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: 065405-73-4

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

CHEM : Acetaldehyde, (3,7-dimethyl-2,6-octadienyl)oxy -, (E)-

MOL FOR: C12 H20 O2

MOL WT : 196.29

------------------------------ 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) = 3.17

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

Boiling Pt (deg C): 271.31 (Adapted Stein & Brown method)

Melting Pt (deg C): 11.37 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00859 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 1.15 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 89.53

log Kow used: 3.17 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2252.7 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Aldehydes (Mono)

Vinyl/Allyl Ethers

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

Bond Method : 7.76E-005 atm-m3/mole (7.86E+000 Pa-m3/mole)

Group Method: 5.48E-006 atm-m3/mole (5.55E-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: 2.478E-005 atm-m3/mole (2.511E+000 Pa-m3/mole)

VP: 0.00859 mm Hg (source: MPBPVP)

WS: 89.5 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.17 (KowWin est)

Log Kaw used: -2.499 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.669

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.5914

Biowin2 (Non-Linear Model) : 0.9815

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7790 (weeks )

Biowin4 (Primary Survey Model) : 3.7514 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7523

Biowin6 (MITI Non-Linear Model): 0.7906

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4196

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): 1.18 Pa (0.00883 mm Hg)

Log Koa (Koawin est ): 5.669

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

Mackay model : 2.55E-006

Octanol/air (Koa) model: 1.15E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 9.2E-005

Mackay model : 0.000204

Octanol/air (Koa) model: 9.16E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 245.5491 E-12 cm3/molecule-sec

Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.523 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):

0.000148 (Junge-Pankow, Mackay avg)

9.16E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 39.58 L/kg (MCI method)

Log Koc: 1.597 (MCI method)

Koc : 228.4 L/kg (Kow method)

Log Koc: 2.359 (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 = 1.759 (BCF = 57.43 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1871 days (HL = 1.539 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.102 (BCF = 126.5)

Log BAF Arnot-Gobas method (upper trophic) = 2.102 (BAF = 126.5)

log Kow used: 3.17 (estimated)

Volatilization from Water:

Henry LC: 7.76E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 12 hours

Half-Life from Model Lake : 248.4 hours (10.35 days)

Removal In Wastewater Treatment:

Total removal: 10.94 percent

Total biodegradation: 0.13 percent

Total sludge adsorption: 7.14 percent

Total to Air: 3.67 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0486 0.245 1000

Water 31.9 360 1000

Soil 68 720 1000

Sediment 0.111 3.24e+003 0

Persistence Time: 337 hr

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