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CAS Number: 7400-08-0

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

CHEM : 2-Propenoic acid, 3-(4-hydroxyphenyl)-


MOL WT : 164.16

------------------------------ 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) = 1.59

Log Kow (Exper. database match) = 1.46

Exper. Ref: SANGSTER (1994)

Log Kow (Exper. database match) = 1.79

Exper. Ref: SANGSTER (1994)

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

Boiling Pt (deg C): 329.80 (Adapted Stein & Brown method)

Melting Pt (deg C): 112.10 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 1.21E-006 (Modified Grain method)

VP (Pa, 25 deg C) : 0.000161 (Modified Grain method)

MP (exp database): 211.5 deg C

Subcooled liquid VP: 0.000116 mm Hg (25 deg C, Mod-Grain method)

: 0.0154 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 1.83e+004

log Kow used: 1.79 (expkow database)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 27187 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 1.35E-012 atm-m3/mole (1.36E-007 Pa-m3/mole)

Group Method: 2.50E-013 atm-m3/mole (2.54E-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: 1.428E-011 atm-m3/mole (1.447E-006 Pa-m3/mole)

VP: 1.21E-006 mm Hg (source: MPBPVP)

WS: 1.83E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: 1.79 (exp database)

Log Kaw used: -10.258 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.048

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8579

Biowin2 (Non-Linear Model) : 0.9028

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 3.2574 (days-weeks )

Biowin4 (Primary Survey Model) : 4.0362 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5144

Biowin6 (MITI Non-Linear Model): 0.4868

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5748

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): 0.0155 Pa (0.000116 mm Hg)

Log Koa (Koawin est ): 12.048

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

Mackay model : 0.000194

Octanol/air (Koa) model: 0.274

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.00696

Mackay model : 0.0153

Octanol/air (Koa) model: 0.956

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 51.7329 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 54.3929 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 2.481 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 2.360 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 1.050000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 1.091 Days (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 13.097 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.0111 (Junge-Pankow, Mackay avg)

0.956 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 69.2 L/kg (MCI method)

Log Koc: 1.840 (MCI method)

Koc : 20.54 L/kg (Kow method)

Log Koc: 1.313 (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 v3.01):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6649 days (HL = 0.2163 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.810 (BCF = 6.45)

Log BAF Arnot-Gobas method (upper trophic) = 0.810 (BAF = 6.45)

log Kow used: 1.79 (expkow database)

Volatilization from Water:

Henry LC: 2.5E-013 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 3.001E+009 hours (1.25E+008 days)

Half-Life from Model Lake : 3.273E+010 hours (1.364E+009 days)

Removal In Wastewater Treatment:

Total removal: 2.09 percent

Total biodegradation: 0.09 percent

Total sludge adsorption: 2.00 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 8.38e-006 4.17 1000

Water 21.2 208 1000

Soil 78.7 416 1000

Sediment 0.0871 1.87e+003 0

Persistence Time: 449 hr

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