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CAS Number: 94-86-0
SMILES : O(c(c(O)cc(c1)C=CC)c1)CC
CHEM : Phenol, 2-ethoxy-5-(1-propenyl)-
MOL FOR: C11 H14 O2
MOL WT : 178.23
------------------------------ 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) = 3.14
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 286.55 (Adapted Stein & Brown method)
Melting Pt (deg C): 71.90 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000359 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0479 (Modified Grain method)
MP (exp database): 87 deg C
Subcooled liquid VP: 0.00142 mm Hg (25 deg C, Mod-Grain method)
: 0.189 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 116.2
log Kow used: 3.14 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 660.32 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.54E-008 atm-m3/mole (3.59E-003 Pa-m3/mole)
Group Method: 3.70E-007 atm-m3/mole (3.75E-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: 7.245E-007 atm-m3/mole (7.341E-002 Pa-m3/mole)
VP: 0.000359 mm Hg (source: MPBPVP)
WS: 116 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.14 (KowWin est)
Log Kaw used: -5.839 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.979
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9104
Biowin2 (Non-Linear Model) : 0.9743
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8036 (weeks )
Biowin4 (Primary Survey Model) : 3.7074 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5286
Biowin6 (MITI Non-Linear Model): 0.5193
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5283
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): 0.189 Pa (0.00142 mm Hg)
Log Koa (Koawin est ): 8.979
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.58E-005
Octanol/air (Koa) model: 0.000234
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000572
Mackay model : 0.00127
Octanol/air (Koa) model: 0.0184
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 89.9526 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 97.5526 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.427 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.316 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):
0.000919 (Junge-Pankow, Mackay avg)
0.0184 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1244 L/kg (MCI method)
Log Koc: 3.095 (MCI method)
Koc : 766.8 L/kg (Kow method)
Log Koc: 2.885 (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 = 1.741 (BCF = 55.07 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4867 days (HL = 0.3261 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.846 (BCF = 70.16)
Log BAF Arnot-Gobas method (upper trophic) = 1.846 (BAF = 70.16)
log Kow used: 3.14 (estimated)
Volatilization from Water:
Henry LC: 3.7E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2114 hours (88.08 days)
Half-Life from Model Lake : 2.317E+004 hours (965.5 days)
Removal In Wastewater Treatment:
Total removal: 7.09 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 6.94 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 0.165 1.67 1000
Water 24.5 360 1000
Soil 74.3 720 1000
Sediment 1.05 3.24e+003 0
Persistence Time: 468 hr