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: 127474-91-3

SMILES : O=C(OCC(CC)CCCC)c1ccc2c(c1)ccc(C(=O)OCC(CC)CCCC)c2

CHEM :

MOL FOR: C28 H40 O4

MOL WT : 440.63

------------------------------ 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) = 9.57

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

Boiling Pt (deg C): 487.84 (Adapted Stein & Brown method)

Melting Pt (deg C): 148.53 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.09E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 4.12E-007 (Modified Grain method)

Subcooled liquid VP: 5.56E-008 mm Hg (25 deg C, Mod-Grain method)

: 7.42E-006 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.152e-005

log Kow used: 9.57 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 2.5535e-005 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 1.15E-006 atm-m3/mole (1.17E-001 Pa-m3/mole)

Group Method: 7.05E-007 atm-m3/mole (7.15E-002 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: 1.555E-004 atm-m3/mole (1.576E+001 Pa-m3/mole)

VP: 3.09E-009 mm Hg (source: MPBPVP)

WS: 1.15E-005 mg/L (source: WSKOWWIN)

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

Log Kow used: 9.57 (KowWin est)

Log Kaw used: -4.328 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 13.898

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1030

Biowin2 (Non-Linear Model) : 0.9998

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.1025 (weeks )

Biowin4 (Primary Survey Model) : 4.2081 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5325

Biowin6 (MITI Non-Linear Model): 0.3993

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.4183

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): 7.41E-006 Pa (5.56E-008 mm Hg)

Log Koa (Koawin est ): 13.898

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

Mackay model : 0.405

Octanol/air (Koa) model: 19.4

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.936

Mackay model : 0.97

Octanol/air (Koa) model: 0.999

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 23.3911 E-12 cm3/molecule-sec

Half-Life = 0.457 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 5.487 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.953 (Junge-Pankow, Mackay avg)

0.999 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.241E+006 L/kg (MCI method)

Log Koc: 6.094 (MCI method)

Koc : 1.223E+006 L/kg (Kow method)

Log Koc: 6.087 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 4.117E-002 L/mol-sec

Kb Half-Life at pH 8: 194.873 days

Kb Half-Life at pH 7: 5.335 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 2.269 (BCF = 185.9 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 0.5352 days (HL = 3.429 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.435 (BCF = 2.722)

Log BAF Arnot-Gobas method (upper trophic) = 1.644 (BAF = 44.1)

log Kow used: 9.57 (estimated)

Volatilization from Water:

Henry LC: 7.05E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1745 hours (72.73 days)

Half-Life from Model Lake : 1.922E+004 hours (800.7 days)

Removal In Wastewater Treatment:

Total removal: 94.03 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.26 percent

Total to Air: 0.00 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.57 11 1000

Water 20.1 360 1000

Soil 75.5 720 1000

Sediment 3.9 3.24e+003 0

Persistence Time: 575 hr

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