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: 126-00-1

SMILES : O=C(O)CCC(c(ccc(O)c1)c1)(c(ccc(O)c2)c2)C

CHEM : Benzenebutanoic acid, 4-hydroxy-.gamma.-(4-hydroxyphenyl)-.gamma.-met

hyl-

MOL FOR: C17 H18 O4

MOL WT : 286.33

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = 3.39

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

Boiling Pt (deg C): 457.58 (Adapted Stein & Brown method)

Melting Pt (deg C): 192.78 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 3.05E-010 (Modified Grain method)

VP (Pa, 25 deg C) : 4.06E-008 (Modified Grain method)

MP (exp database): 171.5 deg C

Subcooled liquid VP: 9.98E-009 mm Hg (25 deg C, Mod-Grain method)

: 1.33E-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): 177.7

log Kow used: 3.39 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 491.12 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols, Poly -acid

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

Bond Method : 9.04E-017 atm-m3/mole (9.16E-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: 6.466E-013 atm-m3/mole (6.552E-008 Pa-m3/mole)

VP: 3.05E-010 mm Hg (source: MPBPVP)

WS: 178 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.39 (KowWin est)

Log Kaw used: -14.432 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 17.822

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.7316

Biowin2 (Non-Linear Model) : 0.4207

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8317 (weeks )

Biowin4 (Primary Survey Model) : 3.7461 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4025

Biowin6 (MITI Non-Linear Model): 0.1993

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0590

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): 1.33E-006 Pa (9.98E-009 mm Hg)

Log Koa (Koawin est ): 17.822

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

Mackay model : 2.25

Octanol/air (Koa) model: 1.63E+005

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.988

Mackay model : 0.994

Octanol/air (Koa) model: 1

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 83.2051 E-12 cm3/molecule-sec

Half-Life = 0.129 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 1.543 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.991 (Junge-Pankow, Mackay avg)

1 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 8916 L/kg (MCI method)

Log Koc: 3.950 (MCI method)

Koc : 231.5 L/kg (Kow method)

Log Koc: 2.365 (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) = -0.5245 days (HL = 0.2989 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.926 (BCF = 84.26)

Log BAF Arnot-Gobas method (upper trophic) = 1.926 (BAF = 84.26)

log Kow used: 3.39 (estimated)

Volatilization from Water:

Henry LC: 9.04E-017 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.096E+013 hours (4.566E+011 days)

Half-Life from Model Lake : 1.196E+014 hours (4.981E+012 days)

Removal In Wastewater Treatment:

Total removal: 10.76 percent

Total biodegradation: 0.17 percent

Total sludge adsorption: 10.60 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 9.96e-008 3.08 1000

Water 15.1 360 1000

Soil 80.8 720 1000

Sediment 4.04 3.24e+003 0

Persistence Time: 813 hr

Top of Page Home
Copyright © 1980-2021 The Good Scents Company (tgsc) Disclaimer Privacy Policy