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CAS Number: 72928-53-1
SMILES : O(CC=C(CCC=C(C)C)C)CC=C(CCC=C(C)C)C
CHEM : 2,6-Octadiene, 1,1'-oxybis 3,7-dimethyl-, (E,Z)-
MOL FOR: C20 H34 O1
MOL WT : 290.49
------------------------------ 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) = 8.27
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 348.10 (Adapted Stein & Brown method)
Melting Pt (deg C): 4.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000304 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0405 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.001203
log Kow used: 8.27 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.083252 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 : 1.64E-001 atm-m3/mole (1.66E+004 Pa-m3/mole)
Group Method: 4.77E-003 atm-m3/mole (4.83E+002 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 9.659E-002 atm-m3/mole (9.787E+003 Pa-m3/mole)
VP: 0.000304 mm Hg (source: MPBPVP)
WS: 0.0012 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.27 (KowWin est)
Log Kaw used: 0.826 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.444
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2619
Biowin2 (Non-Linear Model) : 0.0105
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5485 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4189 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1731
Biowin6 (MITI Non-Linear Model): 0.0407
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0368
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): 0.0405 Pa (0.000304 mm Hg)
Log Koa (Koawin est ): 7.444
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.4E-005
Octanol/air (Koa) model: 6.82E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00267
Mackay model : 0.00589
Octanol/air (Koa) model: 0.000546
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 364.4061 E-12 cm3/molecule-sec
Half-Life = 0.029 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 21.133 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 172.000000 E-17 cm3/molecule-sec
Half-Life = 0.007 Days (at 7E11 mol/cm3)
Half-Life = 9.594 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00428 (Junge-Pankow, Mackay avg)
0.000546 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.873E+004 L/kg (MCI method)
Log Koc: 4.896 (MCI method)
Koc : 2.564E+005 L/kg (Kow method)
Log Koc: 5.409 (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 = 3.501 (BCF = 3169 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.2481 days (HL = 177.1 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.021 (BCF = 1049)
Log BAF Arnot-Gobas method (upper trophic) = 6.435 (BAF = 2.723e+006)
log Kow used: 8.27 (estimated)
Volatilization from Water:
Henry LC: 0.00477 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.948 hours
Half-Life from Model Lake : 164.2 hours (6.84 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.23 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0066 0.13 1000
Water 15.1 900 1000
Soil 78.1 1.8e+003 1000
Sediment 6.8 8.1e+003 0
Persistence Time: 1.08e+003 hr