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: 024237-01-2

SMILES : O(C(CC(=C1)C)CCCC)C1C

CHEM : 2H-Pyran, 2-butyl-3,6-dihydro-4,6-dimethyl-

MOL FOR: C11 H20 O1

MOL WT : 168.28

------------------------------ 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) = 4.07

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

Boiling Pt (deg C): 214.86 (Adapted Stein & Brown method)

Melting Pt (deg C): -2.32 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.253 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 33.8 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 21

log Kow used: 4.07 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 114.26 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 : 5.05E-003 atm-m3/mole (5.12E+002 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: 2.668E-003 atm-m3/mole (2.703E+002 Pa-m3/mole)

VP: 0.253 mm Hg (source: MPBPVP)

WS: 21 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.07 (KowWin est)

Log Kaw used: -0.685 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.755

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.4285

Biowin2 (Non-Linear Model) : 0.2756

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1170 (weeks )

Biowin4 (Primary Survey Model) : 3.8643 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4133

Biowin6 (MITI Non-Linear Model): 0.2522

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0143

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): 31.3 Pa (0.235 mm Hg)

Log Koa (Koawin est ): 4.755

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

Mackay model : 9.57E-008

Octanol/air (Koa) model: 1.4E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 3.46E-006

Mackay model : 7.66E-006

Octanol/air (Koa) model: 1.12E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 122.2320 E-12 cm3/molecule-sec

Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.050 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):

5.56E-006 (Junge-Pankow, Mackay avg)

1.12E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 512.6 L/kg (MCI method)

Log Koc: 2.710 (MCI method)

Koc : 1218 L/kg (Kow method)

Log Koc: 3.086 (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 = 2.352 (BCF = 224.7 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.3210 days (HL = 2.094 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.709 (BCF = 511.3)

Log BAF Arnot-Gobas method (upper trophic) = 2.710 (BAF = 512.7)

log Kow used: 4.07 (estimated)

Volatilization from Water:

Henry LC: 0.00505 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.474 hours

Half-Life from Model Lake : 124.9 hours (5.202 days)

Removal In Wastewater Treatment:

Total removal: 73.95 percent

Total biodegradation: 0.18 percent

Total sludge adsorption: 24.52 percent

Total to Air: 49.26 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.253 0.49 1000

Water 32.9 360 1000

Soil 66.2 720 1000

Sediment 0.659 3.24e+003 0

Persistence Time: 192 hr

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