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: 000923-69-3

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

CHEM : 2-Octene, 8,8-dimethoxy-2,6-dimethyl-

MOL FOR: C12 H24 O2

MOL WT : 200.32

------------------------------ 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) = 3.92

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

Boiling Pt (deg C): 223.16 (Adapted Stein & Brown method)

Melting Pt (deg C): -18.05 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.169 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 22.5 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 19.61

log Kow used: 3.92 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 224.34 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 6.73E-004 atm-m3/mole (6.81E+001 Pa-m3/mole)

Group Method: 2.39E-004 atm-m3/mole (2.42E+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: 2.272E-003 atm-m3/mole (2.302E+002 Pa-m3/mole)

VP: 0.169 mm Hg (source: MPBPVP)

WS: 19.6 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.92 (KowWin est)

Log Kaw used: -1.560 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.480

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : -0.0425

Biowin2 (Non-Linear Model) : 0.0012

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7391 (weeks-months)

Biowin4 (Primary Survey Model) : 3.5392 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1743

Biowin6 (MITI Non-Linear Model): 0.0947

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4035

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): 21.1 Pa (0.158 mm Hg)

Log Koa (Koawin est ): 5.480

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

Mackay model : 1.42E-007

Octanol/air (Koa) model: 7.41E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.14E-006

Mackay model : 1.14E-005

Octanol/air (Koa) model: 5.93E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 104.6419 E-12 cm3/molecule-sec

Half-Life = 0.102 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.227 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):

8.27E-006 (Junge-Pankow, Mackay avg)

5.93E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 197.2 L/kg (MCI method)

Log Koc: 2.295 (MCI method)

Koc : 816.9 L/kg (Kow method)

Log Koc: 2.912 (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 = 2.253 (BCF = 179 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.1218 days (HL = 1.324 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.532 (BCF = 340.1)

Log BAF Arnot-Gobas method (upper trophic) = 2.532 (BAF = 340.3)

log Kow used: 3.92 (estimated)

Volatilization from Water:

Henry LC: 0.000673 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.676 hours

Half-Life from Model Lake : 147.9 hours (6.161 days)

Removal In Wastewater Treatment:

Total removal: 40.99 percent

Total biodegradation: 0.25 percent

Total sludge adsorption: 23.96 percent

Total to Air: 16.78 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.116 0.507 1000

Water 22.3 900 1000

Soil 77.3 1.8e+003 1000

Sediment 0.259 8.1e+003 0

Persistence Time: 436 hr

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