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CAS Num: 002628-17-3

SMILES : Oc(ccc(c1)C=C)c1

CHEM : p-Vinylphenol


MOL WT : 120.15

------------------------------ 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) = 2.41

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

Boiling Pt (deg C): 209.22 (Adapted Stein & Brown method)

Melting Pt (deg C): 25.82 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 0.0362 (Modified Grain method)

VP (Pa, 25 deg C) : 4.83 (Modified Grain method)

MP (exp database): 73.5 deg C

VP (exp database): 1.40E-02 mm Hg (1.87E+000 Pa) at 25 deg C

Subcooled liquid VP: 0.0422 mm Hg (25 deg C, exp database VP )

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

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

Water Solubility at 25 deg C (mg/L): 3302

log Kow used: 2.41 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 5246.9 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:


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

Bond Method : 2.88E-007 atm-m3/mole (2.91E-002 Pa-m3/mole)

Group Method: 3.46E-007 atm-m3/mole (3.50E-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: 1.733E-006 atm-m3/mole (1.756E-001 Pa-m3/mole)

VP: 0.0362 mm Hg (source: MPBPVP)

WS: 3.3E+003 mg/L (source: WSKOWWIN)

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

Log Kow used: 2.41 (KowWin est)

Log Kaw used: -4.929 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 7.339

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 0.8062

Biowin2 (Non-Linear Model) : 0.9012

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9900 (weeks )

Biowin4 (Primary Survey Model) : 3.7141 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4704

Biowin6 (MITI Non-Linear Model): 0.5279

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.3145

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): 5.63 Pa (0.0422 mm Hg)

Log Koa (Koawin est ): 7.339

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

Mackay model : 5.33E-007

Octanol/air (Koa) model: 5.36E-006

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1.93E-005

Mackay model : 4.27E-005

Octanol/air (Koa) model: 0.000428

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 57.7729 E-12 cm3/molecule-sec

Half-Life = 0.185 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 2.222 Hrs

Ozone Reaction:

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

Half-Life = 0.546 Days (at 7E11 mol/cm3)

Half-Life = 13.097 Hrs

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

3.1E-005 (Junge-Pankow, Mackay avg)

0.000428 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 573 L/kg (MCI method)

Log Koc: 2.758 (MCI method)

Koc : 266.1 L/kg (Kow method)

Log Koc: 2.425 (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 = 1.260 (BCF = 18.21 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -0.6414 days (HL = 0.2283 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.319 (BCF = 20.82)

Log BAF Arnot-Gobas method (upper trophic) = 1.319 (BAF = 20.82)

log Kow used: 2.41 (estimated)

Volatilization from Water:

Henry LC: 3.46E-007 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 1856 hours (77.33 days)

Half-Life from Model Lake : 2.034E+004 hours (847.4 days)

Removal In Wastewater Treatment:

Total removal: 2.88 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.76 percent

Total to Air: 0.02 percent

(using 10000 hr Bio P,A,S)

Level III Fugacity Model:

Mass Amount Half-Life Emissions

(percent) (hr) (kg/hr)

Air 0.314 3.32 1000

Water 24.8 360 1000

Soil 74.4 720 1000

Sediment 0.545 3.24e+003 0

Persistence Time: 470 hr

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