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 Num: 028631-86-9

SMILES : O=C(c1cc(cc(c1)O)O)C

CHEM : Ethanone, 1-phenyl-, dihydroxy deriv.


MOL WT : 152.15

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

Physical Property Inputs:

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

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

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

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

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

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

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 0.71

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

Boiling Pt (deg C): 295.81 (Adapted Stein & Brown method)

Melting Pt (deg C): 95.94 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.58E-005 (Modified Grain method)

VP (Pa, 25 deg C) : 0.00877 (Modified Grain method)

Subcooled liquid VP: 0.00032 mm Hg (25 deg C, Mod-Grain method)

: 0.0427 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 6.943e+004

log Kow used: 0.71 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+006 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols, Poly

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

Bond Method : 1.06E-013 atm-m3/mole (1.08E-008 Pa-m3/mole)

Group Method: 1.65E-013 atm-m3/mole (1.68E-008 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 1.897E-010 atm-m3/mole (1.922E-005 Pa-m3/mole)

VP: 6.58E-005 mm Hg (source: MPBPVP)

WS: 6.94E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.71 (KowWin est)

Log Kaw used: -11.363 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.073

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9136

Biowin2 (Non-Linear Model) : 0.9014

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9532 (weeks )

Biowin4 (Primary Survey Model) : 3.6854 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5307

Biowin6 (MITI Non-Linear Model): 0.5801

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.2398

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 0.0427 Pa (0.00032 mm Hg)

Log Koa (Koawin est ): 12.073

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

Mackay model : 7.03E-005

Octanol/air (Koa) model: 0.29

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00253

Mackay model : 0.00559

Octanol/air (Koa) model: 0.959

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 200.3820 E-12 cm3/molecule-sec

Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 0.641 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.00406 (Junge-Pankow, Mackay avg)

0.959 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 85.53 L/kg (MCI method)

Log Koc: 1.932 (MCI method)

Koc : 70.33 L/kg (Kow method)

Log Koc: 1.847 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.2171 days (HL = 0.006066 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.001 (BCF = 0.9966)

Log BAF Arnot-Gobas method (upper trophic) = -0.001 (BAF = 0.9966)

log Kow used: 0.71 (estimated)

Volatilization from Water:

Henry LC: 1.65E-013 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 4.377E+009 hours (1.824E+008 days)

Half-Life from Model Lake : 4.775E+010 hours (1.989E+009 days)

Removal In Wastewater Treatment:

Total removal: 1.87 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 1.77 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 3.05e-006 1.28 1000

Water 19.8 360 1000

Soil 80.1 720 1000

Sediment 0.105 3.24e+003 0

Persistence Time: 740 hr

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