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CAS Num: 000119-61-9

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

CHEM : Methanone, diphenyl-

MOL FOR: C13 H10 O1

MOL WT : 182.22

------------------------------ 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) = 3.15

Log Kow (Exper. database match) = 3.18

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

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

Boiling Pt (deg C): 299.49 (Adapted Stein & Brown method)

Melting Pt (deg C): 63.55 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.000906 (Modified Grain method)

VP (Pa, 25 deg C) : 0.121 (Modified Grain method)

MP (exp database): 47.8 deg C

BP (exp database): 305.4 deg C

VP (exp database): 1.93E-03 mm Hg (2.57E-001 Pa) at 25 deg C

Subcooled liquid VP: 0.00324 mm Hg (25 deg C, exp database VP )

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

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

Water Solubility at 25 deg C (mg/L): 103.3

log Kow used: 3.18 (expkow database)

no-melting pt equation used

Water Sol (Exper. database match) = 137 mg/L (25 deg C)


Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 137 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Neutral Organics

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

Bond Method : 1.94E-006 atm-m3/mole (1.97E-001 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: 2.103E-006 atm-m3/mole (2.131E-001 Pa-m3/mole)

VP: 0.000906 mm Hg (source: MPBPVP)

WS: 103 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.18 (exp database)

Log Kaw used: -4.101 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.281

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.9238

Biowin2 (Non-Linear Model) : 0.9725

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8180 (weeks )

Biowin4 (Primary Survey Model) : 3.5724 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3699

Biowin6 (MITI Non-Linear Model): 0.3318

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0737

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): 0.432 Pa (0.00324 mm Hg)

Log Koa (Koawin est ): 7.281

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

Mackay model : 6.94E-006

Octanol/air (Koa) model: 4.69E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.000251

Mackay model : 0.000555

Octanol/air (Koa) model: 0.000375

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 3.5549 E-12 cm3/molecule-sec

Half-Life = 3.009 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 36.105 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.000403 (Junge-Pankow, Mackay avg)

0.000375 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 1137 L/kg (MCI method)

Log Koc: 3.056 (MCI method)

Koc : 758 L/kg (Kow method)

Log Koc: 2.880 (Kow method)

Experimental Log Koc: 2.63 (database)

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 = 1.180 (BCF = 15.14 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6051 days (HL = 0.2482 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.379 (BCF = 23.93)

Log BAF Arnot-Gobas method (upper trophic) = 1.379 (BAF = 23.93)

log Kow used: 3.18 (expkow database)

Volatilization from Water:

Henry LC: 1.94E-006 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 408.8 hours (17.03 days)

Half-Life from Model Lake : 4572 hours (190.5 days)

Removal In Wastewater Treatment:

Total removal: 7.65 percent

Total biodegradation: 0.14 percent

Total sludge adsorption: 7.40 percent

Total to Air: 0.10 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 3.13 72.2 1000

Water 23.4 360 1000

Soil 72.5 720 1000

Sediment 0.927 3.24e+003 0

Persistence Time: 500 hr

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