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: 6754-58-1

SMILES : CC(=CCc1c(cc(c(c1O)C(=O)C=Cc2ccc(cc2)O)OC)O)C

CHEM : (E)-1-[2,4-dihydroxy-6-methoxy-3-(3-methylbut-2-enyl)phenyl]-3-(4-hyd

roxyphenyl)prop-2-en-1-one

MOL FOR: C21 H22 O5

MOL WT : 354.41

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 5.43

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

Boiling Pt (deg C): 518.28 (Adapted Stein & Brown method)

Melting Pt (deg C): 221.14 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.35E-012 (Modified Grain method)

VP (Pa, 25 deg C) : 1.79E-010 (Modified Grain method)

Subcooled liquid VP: 1.68E-010 mm Hg (25 deg C, Mod-Grain method)

: 2.24E-008 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.5131

log Kow used: 5.43 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 15.942 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ketones

Phenols, Poly

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

Bond Method : 6.92E-017 atm-m3/mole (7.01E-012 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: 1.227E-012 atm-m3/mole (1.243E-007 Pa-m3/mole)

VP: 1.35E-012 mm Hg (source: MPBPVP)

WS: 0.513 mg/L (source: WSKOWWIN)

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

Log Kow used: 5.43 (KowWin est)

Log Kaw used: -14.548 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 19.978

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1197

Biowin2 (Non-Linear Model) : 0.9558

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4297 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4419 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.1686

Biowin6 (MITI Non-Linear Model): 0.0303

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1938

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): 2.24E-008 Pa (1.68E-010 mm Hg)

Log Koa (Koawin est ): 19.978

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

Mackay model : 134

Octanol/air (Koa) model: 2.33E+007

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 = 309.0956 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 311.7556 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 24.915 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 24.702 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 44.049999 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 45.099998 E-17 cm3/molecule-sec [Trans-]

Half-Life = 37.463 Min (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 36.591 Min (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

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 : 8.487E+004 L/kg (MCI method)

Log Koc: 4.929 (MCI method)

Koc : 4.794E+004 L/kg (Kow method)

Log Koc: 4.681 (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 = 2.663 (BCF = 460.4 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.0956 days (HL = 0.08025 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.522 (BCF = 33.29)

Log BAF Arnot-Gobas method (upper trophic) = 1.522 (BAF = 33.29)

log Kow used: 5.43 (estimated)

Volatilization from Water:

Henry LC: 6.92E-017 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.593E+013 hours (6.637E+011 days)

Half-Life from Model Lake : 1.738E+014 hours (7.24E+012 days)

Removal In Wastewater Treatment:

Total removal: 87.33 percent

Total biodegradation: 0.74 percent

Total sludge adsorption: 86.59 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 2.85e-006 0.356 1000

Water 6.47 900 1000

Soil 64.8 1.8e+003 1000

Sediment 28.7 8.1e+003 0

Persistence Time: 2.54e+003 hr

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