E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 201.7698 E-12 cm3/molecule-sec

Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.636 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):

5.99E-005 (Junge-Pankow, Mackay avg)

1.04E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 161.6 L/kg (MCI method)

Log Koc: 2.208 (MCI method)

Koc : 1400 L/kg (Kow method)

Log Koc: 3.146 (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 = 2.588 (BCF = 387.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.6376 days (HL = 4.341 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.034 (BCF = 1081)

Log BAF Arnot-Gobas method (upper trophic) = 3.044 (BAF = 1107)

log Kow used: 4.43 (estimated)

Volatilization from Water:

Henry LC: 0.00012 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 7.921 hours

Half-Life from Model Lake : 199 hours (8.292 days)

Removal In Wastewater Treatment:

Total removal: 54.08 percent

Total biodegradation: 0.48 percent

Total sludge adsorption: 50.97 percent

Total to Air: 2.63 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0428 0.256 1000

Water 24.4 360 1000

Soil 75.4 720 1000

Sediment 0.198 3.24e+003 0

Persistence Time: 384 hr

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