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: 74094-60-3

SMILES : CCCCC1OCC(O1)C

CHEM : 2-butyl-4-methyl-1,3-dioxolane

MOL FOR: C8 H16 O2

MOL WT : 144.22

------------------------------ 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) = 2.00

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

Boiling Pt (deg C): 177.39 (Adapted Stein & Brown method)

Melting Pt (deg C): -21.76 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.49 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 199 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 1571

log Kow used: 2.00 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3718.5 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 9.20E-005 atm-m3/mole (9.32E+000 Pa-m3/mole)

Group Method: 3.79E-005 atm-m3/mole (3.84E+000 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: 1.800E-004 atm-m3/mole (1.824E+001 Pa-m3/mole)

VP: 1.49 mm Hg (source: MPBPVP)

WS: 1.57E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.00 (KowWin est)

Log Kaw used: -2.425 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 4.425

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.0926

Biowin2 (Non-Linear Model) : 0.0171

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1615 (weeks )

Biowin4 (Primary Survey Model) : 3.8893 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4797

Biowin6 (MITI Non-Linear Model): 0.3666

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1184

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): 181 Pa (1.36 mm Hg)

Log Koa (Koawin est ): 4.425

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

Mackay model : 1.65E-008

Octanol/air (Koa) model: 6.53E-009

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 5.98E-007

Mackay model : 1.32E-006

Octanol/air (Koa) model: 5.23E-007

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 23.6996 E-12 cm3/molecule-sec

Half-Life = 0.451 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.416 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

9.61E-007 (Junge-Pankow, Mackay avg)

5.23E-007 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 23.56 L/kg (MCI method)

Log Koc: 1.372 (MCI method)

Koc : 70.82 L/kg (Kow method)

Log Koc: 1.850 (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 = 0.987 (BCF = 9.714 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6200 days (HL = 0.2399 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.990 (BCF = 9.765)

Log BAF Arnot-Gobas method (upper trophic) = 0.990 (BAF = 9.765)

log Kow used: 2.00 (estimated)

Volatilization from Water:

Henry LC: 9.2E-005 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 8.868 hours

Half-Life from Model Lake : 197.4 hours (8.227 days)

Removal In Wastewater Treatment:

Total removal: 6.69 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.07 percent

Total to Air: 4.52 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.2 10.8 1000

Water 35.3 360 1000

Soil 62.4 720 1000

Sediment 0.0994 3.24e+003 0

Persistence Time: 307 hr

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