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CAS Number: 5928-66-5

SMILES : O=C(c(cccc1)c1)C(O)c(cccc2)c2

CHEM : Ethanone, 2-hydroxy-1,2-diphenyl-, (2R)-

MOL FOR: C14 H12 O2

MOL WT : 212.25

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

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 v1.67 estimate) = 1.84

Log Kow (Exper. database match) = 2.13

Exper. Ref: HANSCH,C ET AL. (1995)

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

Boiling Pt (deg C): 349.23 (Adapted Stein & Brown method)

Melting Pt (deg C): 106.61 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.77E-007 (Modified Grain method)

VP (Pa, 25 deg C) : 7.7E-005 (Modified Grain method)

MP (exp database): 137 deg C

BP (exp database): 344 deg C

VP (exp database): 1.26E-05 mm Hg (1.68E-003 Pa) at 25 deg C

Subcooled liquid VP: 0.000161 mm Hg (25 deg C, exp database VP )

: 0.0215 Pa (25 deg C, exp database VP )

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

Water Solubility at 25 deg C (mg/L): 1856

log Kow used: 2.13 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 300 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol (Exper. database match) = 300 mg/L (25 deg C)

Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 3908 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Benzyl Alcohols

Benzyl Ketones

a-,b-Ketone alcohol

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

Bond Method : 1.24E-007 atm-m3/mole (1.25E-002 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: 8.682E-011 atm-m3/mole (8.797E-006 Pa-m3/mole)

VP: 5.77E-007 mm Hg (source: MPBPVP)

WS: 1.86E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.13 (exp database)

Log Kaw used: -5.295 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.425

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0682

Biowin2 (Non-Linear Model) : 0.9860

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9116 (weeks )

Biowin4 (Primary Survey Model) : 3.6585 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4320

Biowin6 (MITI Non-Linear Model): 0.4255

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.0921

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): 0.0215 Pa (0.000161 mm Hg)

Log Koa (Koawin est ): 7.425

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

Mackay model : 0.00014

Octanol/air (Koa) model: 6.53E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00502

Mackay model : 0.0111

Octanol/air (Koa) model: 0.000522

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 11.6359 E-12 cm3/molecule-sec

Half-Life = 0.919 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 11.031 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.00804 (Junge-Pankow, Mackay avg)

0.000522 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 163.1 L/kg (MCI method)

Log Koc: 2.213 (MCI method)

Koc : 77.16 L/kg (Kow method)

Log Koc: 1.887 (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 = 0.232 (BCF = 1.705 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.5293 days (HL = 0.02956 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.758 (BCF = 5.724)

Log BAF Arnot-Gobas method (upper trophic) = 0.758 (BAF = 5.724)

log Kow used: 2.13 (expkow database)

Volatilization from Water:

Henry LC: 1.24E-007 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 6880 hours (286.7 days)

Half-Life from Model Lake : 7.518E+004 hours (3133 days)

Removal In Wastewater Treatment:

Total removal: 2.39 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.29 percent

Total to Air: 0.01 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.931 22.1 1000

Water 22.7 360 1000

Soil 76.2 720 1000

Sediment 0.186 3.24e+003 0

Persistence Time: 561 hr

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