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CAS Number: 63511-93-3
SMILES : COC(C=Cc1ccccc1)OC
CHEM :
MOL FOR: C11 H14 O2
MOL WT : 178.23
------------------------------ 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) = 2.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 243.83 (Adapted Stein & Brown method)
Melting Pt (deg C): 10.04 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0378 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 5.04 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 732.9
log Kow used: 2.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1528.6 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 : 2.97E-006 atm-m3/mole (3.01E-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: 1.210E-005 atm-m3/mole (1.226E+000 Pa-m3/mole)
VP: 0.0378 mm Hg (source: MPBPVP)
WS: 733 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.21 (KowWin est)
Log Kaw used: -3.916 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.126
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0961
Biowin2 (Non-Linear Model) : 0.0101
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8100 (weeks )
Biowin4 (Primary Survey Model) : 3.5760 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1885
Biowin6 (MITI Non-Linear Model): 0.0965
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4094
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): 4.87 Pa (0.0365 mm Hg)
Log Koa (Koawin est ): 6.126
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.16E-007
Octanol/air (Koa) model: 3.28E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.23E-005
Mackay model : 4.93E-005
Octanol/air (Koa) model: 2.62E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 66.9928 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 74.5928 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.916 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.721 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):
3.58E-005 (Junge-Pankow, Mackay avg)
2.62E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 149.3 L/kg (MCI method)
Log Koc: 2.174 (MCI method)
Koc : 92.54 L/kg (Kow method)
Log Koc: 1.966 (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 = 1.123 (BCF = 13.27 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5648 days (HL = 0.2724 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.170 (BCF = 14.77)
Log BAF Arnot-Gobas method (upper trophic) = 1.170 (BAF = 14.77)
log Kow used: 2.21 (estimated)
Volatilization from Water:
Henry LC: 2.97E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 264.5 hours (11.02 days)
Half-Life from Model Lake : 2998 hours (124.9 days)
Removal In Wastewater Treatment:
Total removal: 2.66 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.39 percent
Total to Air: 0.17 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.212 1.96 1000
Water 27.1 360 1000
Soil 72.5 720 1000
Sediment 0.209 3.24e+003 0
Persistence Time: 442 hr