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: 72203-97-5

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

CHEM : (3Z)-3,7-dimethylocta-3,6-dienal

MOL FOR: C10 H16 O1

MOL WT : 152.24

------------------------------ 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) = 3.45

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

Boiling Pt (deg C): 217.44 (Adapted Stein & Brown method)

Melting Pt (deg C): -26.74 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.149 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 19.9 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 84.71

log Kow used: 3.45 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1101 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Aldehydes

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

Bond Method : 7.05E-004 atm-m3/mole (7.15E+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: 3.523E-004 atm-m3/mole (3.570E+001 Pa-m3/mole)

VP: 0.149 mm Hg (source: MPBPVP)

WS: 84.7 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.45 (KowWin est)

Log Kaw used: -1.540 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.990

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9597

Biowin2 (Non-Linear Model) : 0.9997

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8851 (weeks )

Biowin4 (Primary Survey Model) : 3.8247 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7831

Biowin6 (MITI Non-Linear Model): 0.8640

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6249

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): 18.5 Pa (0.139 mm Hg)

Log Koa (Koawin est ): 4.990

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

Mackay model : 1.62E-007

Octanol/air (Koa) model: 2.4E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.85E-006

Mackay model : 1.29E-005

Octanol/air (Koa) model: 1.92E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 196.6024 E-12 cm3/molecule-sec

Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.653 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):

9.4E-006 (Junge-Pankow, Mackay avg)

1.92E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 48.65 L/kg (MCI method)

Log Koc: 1.687 (MCI method)

Koc : 401.9 L/kg (Kow method)

Log Koc: 2.604 (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 = 1.940 (BCF = 87.14 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.3593 days (HL = 2.287 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.354 (BCF = 225.9)

Log BAF Arnot-Gobas method (upper trophic) = 2.354 (BAF = 226)

log Kow used: 3.45 (estimated)

Volatilization from Water:

Henry LC: 0.000705 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.284 hours

Half-Life from Model Lake : 128.4 hours (5.349 days)

Removal In Wastewater Treatment:

Total removal: 31.40 percent

Total biodegradation: 0.14 percent

Total sludge adsorption: 10.50 percent

Total to Air: 20.75 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.139 0.257 1000

Water 40.6 360 1000

Soil 59.1 720 1000

Sediment 0.156 3.24e+003 0

Persistence Time: 181 hr

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