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CAS Number: 122-57-6

SMILES : O=C(C=Cc(cccc1)c1)C

CHEM : 3-Buten-2-one, 4-phenyl-

MOL FOR: C10 H10 O1

MOL WT : 146.19

------------------------------ 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) = 2.04

Log Kow (Exper. database match) = 2.07

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

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

Boiling Pt (deg C): 234.42 (Adapted Stein & Brown method)

Melting Pt (deg C): 11.89 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.01 (Modified Grain method)

VP (Pa, 25 deg C) : 1.34 (Modified Grain method)

MP (exp database): 42 deg C

BP (exp database): 262 deg C

VP (exp database): 1.24E-02 mm Hg (1.65E+000 Pa) at 25 deg C

Subcooled liquid VP: 0.0183 mm Hg (25 deg C, exp database VP )

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

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

Water Solubility at 25 deg C (mg/L): 1345

log Kow used: 2.07 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 179.78 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Vinyl/Allyl Ketones

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

Bond Method : 1.17E-006 atm-m3/mole (1.19E-001 Pa-m3/mole)

Group Method: 2.39E-007 atm-m3/mole (2.42E-002 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: 1.430E-006 atm-m3/mole (1.449E-001 Pa-m3/mole)

VP: 0.01 mm Hg (source: MPBPVP)

WS: 1.35E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.07 (exp database)

Log Kaw used: -4.320 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 6.390

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8129

Biowin2 (Non-Linear Model) : 0.9071

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.8756 (weeks )

Biowin4 (Primary Survey Model) : 3.6195 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4488

Biowin6 (MITI Non-Linear Model): 0.4541

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.0414

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): 2.44 Pa (0.0183 mm Hg)

Log Koa (Koawin est ): 6.390

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

Mackay model : 1.23E-006

Octanol/air (Koa) model: 6.03E-007

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 4.44E-005

Mackay model : 9.84E-005

Octanol/air (Koa) model: 4.82E-005

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 52.6952 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 59.5352 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.436 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 2.156 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 2.835000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 5.670000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 9.702 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 4.851 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Fraction sorbed to airborne particulates (phi):

7.14E-005 (Junge-Pankow, Mackay avg)

4.82E-005 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 168.8 L/kg (MCI method)

Log Koc: 2.227 (MCI method)

Koc : 184.4 L/kg (Kow method)

Log Koc: 2.266 (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 = 1.033 (BCF = 10.78 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.7121 days (HL = 0.1941 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.030 (BCF = 10.71)

Log BAF Arnot-Gobas method (upper trophic) = 1.030 (BAF = 10.71)

log Kow used: 2.07 (expkow database)

Volatilization from Water:

Henry LC: 2.39E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2963 hours (123.5 days)

Half-Life from Model Lake : 3.243E+004 hours (1351 days)

Removal In Wastewater Treatment:

Total removal: 2.33 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.22 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 0.311 3.24 1000

Water 26.3 360 1000

Soil 73.2 720 1000

Sediment 0.221 3.24e+003 0

Persistence Time: 461 hr

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