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CAS Number: 539-12-8
SMILES : CC=Cc1ccc(cc1)O
CHEM : 4-[(E)-prop-1-enyl]phenol
MOL FOR: C9 H10 O1
MOL WT : 134.18
------------------------------ 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) = 2.83
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 235.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 37.41 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0194 (Modified Grain method)
VP (Pa, 25 deg C) : 2.59 (Modified Grain method)
Subcooled liquid VP: 0.0251 mm Hg (25 deg C, Mod-Grain method)
: 3.35 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1295
log Kow used: 2.83 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3638 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.51E-007 atm-m3/mole (4.57E-002 Pa-m3/mole)
Group Method: 3.38E-007 atm-m3/mole (3.42E-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: 2.645E-006 atm-m3/mole (2.680E-001 Pa-m3/mole)
VP: 0.0194 mm Hg (source: MPBPVP)
WS: 1.3E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.83 (KowWin est)
Log Kaw used: -4.734 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.564
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7995
Biowin2 (Non-Linear Model) : 0.8820
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9590 (weeks )
Biowin4 (Primary Survey Model) : 3.6938 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4228
Biowin6 (MITI Non-Linear Model): 0.4249
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3085
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): 3.35 Pa (0.0251 mm Hg)
Log Koa (Koawin est ): 7.564
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.96E-007
Octanol/air (Koa) model: 8.99E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.24E-005
Mackay model : 7.17E-005
Octanol/air (Koa) model: 0.000719
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 88.0089 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 95.6089 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.458 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.342 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
5.2E-005 (Junge-Pankow, Mackay avg)
0.000719 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1044 L/kg (MCI method)
Log Koc: 3.019 (MCI method)
Koc : 454.3 L/kg (Kow method)
Log Koc: 2.657 (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 = 1.532 (BCF = 34.08 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4044 days (HL = 0.3941 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.691 (BCF = 49.07)
Log BAF Arnot-Gobas method (upper trophic) = 1.691 (BAF = 49.07)
log Kow used: 2.83 (estimated)
Volatilization from Water:
Henry LC: 3.38E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2008 hours (83.65 days)
Half-Life from Model Lake : 2.2E+004 hours (916.6 days)
Removal In Wastewater Treatment:
Total removal: 4.50 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.36 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 0.167 1.69 1000
Water 24.6 360 1000
Soil 74.4 720 1000
Sediment 0.902 3.24e+003 0
Persistence Time: 468 hr