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: 114542-44-8

SMILES : CC(=CCc1cc(cc(c1O)CC=C(C)C)C2=CC(=O)c3c(cc(cc3O2)O)O)C

CHEM :

MOL FOR: C25 H26 O5

MOL WT : 406.48

------------------------------ 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) = 7.55

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

Boiling Pt (deg C): 581.20 (Adapted Stein & Brown method)

Melting Pt (deg C): 250.53 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 7.86E-015 (Modified Grain method)

VP (Pa, 25 deg C) : 1.05E-012 (Modified Grain method)

Subcooled liquid VP: 2.23E-012 mm Hg (25 deg C, Mod-Grain method)

: 2.98E-010 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 0.003783

log Kow used: 7.55 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.036854 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Vinyl/Allyl Ketones

Vinyl/Allyl Ethers

Phenols, Poly

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

Bond Method : 6.49E-016 atm-m3/mole (6.57E-011 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: 1.111E-012 atm-m3/mole (1.126E-007 Pa-m3/mole)

VP: 7.86E-015 mm Hg (source: MPBPVP)

WS: 0.00378 mg/L (source: WSKOWWIN)

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

Log Kow used: 7.55 (KowWin est)

Log Kaw used: -13.576 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 21.126

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1495

Biowin2 (Non-Linear Model) : 0.9484

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.2397 (months )

Biowin4 (Primary Survey Model) : 3.2982 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : -0.0498

Biowin6 (MITI Non-Linear Model): 0.0055

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.2998

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): 2.97E-010 Pa (2.23E-012 mm Hg)

Log Koa (Koawin est ): 21.126

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

Mackay model : 1.01E+004

Octanol/air (Koa) model: 3.28E+008

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 = 407.0470 E-12 cm3/molecule-sec

Half-Life = 0.026 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 18.919 Min

Ozone Reaction:

OVERALL Ozone Rate Constant = 96.500000 E-17 cm3/molecule-sec

Half-Life = 0.012 Days (at 7E11 mol/cm3)

Half-Life = 17.101 Min

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 : 7.562E+005 L/kg (MCI method)

Log Koc: 5.879 (MCI method)

Koc : 7.133E+005 L/kg (Kow method)

Log Koc: 5.853 (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 = 3.269 (BCF = 1859 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.2589 days (HL = 0.5509 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.448 (BCF = 28.08)

Log BAF Arnot-Gobas method (upper trophic) = 1.563 (BAF = 36.56)

log Kow used: 7.55 (estimated)

Volatilization from Water:

Henry LC: 6.49E-016 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.819E+012 hours (7.578E+010 days)

Half-Life from Model Lake : 1.984E+013 hours (8.267E+011 days)

Removal In Wastewater Treatment:

Total removal: 93.98 percent

Total biodegradation: 0.78 percent

Total sludge adsorption: 93.20 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 0.000831 0.196 1000

Water 3.08 1.44e+003 1000

Soil 49.1 2.88e+003 1000

Sediment 47.8 1.3e+004 0

Persistence Time: 4.38e+003 hr

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