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CAS Number: 603-50-9

SMILES : O=C(Oc(ccc(c1)C(c(ccc(OC(=O)C)c2)c2)c(nccc3)c3)c1)C

CHEM : Phenol, 4,4'-(2-pyridinylmethylene)bis-, diacetate (ester)

MOL FOR: C22 H19 N1 O4

MOL WT : 361.40

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

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 v1.68 estimate) = 3.37

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

Boiling Pt (deg C): 446.83 (Adapted Stein & Brown method)

Melting Pt (deg C): 163.64 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.8E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 6.39E-006 (Modified Grain method)

MP (exp database): 133.5 deg C

Subcooled liquid VP: 5.89E-007 mm Hg (25 deg C, Mod-Grain method)

: 7.85E-005 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 139.2

log Kow used: 3.37 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 9.617 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Esters

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

Bond Method : 7.34E-012 atm-m3/mole (7.44E-007 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: 1.640E-010 atm-m3/mole (1.661E-005 Pa-m3/mole)

VP: 4.8E-008 mm Hg (source: MPBPVP)

WS: 139 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.37 (KowWin est)

Log Kaw used: -9.523 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.893

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8240

Biowin2 (Non-Linear Model) : 0.9931

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.3919 (weeks-months)

Biowin4 (Primary Survey Model) : 3.6970 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.3806

Biowin6 (MITI Non-Linear Model): 0.1503

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.4352

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): 7.85E-005 Pa (5.89E-007 mm Hg)

Log Koa (Koawin est ): 12.893

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

Mackay model : 0.0382

Octanol/air (Koa) model: 1.92

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.58

Mackay model : 0.753

Octanol/air (Koa) model: 0.994

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 9.6978 E-12 cm3/molecule-sec

Half-Life = 1.103 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 13.235 Hrs

Ozone Reaction:

No Ozone Reaction Estimation

Fraction sorbed to airborne particulates (phi):

0.667 (Junge-Pankow, Mackay avg)

0.994 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 3.074E+004 L/kg (MCI method)

Log Koc: 4.488 (MCI method)

Koc : 682.9 L/kg (Kow method)

Log Koc: 2.834 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 2.262E+000 L/mol-sec

Kb Half-Life at pH 8: 3.547 days

Kb Half-Life at pH 7: 35.469 days

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.01):

Log BCF from regression-based method = 1.892 (BCF = 77.92 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3043 days (HL = 0.04962 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.295 (BCF = 19.72)

Log BAF Arnot-Gobas method (upper trophic) = 1.295 (BAF = 19.72)

log Kow used: 3.37 (estimated)

Volatilization from Water:

Henry LC: 7.34E-012 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 1.516E+008 hours (6.318E+006 days)

Half-Life from Model Lake : 1.654E+009 hours (6.893E+007 days)

Removal In Wastewater Treatment:

Total removal: 10.40 percent

Total biodegradation: 0.16 percent

Total sludge adsorption: 10.23 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 8.34e-005 26.5 1000

Water 8.71 900 1000

Soil 76.1 1.8e+003 1000

Sediment 15.2 8.1e+003 0

Persistence Time: 2.16e+003 hr

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