SMILES : Oc(ccc(c1)C=C)c1
CHEM : p-Vinylphenol
CAS NUM: 002628-17-3
MOL FOR: C8 H8 O1
MOL WT : 120.15
------------------------------ EPI SUMMARY (v3.20) --------------------------
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 v1.42):
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)
MP (exp database): 73.5 deg C
VP (exp database): 1.40E-02 mm Hg at 25 deg C
Subcooled liquid VP: 0.0422 mm Hg (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 v0.99h):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 2.88E-007 atm-m3/mole
Group Method: 3.46E-007 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.733E-006 atm-m3/mole
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,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 838.6
Log Koc: 2.924
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 1.159 (BCF = 14.43)
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: 2785 hours (116.1 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 0.333 3.32 1000
Water 27.7 360 1000
Soil 71.8 720 1000
Sediment 0.167 3.24e+003 0
Persistence Time: 448 hr