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CAS Num: 036306-86-2
SMILES : O(C(C(C(CC(OCC)=C1)(C)C)C1(C)C)=C)CC
CHEM : Cyclohexene, 1-ethoxy-4-(1-ethoxyethenyl)-3,3,5,5-tetramethyl-
MOL FOR: C16 H28 O2
MOL WT : 252.40
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.04
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 286.31 (Adapted Stein & Brown method)
Melting Pt (deg C): 69.58 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00272 (Modified Grain method)
VP (Pa, 25 deg C) : 0.362 (Modified Grain method)
Subcooled liquid VP: 0.00714 mm Hg (25 deg C, Mod-Grain method)
: 0.952 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.142
log Kow used: 5.04 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 40.935 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 : 7.30E-003 atm-m3/mole (7.40E+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: 7.910E-004 atm-m3/mole (8.015E+001 Pa-m3/mole)
VP: 0.00272 mm Hg (source: MPBPVP)
WS: 1.14 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.04 (KowWin est)
Log Kaw used: -0.525 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.565
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.4352
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1998 (months )
Biowin4 (Primary Survey Model) : 3.1572 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2515
Biowin6 (MITI Non-Linear Model): 0.0470
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0735
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): 0.952 Pa (0.00714 mm Hg)
Log Koa (Koawin est ): 5.565
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.15E-006
Octanol/air (Koa) model: 9.02E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000114
Mackay model : 0.000252
Octanol/air (Koa) model: 7.21E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 196.8898 E-12 cm3/molecule-sec
Half-Life = 0.054 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.652 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 11.375000 E-17 cm3/molecule-sec
Half-Life = 0.101 Days (at 7E11 mol/cm3)
Half-Life = 2.418 Hrs
Fraction sorbed to airborne particulates (phi):
0.000183 (Junge-Pankow, Mackay avg)
7.21E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1423 L/kg (MCI method)
Log Koc: 3.153 (MCI method)
Koc : 3402 L/kg (Kow method)
Log Koc: 3.532 (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 = 2.992 (BCF = 980.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6454 days (HL = 4.419 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.180 (BCF = 1515)
Log BAF Arnot-Gobas method (upper trophic) = 3.222 (BAF = 1666)
log Kow used: 5.04 (estimated)
Volatilization from Water:
Henry LC: 0.0073 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.749 hours
Half-Life from Model Lake : 152.3 hours (6.345 days)
Removal In Wastewater Treatment:
Total removal: 88.68 percent
Total biodegradation: 0.44 percent
Total sludge adsorption: 64.51 percent
Total to Air: 23.73 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.244 0.847 1000
Water 21.8 1.44e+003 1000
Soil 75.9 2.88e+003 1000
Sediment 2.07 1.3e+004 0
Persistence Time: 395 hr