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: 000498-36-2

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

CHEM : Pentanoic acid, 2-hydroxy-4-methyl-

MOL FOR: C6 H12 O3

MOL WT : 132.16

------------------------------ 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) = 0.75

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

Boiling Pt (deg C): 248.87 (Adapted Stein & Brown method)

Melting Pt (deg C): 46.32 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.00217 (Modified Grain method)

VP (Pa, 25 deg C) : 0.289 (Modified Grain method)

Subcooled liquid VP: 0.00339 mm Hg (25 deg C, Mod-Grain method)

: 0.452 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.655e+005

log Kow used: 0.75 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 8.2364e+005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics-acid

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

Bond Method : 2.65E-007 atm-m3/mole (2.69E-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: 2.280E-009 atm-m3/mole (2.310E-004 Pa-m3/mole)

VP: 0.00217 mm Hg (source: MPBPVP)

WS: 1.66E+005 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.75 (KowWin est)

Log Kaw used: -4.965 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.715

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9160

Biowin2 (Non-Linear Model) : 0.9475

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.4317 (days-weeks )

Biowin4 (Primary Survey Model) : 4.1721 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6102

Biowin6 (MITI Non-Linear Model): 0.7536

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.6908

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): 0.452 Pa (0.00339 mm Hg)

Log Koa (Koawin est ): 5.715

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

Mackay model : 6.64E-006

Octanol/air (Koa) model: 1.27E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00024

Mackay model : 0.000531

Octanol/air (Koa) model: 1.02E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 11.0576 E-12 cm3/molecule-sec

Half-Life = 0.967 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 11.608 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000385 (Junge-Pankow, Mackay avg)

1.02E-005 (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 : 1.443 L/kg (Kow method)

Log Koc: 0.159 (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) = -1.1945 days (HL = 0.06389 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.120 (BCF = 1.319)

Log BAF Arnot-Gobas method (upper trophic) = 0.120 (BAF = 1.319)

log Kow used: 0.75 (estimated)

Volatilization from Water:

Henry LC: 2.65E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2541 hours (105.9 days)

Half-Life from Model Lake : 2.782E+004 hours (1159 days)

Removal In Wastewater Treatment:

Total removal: 1.88 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.78 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 2.62 23.2 1000

Water 39.8 208 1000

Soil 57.5 416 1000

Sediment 0.0703 1.87e+003 0

Persistence Time: 268 hr

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