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: 006454-22-4

SMILES : O(C(C)C(O1)C)C1CCCCCC

CHEM : 1,3-Dioxolane, 2-hexyl-4,5-dimethyl-

MOL FOR: C11 H22 O2

MOL WT : 186.30

------------------------------ 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) = 3.40

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

Boiling Pt (deg C): 230.74 (Adapted Stein & Brown method)

Melting Pt (deg C): 8.60 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.116 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 15.5 (Mean VP of Antoine & Grain methods)

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

Water Solubility at 25 deg C (mg/L): 63.9

log Kow used: 3.40 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 122.62 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 2.15E-004 atm-m3/mole (2.18E+001 Pa-m3/mole)

Group Method: 1.77E-004 atm-m3/mole (1.80E+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: 4.450E-004 atm-m3/mole (4.509E+001 Pa-m3/mole)

VP: 0.116 mm Hg (source: MPBPVP)

WS: 63.9 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.40 (KowWin est)

Log Kaw used: -2.056 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.456

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.0726

Biowin2 (Non-Linear Model) : 0.0095

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.0685 (weeks )

Biowin4 (Primary Survey Model) : 3.8285 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4465

Biowin6 (MITI Non-Linear Model): 0.2228

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0134

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): 14.7 Pa (0.11 mm Hg)

Log Koa (Koawin est ): 5.456

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

Mackay model : 2.05E-007

Octanol/air (Koa) model: 7.01E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 7.39E-006

Mackay model : 1.64E-005

Octanol/air (Koa) model: 5.61E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 31.5237 E-12 cm3/molecule-sec

Half-Life = 0.339 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 4.072 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.19E-005 (Junge-Pankow, Mackay avg)

5.61E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 128.1 L/kg (MCI method)

Log Koc: 2.108 (MCI method)

Koc : 421.3 L/kg (Kow method)

Log Koc: 2.625 (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 = 1.911 (BCF = 81.47 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.0878 days (HL = 0.8169 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.175 (BCF = 149.7)

Log BAF Arnot-Gobas method (upper trophic) = 2.175 (BAF = 149.7)

log Kow used: 3.40 (estimated)

Volatilization from Water:

Henry LC: 0.000215 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 5.11 hours

Half-Life from Model Lake : 170.2 hours (7.091 days)

Removal In Wastewater Treatment:

Total removal: 18.89 percent

Total biodegradation: 0.15 percent

Total sludge adsorption: 10.30 percent

Total to Air: 8.44 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.52 8.14 1000

Water 24.9 360 1000

Soil 73.4 720 1000

Sediment 0.172 3.24e+003 0

Persistence Time: 347 hr

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