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: 98665-22-6

SMILES : CC(CC(=O)CC(C)C(=O)O)C1CC(=O)C2(C1(C(C(=O)C3=C2C(CC4C3(CCC(C4(C)C)O)C

)O)O)C)C

CHEM :

MOL FOR: C30 H44 O8

MOL WT : 532.68

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

Henry LC (atm-m3/mole) : ------

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Water Solubility (mg/L): ------

Physical Property Inputs:

Vapor Pressure (mm Hg) : ------

Melting Point (deg C) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 2.73

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

Boiling Pt (deg C): 685.98 (Adapted Stein & Brown method)

Melting Pt (deg C): 299.47 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 8.34E-021 (Modified Grain method)

VP (Pa, 25 deg C) : 1.11E-018 (Modified Grain method)

Subcooled liquid VP: 9.63E-018 mm Hg (25 deg C, Mod-Grain method)

: 1.28E-015 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 5.089

log Kow used: 2.73 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 31.943 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Vinyl/Allyl Ketones-acid

Vinyl/Allyl Alcohols-acid

Ketone alcohols-acid

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

Bond Method : 4.38E-019 atm-m3/mole (4.44E-014 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: 1.149E-021 atm-m3/mole (1.164E-016 Pa-m3/mole)

VP: 8.34E-021 mm Hg (source: MPBPVP)

WS: 5.09 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.73 (KowWin est)

Log Kaw used: -16.747 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 19.477

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.3276

Biowin2 (Non-Linear Model) : 0.0001

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.9506 (months )

Biowin4 (Primary Survey Model) : 3.1727 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5572

Biowin6 (MITI Non-Linear Model): 0.0289

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -2.2110

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): 1.28E-015 Pa (9.63E-018 mm Hg)

Log Koa (Koawin est ): 19.477

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

Mackay model : 2.34E+009

Octanol/air (Koa) model: 7.36E+006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 158.7925 E-12 cm3/molecule-sec

Half-Life = 0.067 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.808 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec

Half-Life = 1.007 Days (at 7E11 mol/cm3)

Half-Life = 24.179 Hrs

Fraction sorbed to airborne particulates (phi):

1 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1353 L/kg (MCI method)

Log Koc: 3.131 (MCI method)

Koc : 17.14 L/kg (Kow method)

Log Koc: 1.234 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.9092 days (HL = 0.1232 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.415 (BCF = 25.99)

Log BAF Arnot-Gobas method (upper trophic) = 1.415 (BAF = 25.99)

log Kow used: 2.73 (estimated)

Volatilization from Water:

Henry LC: 4.38E-019 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 3.085E+015 hours (1.285E+014 days)

Half-Life from Model Lake : 3.366E+016 hours (1.402E+015 days)

Removal In Wastewater Treatment:

Total removal: 3.95 percent

Total biodegradation: 0.11 percent

Total sludge adsorption: 3.84 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 0.0368 1.52 1000

Water 13.5 1.44e+003 1000

Soil 85.2 2.88e+003 1000

Sediment 1.22 1.3e+004 0

Persistence Time: 1.73e+003 hr

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