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CAS Number: 25226-98-6
SMILES : CCOC(C=Cc1ccccc1)OCC
CHEM :
MOL FOR: C13 H18 O2
MOL WT : 206.29
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 3.19
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 277.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 22.55 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00606 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.808 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 76.82
log Kow used: 3.19 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 149.19 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.24E-006 atm-m3/mole (5.31E-001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.141E-005 atm-m3/mole (2.170E+000 Pa-m3/mole)
VP: 0.00606 mm Hg (source: MPBPVP)
WS: 76.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.19 (KowWin est)
Log Kaw used: -3.669 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.859
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0827
Biowin2 (Non-Linear Model) : 0.0068
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7480 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5355 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2038
Biowin6 (MITI Non-Linear Model): 0.1008
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3574
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): 0.845 Pa (0.00634 mm Hg)
Log Koa (Koawin est ): 6.859
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.55E-006
Octanol/air (Koa) model: 1.77E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000128
Mackay model : 0.000284
Octanol/air (Koa) model: 0.000142
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 77.6804 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 85.2804 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.652 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.505 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]
Fraction sorbed to airborne particulates (phi):
0.000206 (Junge-Pankow, Mackay avg)
0.000142 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 495.8 L/kg (MCI method)
Log Koc: 2.695 (MCI method)
Koc : 322.4 L/kg (Kow method)
Log Koc: 2.508 (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 = 1.771 (BCF = 59.02 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2865 days (HL = 0.517 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.967 (BCF = 92.65)
Log BAF Arnot-Gobas method (upper trophic) = 1.967 (BAF = 92.65)
log Kow used: 3.19 (estimated)
Volatilization from Water:
Henry LC: 5.24E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 161.9 hours (6.748 days)
Half-Life from Model Lake : 1887 hours (78.63 days)
Removal In Wastewater Treatment:
Total removal: 7.94 percent
Total biodegradation: 0.14 percent
Total sludge adsorption: 7.52 percent
Total to Air: 0.28 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0878 1.82 1000
Water 19 900 1000
Soil 80.4 1.8e+003 1000
Sediment 0.521 8.1e+003 0
Persistence Time: 1.01e+003 hr