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: 65416-26-4

SMILES : O(C(C=CC(=C(CCC1)C)C1(C)C)C)CC

CHEM : Cyclohexene, 2-(3-ethoxy-1-butenyl)-1,3,3-trimethyl-

MOL FOR: C15 H26 O1

MOL WT : 222.37

------------------------------ 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) = 5.84

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

Boiling Pt (deg C): 270.94 (Adapted Stein & Brown method)

Melting Pt (deg C): 44.71 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0102 (Modified Grain method)

VP (Pa, 25 deg C) : 1.36 (Modified Grain method)

Subcooled liquid VP: 0.0154 mm Hg (25 deg C, Mod-Grain method)

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

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

Water Solubility at 25 deg C (mg/L): 0.3465

log Kow used: 5.84 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 14.816 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ethers

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

Bond Method : 1.33E-002 atm-m3/mole (1.35E+003 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: 8.613E-003 atm-m3/mole (8.727E+002 Pa-m3/mole)

VP: 0.0102 mm Hg (source: MPBPVP)

WS: 0.346 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.84 (KowWin est)

Log Kaw used: -0.265 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.105

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.1104

Biowin2 (Non-Linear Model) : 0.0050

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4870 (weeks-months)

Biowin4 (Primary Survey Model) : 3.3637 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1920

Biowin6 (MITI Non-Linear Model): 0.0825

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.8002

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): 2.05 Pa (0.0154 mm Hg)

Log Koa (Koawin est ): 6.105

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

Mackay model : 1.46E-006

Octanol/air (Koa) model: 3.13E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.28E-005

Mackay model : 0.000117

Octanol/air (Koa) model: 2.5E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 282.6201 E-12 cm3/molecule-sec

Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 27.249 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 222.446243 E-17 cm3/molecule-sec

Half-Life = 0.005 Days (at 7E11 mol/cm3)

Half-Life = 7.419 Min

Fraction sorbed to airborne particulates (phi):

8.48E-005 (Junge-Pankow, Mackay avg)

2.5E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 4193 L/kg (MCI method)

Log Koc: 3.623 (MCI method)

Koc : 1.161E+004 L/kg (Kow method)

Log Koc: 4.065 (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 = 3.518 (BCF = 3297 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.9098 days (HL = 8.125 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.420 (BCF = 2629)

Log BAF Arnot-Gobas method (upper trophic) = 3.870 (BAF = 7406)

log Kow used: 5.84 (estimated)

Volatilization from Water:

Henry LC: 0.0133 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.587 hours

Half-Life from Model Lake : 142.4 hours (5.931 days)

Removal In Wastewater Treatment:

Total removal: 93.51 percent

Total biodegradation: 0.61 percent

Total sludge adsorption: 82.31 percent

Total to Air: 10.59 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.0244 0.109 1000

Water 17.5 900 1000

Soil 78.4 1.8e+003 1000

Sediment 4.09 8.1e+003 0

Persistence Time: 460 hr

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