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CAS Number: 110207-64-2
SMILES : CC1COC2=CC(=C3C=CC(=C3C=C12)C)C
CHEM :
MOL FOR: C15 H16 O1
MOL WT : 212.29
------------------------------ 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) = 3.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 305.45 (Adapted Stein & Brown method)
Melting Pt (deg C): 89.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000649 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0865 (Modified Grain method)
Subcooled liquid VP: 0.00272 mm Hg (25 deg C, Mod-Grain method)
: 0.362 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 16.5
log Kow used: 3.93 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 24.075 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 : 8.22E-003 atm-m3/mole (8.33E+002 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: 1.099E-005 atm-m3/mole (1.113E+000 Pa-m3/mole)
VP: 0.000649 mm Hg (source: MPBPVP)
WS: 16.5 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.93 (KowWin est)
Log Kaw used: -0.474 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.404
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2991
Biowin2 (Non-Linear Model) : 0.0312
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7214 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5317 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1402
Biowin6 (MITI Non-Linear Model): 0.0313
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0345
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): 0.363 Pa (0.00272 mm Hg)
Log Koa (Koawin est ): 4.404
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.27E-006
Octanol/air (Koa) model: 6.22E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000299
Mackay model : 0.000661
Octanol/air (Koa) model: 4.98E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 456.7502 E-12 cm3/molecule-sec
Half-Life = 0.023 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 16.861 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 32.727497 E-17 cm3/molecule-sec
Half-Life = 0.035 Days (at 7E11 mol/cm3)
Half-Life = 50.424 Min
Fraction sorbed to airborne particulates (phi):
0.00048 (Junge-Pankow, Mackay avg)
4.98E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5294 L/kg (MCI method)
Log Koc: 3.724 (MCI method)
Koc : 1019 L/kg (Kow method)
Log Koc: 3.008 (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 = 2.263 (BCF = 183.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9917 days (HL = 9.811 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.867 (BCF = 735.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.880 (BAF = 759)
log Kow used: 3.93 (estimated)
Volatilization from Water:
Henry LC: 0.00822 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.591 hours
Half-Life from Model Lake : 139.5 hours (5.813 days)
Removal In Wastewater Treatment:
Total removal: 80.03 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 18.35 percent
Total to Air: 61.56 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0517 0.337 1000
Water 12.9 900 1000
Soil 83.1 1.8e+003 1000
Sediment 3.94 8.1e+003 0
Persistence Time: 617 hr