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CAS Number: 1304037-63-5
SMILES : CCc1ccc(cc1)CC=COC
CHEM :
MOL FOR: C12 H16 O1
MOL WT : 176.26
------------------------------ 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) = 3.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 253.72 (Adapted Stein & Brown method)
Melting Pt (deg C): 21.21 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0223 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.97 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 50.27
log Kow used: 3.58 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 79.583 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 : 1.06E-003 atm-m3/mole (1.08E+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: 1.029E-004 atm-m3/mole (1.042E+001 Pa-m3/mole)
VP: 0.0223 mm Hg (source: MPBPVP)
WS: 50.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.58 (KowWin est)
Log Kaw used: -1.363 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.943
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4256
Biowin2 (Non-Linear Model) : 0.1456
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6513 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4466 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1239
Biowin6 (MITI Non-Linear Model): 0.0877
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3527
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): 2.93 Pa (0.022 mm Hg)
Log Koa (Koawin est ): 4.943
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.02E-006
Octanol/air (Koa) model: 2.15E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.69E-005
Mackay model : 8.18E-005
Octanol/air (Koa) model: 1.72E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 82.0877 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 91.9677 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.564 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.396 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.843750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 5.687500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 9.672 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 4.836 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
5.94E-005 (Junge-Pankow, Mackay avg)
1.72E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1111 L/kg (MCI method)
Log Koc: 3.046 (MCI method)
Koc : 652.7 L/kg (Kow method)
Log Koc: 2.815 (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 = 2.029 (BCF = 107 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0969 days (HL = 1.25 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.357 (BCF = 227.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.357 (BAF = 227.8)
log Kow used: 3.58 (estimated)
Volatilization from Water:
Henry LC: 0.00106 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.088 hours
Half-Life from Model Lake : 134.1 hours (5.588 days)
Removal In Wastewater Treatment:
Total removal: 39.47 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 12.79 percent
Total to Air: 26.52 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.29 2.36 1000
Water 12.8 900 1000
Soil 86.1 1.8e+003 1000
Sediment 0.792 8.1e+003 0
Persistence Time: 696 hr