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CAS Number: 1304037-68-0
SMILES : CC(C)Cc1ccc(cc1)CC=COC
CHEM :
MOL FOR: C14 H20 O1
MOL WT : 204.31
------------------------------ 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) = 4.49
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 277.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 23.62 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00628 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 0.837 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.098
log Kow used: 4.49 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13.037 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 : 1.87E-003 atm-m3/mole (1.90E+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: 2.769E-004 atm-m3/mole (2.805E+001 Pa-m3/mole)
VP: 0.00628 mm Hg (source: MPBPVP)
WS: 6.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.49 (KowWin est)
Log Kaw used: -1.117 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.607
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4123
Biowin2 (Non-Linear Model) : 0.1027
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5893 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4062 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : -0.0098
Biowin6 (MITI Non-Linear Model): 0.0379
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5981
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): 0.875 Pa (0.00656 mm Hg)
Log Koa (Koawin est ): 5.607
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.43E-006
Octanol/air (Koa) model: 9.93E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000124
Mackay model : 0.000274
Octanol/air (Koa) model: 7.94E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 84.8560 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 94.7360 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.513 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.355 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):
0.000199 (Junge-Pankow, Mackay avg)
7.94E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3103 L/kg (MCI method)
Log Koc: 3.492 (MCI method)
Koc : 2080 L/kg (Kow method)
Log Koc: 3.318 (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 = 2.629 (BCF = 425.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3581 days (HL = 2.281 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.864 (BCF = 730.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.867 (BAF = 736.5)
log Kow used: 4.49 (estimated)
Volatilization from Water:
Henry LC: 0.00187 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.906 hours
Half-Life from Model Lake : 140.6 hours (5.86 days)
Removal In Wastewater Treatment:
Total removal: 69.40 percent
Total biodegradation: 0.39 percent
Total sludge adsorption: 48.02 percent
Total to Air: 20.99 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.243 2.3 1000
Water 10.8 900 1000
Soil 87 1.8e+003 1000
Sediment 1.92 8.1e+003 0
Persistence Time: 780 hr