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: 107-41-5

SMILES : OC(CC(O)(C)C)C

CHEM : 2,4-Pentanediol, 2-methyl-

MOL FOR: C6 H14 O2

MOL WT : 118.18

------------------------------ 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) = 0.58

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

Boiling Pt (deg C): 180.94 (Adapted Stein & Brown method)

Melting Pt (deg C): -7.37 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0583 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 7.77 (Mean VP of Antoine & Grain methods)

MP (exp database): -50 deg C

BP (exp database): 198 deg C

VP (exp database): 1.30E-02 mm Hg (1.73E+000 Pa) at 25 deg C

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

Water Solubility at 25 deg C (mg/L): 3.256e+004

log Kow used: 0.58 (estimated)

no-melting pt equation used

Water Sol (Exper. database match) = 1e+006 mg/L ( deg C)

Exper. Ref: RIDDICK,JA ET AL. (1986)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 8.2704e+005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 4.06E-007 atm-m3/mole (4.11E-002 Pa-m3/mole)

Group Method: 3.97E-010 atm-m3/mole (4.02E-005 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: 2.784E-007 atm-m3/mole (2.821E-002 Pa-m3/mole)

VP: 0.0583 mm Hg (source: MPBPVP)

WS: 3.26E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.58 (KowWin est)

Log Kaw used: -4.780 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.360

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.6661

Biowin2 (Non-Linear Model) : 0.6737

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8859 (weeks )

Biowin4 (Primary Survey Model) : 3.6532 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5893

Biowin6 (MITI Non-Linear Model): 0.7120

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2560

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 1.73 Pa (0.013 mm Hg)

Log Koa (Koawin est ): 5.360

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

Mackay model : 1.73E-006

Octanol/air (Koa) model: 5.62E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.25E-005

Mackay model : 0.000138

Octanol/air (Koa) model: 4.5E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 14.1981 E-12 cm3/molecule-sec

Half-Life = 0.753 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 9.040 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.0001 (Junge-Pankow, Mackay avg)

4.5E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1 L/kg (MCI method)

Log Koc: 0.000 (MCI method)

Koc : 2.649 L/kg (Kow method)

Log Koc: 0.423 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.4535 days (HL = 0.0352 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.052 (BCF = 1.127)

Log BAF Arnot-Gobas method (upper trophic) = 0.052 (BAF = 1.127)

log Kow used: 0.58 (estimated)

Volatilization from Water:

Henry LC: 4.06E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1569 hours (65.37 days)

Half-Life from Model Lake : 1.721E+004 hours (716.9 days)

Removal In Wastewater Treatment:

Total removal: 1.88 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.77 percent

Total to Air: 0.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 1.75 18.1 1000

Water 45.1 360 1000

Soil 53.1 720 1000

Sediment 0.0844 3.24e+003 0

Persistence Time: 374 hr

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