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: 319002-92-1

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

CHEM :

MOL FOR: C11 H22 O3

MOL WT : 202.30

------------------------------ EPI SUMMARY (v4.10) --------------------------

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 v1.68 estimate) = 2.86

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

Boiling Pt (deg C): 219.10 (Adapted Stein & Brown method)

Melting Pt (deg C): 3.41 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.137 (Mean VP of Antoine & Grain methods)

VP (Pa, 25 deg C) : 18.3 (Mean VP of Antoine & Grain methods)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 153.5

log Kow used: 2.86 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1208.5 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.06E-004 atm-m3/mole (1.07E+001 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: 2.376E-004 atm-m3/mole (2.407E+001 Pa-m3/mole)

VP: 0.137 mm Hg (source: MPBPVP)

WS: 154 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.86 (KowWin est)

Log Kaw used: -2.363 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 5.223

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.2941

Biowin2 (Non-Linear Model) : 0.2815

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.6715 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6217 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.6228

Biowin6 (MITI Non-Linear Model): 0.6703

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0693

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): 17.1 Pa (0.128 mm Hg)

Log Koa (Koawin est ): 5.223

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

Mackay model : 1.76E-007

Octanol/air (Koa) model: 4.1E-008

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 6.35E-006

Mackay model : 1.41E-005

Octanol/air (Koa) model: 3.28E-006

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 11.3783 E-12 cm3/molecule-sec

Half-Life = 0.940 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 11.280 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

1.02E-005 (Junge-Pankow, Mackay avg)

3.28E-006 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 60.4 L/kg (MCI method)

Log Koc: 1.781 (MCI method)

Koc : 224.3 L/kg (Kow method)

Log Koc: 2.351 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 4.972E-001 L/mol-sec

Kb Half-Life at pH 8: 16.135 days

Kb Half-Life at pH 7: 161.355 days

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.554 (BCF = 35.85 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.1520 days (HL = 0.07048 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.315 (BCF = 20.64)

Log BAF Arnot-Gobas method (upper trophic) = 1.315 (BAF = 20.64)

log Kow used: 2.86 (estimated)

Volatilization from Water:

Henry LC: 0.000106 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 9.307 hours

Half-Life from Model Lake : 220.8 hours (9.2 days)

Removal In Wastewater Treatment:

Total removal: 9.50 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 4.41 percent

Total to Air: 4.99 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 2.35 22.6 1000

Water 26.8 900 1000

Soil 70.8 1.8e+003 1000

Sediment 0.128 8.1e+003 0

Persistence Time: 588 hr

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