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: 3566-55-0

SMILES : CC1CCC(=C(C)C)C(C1(C)COc2cc3c(cc2)C=CC(=O)O3)CCC(=O)O

CHEM :

MOL FOR: C24 H30 O5

MOL WT : 398.50

------------------------------ EPI SUMMARY (v4.11) --------------------------

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) = 6.76

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

Boiling Pt (deg C): 545.78 (Adapted Stein & Brown method)

Melting Pt (deg C): 233.98 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.05E-011 (Modified Grain method)

VP (Pa, 25 deg C) : 1.4E-009 (Modified Grain method)

Subcooled liquid VP: 1.87E-009 mm Hg (25 deg C, Mod-Grain method)

: 2.49E-007 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.01312

log Kow used: 6.76 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.03358 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Esters-acid

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

Bond Method : 6.57E-011 atm-m3/mole (6.66E-006 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: 4.196E-010 atm-m3/mole (4.252E-005 Pa-m3/mole)

VP: 1.05E-011 mm Hg (source: MPBPVP)

WS: 0.0131 mg/L (source: WSKOWWIN)

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

Log Kow used: 6.76 (KowWin est)

Log Kaw used: -8.571 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 15.331

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7527

Biowin2 (Non-Linear Model) : 0.9307

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.5531 (weeks-months)

Biowin4 (Primary Survey Model) : 3.8110 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5656

Biowin6 (MITI Non-Linear Model): 0.1573

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2037

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): 2.49E-007 Pa (1.87E-009 mm Hg)

Log Koa (Koawin est ): 15.331

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

Mackay model : 12

Octanol/air (Koa) model: 526

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.998

Mackay model : 0.999

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 160.9716 E-12 cm3/molecule-sec

Half-Life = 0.066 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.797 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 122.099998 E-17 cm3/molecule-sec

Half-Life = 0.009 Days (at 7E11 mol/cm3)

Half-Life = 13.515 Min

Fraction sorbed to airborne particulates (phi):

0.998 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1.386E+004 L/kg (MCI method)

Log Koc: 4.142 (MCI method)

Koc : 7677 L/kg (Kow method)

Log Koc: 3.885 (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 v3.01):

Log BCF from regression-based method = 1.750 (BCF = 56.23 L/kg wet-wt)

Log Biotransformation Half-life (HL) = 1.1077 days (HL = 12.81 days)

Log BCF Arnot-Gobas method (upper trophic) = 3.325 (BCF = 2116)

Log BAF Arnot-Gobas method (upper trophic) = 4.797 (BAF = 6.266e+004)

log Kow used: 6.76 (estimated)

Volatilization from Water:

Henry LC: 6.57E-011 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.779E+007 hours (7.412E+005 days)

Half-Life from Model Lake : 1.941E+008 hours (8.086E+006 days)

Removal In Wastewater Treatment:

Total removal: 93.70 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 92.93 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 0.00786 0.197 1000

Water 15.5 900 1000

Soil 74.8 1.8e+003 1000

Sediment 9.69 8.1e+003 0

Persistence Time: 1.18e+003 hr

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