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: 016409-43-1

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

CHEM : 2H-Pyran, tetrahydro-4-methyl-2-(2-methyl-1-propenyl)-

MOL FOR: C10 H18 O1

MOL WT : 154.25

------------------------------ 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) = 3.58

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

Boiling Pt (deg C): 194.97 (Adapted Stein & Brown method)

Melting Pt (deg C): -29.92 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.657 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 87.6 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 63.97

log Kow used: 3.58 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 932.15 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 : 4.79E-004 atm-m3/mole (4.86E+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: 2.084E-003 atm-m3/mole (2.112E+002 Pa-m3/mole)

VP: 0.657 mm Hg (source: MPBPVP)

WS: 64 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.58 (KowWin est)

Log Kaw used: -1.708 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.288

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.3267

Biowin2 (Non-Linear Model) : 0.0684

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8496 (weeks )

Biowin4 (Primary Survey Model) : 3.6154 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3462

Biowin6 (MITI Non-Linear Model): 0.1828

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0145

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): 80.3 Pa (0.602 mm Hg)

Log Koa (Koawin est ): 5.288

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

Mackay model : 3.74E-008

Octanol/air (Koa) model: 4.76E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.35E-006

Mackay model : 2.99E-006

Octanol/air (Koa) model: 3.81E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 117.2719 E-12 cm3/molecule-sec

Half-Life = 0.091 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.094 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):

2.17E-006 (Junge-Pankow, Mackay avg)

3.81E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 268.7 L/kg (MCI method)

Log Koc: 2.429 (MCI method)

Koc : 652.7 L/kg (Kow method)

Log Koc: 2.815 (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 = 2.028 (BCF = 106.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.2918 days (HL = 1.958 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.430 (BCF = 268.9)

Log BAF Arnot-Gobas method (upper trophic) = 2.430 (BAF = 269.1)

log Kow used: 3.58 (estimated)

Volatilization from Water:

Henry LC: 0.000479 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.785 hours

Half-Life from Model Lake : 134.5 hours (5.605 days)

Removal In Wastewater Treatment:

Total removal: 28.90 percent

Total biodegradation: 0.17 percent

Total sludge adsorption: 13.63 percent

Total to Air: 15.10 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.113 0.495 1000

Water 22.5 360 1000

Soil 77.2 720 1000

Sediment 0.268 3.24e+003 0

Persistence Time: 333 hr

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