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CAS Number: 65416-26-4
SMILES : O(C(C=CC(=C(CCC1)C)C1(C)C)C)CC
CHEM : Cyclohexene, 2-(3-ethoxy-1-butenyl)-1,3,3-trimethyl-
MOL FOR: C15 H26 O1
MOL WT : 222.37
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 5.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 270.94 (Adapted Stein & Brown method)
Melting Pt (deg C): 44.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0102 (Modified Grain method)
VP (Pa, 25 deg C) : 1.36 (Modified Grain method)
Subcooled liquid VP: 0.0154 mm Hg (25 deg C, Mod-Grain method)
: 2.05 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.3465
log Kow used: 5.84 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 14.816 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.33E-002 atm-m3/mole (1.35E+003 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: 8.613E-003 atm-m3/mole (8.727E+002 Pa-m3/mole)
VP: 0.0102 mm Hg (source: MPBPVP)
WS: 0.346 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.84 (KowWin est)
Log Kaw used: -0.265 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.105
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1104
Biowin2 (Non-Linear Model) : 0.0050
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4870 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3637 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1920
Biowin6 (MITI Non-Linear Model): 0.0825
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8002
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): 2.05 Pa (0.0154 mm Hg)
Log Koa (Koawin est ): 6.105
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.46E-006
Octanol/air (Koa) model: 3.13E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.28E-005
Mackay model : 0.000117
Octanol/air (Koa) model: 2.5E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 282.6201 E-12 cm3/molecule-sec
Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 27.249 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 222.446243 E-17 cm3/molecule-sec
Half-Life = 0.005 Days (at 7E11 mol/cm3)
Half-Life = 7.419 Min
Fraction sorbed to airborne particulates (phi):
8.48E-005 (Junge-Pankow, Mackay avg)
2.5E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 4193 L/kg (MCI method)
Log Koc: 3.623 (MCI method)
Koc : 1.161E+004 L/kg (Kow method)
Log Koc: 4.065 (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 v3.00):
Log BCF from regression-based method = 3.518 (BCF = 3297 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.9098 days (HL = 8.125 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.420 (BCF = 2629)
Log BAF Arnot-Gobas method (upper trophic) = 3.870 (BAF = 7406)
log Kow used: 5.84 (estimated)
Volatilization from Water:
Henry LC: 0.0133 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.587 hours
Half-Life from Model Lake : 142.4 hours (5.931 days)
Removal In Wastewater Treatment:
Total removal: 93.51 percent
Total biodegradation: 0.61 percent
Total sludge adsorption: 82.31 percent
Total to Air: 10.59 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0244 0.109 1000
Water 17.5 900 1000
Soil 78.4 1.8e+003 1000
Sediment 4.09 8.1e+003 0
Persistence Time: 460 hr