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: 81760-47-6

SMILES : O=C(OCC5(O)CC34C(C2(C=Cc1occc1C2CC3)C)CCC5C4)C

CHEM :

MOL FOR: C22 H28 O4

MOL WT : 356.47

------------------------------ 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) = 4.82

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

Boiling Pt (deg C): 422.12 (Adapted Stein & Brown method)

Melting Pt (deg C): 176.22 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.11E-009 (Modified Grain method)

VP (Pa, 25 deg C) : 1.48E-007 (Modified Grain method)

Subcooled liquid VP: 4.12E-008 mm Hg (25 deg C, Mod-Grain method)

: 5.5E-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): 1.397

log Kow used: 4.82 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 0.57984 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 4.70E-010 atm-m3/mole (4.76E-005 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: 3.727E-010 atm-m3/mole (3.776E-005 Pa-m3/mole)

VP: 1.11E-009 mm Hg (source: MPBPVP)

WS: 1.4 mg/L (source: WSKOWWIN)

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

Log Kow used: 4.82 (KowWin est)

Log Kaw used: -7.716 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.536

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.2549

Biowin2 (Non-Linear Model) : 0.0714

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 1.8404 (months )

Biowin4 (Primary Survey Model) : 3.0336 (weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4108

Biowin6 (MITI Non-Linear Model): 0.1264

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -1.1884

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): 5.49E-006 Pa (4.12E-008 mm Hg)

Log Koa (Koawin est ): 12.536

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

Mackay model : 0.546

Octanol/air (Koa) model: 0.843

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.952

Mackay model : 0.978

Octanol/air (Koa) model: 0.985

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 175.7965 E-12 cm3/molecule-sec

Half-Life = 0.061 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.730 Hrs

Ozone Reaction:

OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec

Half-Life = 0.546 Days (at 7E11 mol/cm3)

Half-Life = 13.097 Hrs

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.965 (Junge-Pankow, Mackay avg)

0.985 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 2.691E+004 L/kg (MCI method)

Log Koc: 4.430 (MCI method)

Koc : 1301 L/kg (Kow method)

Log Koc: 3.114 (Kow method)

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

Total Kb for pH > 8 at 25 deg C : 3.997E-002 L/mol-sec

Kb Half-Life at pH 8: 200.716 days

Kb Half-Life at pH 7: 5.495 years

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

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 2.848 (BCF = 705.3 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.5567 days (HL = 0.2775 days)

Log BCF Arnot-Gobas method (upper trophic) = 2.063 (BCF = 115.5)

Log BAF Arnot-Gobas method (upper trophic) = 2.063 (BAF = 115.5)

log Kow used: 4.82 (estimated)

Volatilization from Water:

Henry LC: 4.7E-010 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 2.352E+006 hours (9.8E+004 days)

Half-Life from Model Lake : 2.566E+007 hours (1.069E+006 days)

Removal In Wastewater Treatment:

Total removal: 71.19 percent

Total biodegradation: 0.63 percent

Total sludge adsorption: 70.56 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 0.0184 1.31 1000

Water 8.83 1.44e+003 1000

Soil 73.2 2.88e+003 1000

Sediment 18 1.3e+004 0

Persistence Time: 2.39e+003 hr

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