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CAS Num: 067674-36-6
SMILES : O(C(OCC)C=CCCC=CCC)CC
CHEM : 2,6-Nonadiene, 1,1-diethoxy-, (E,Z)-
MOL FOR: C13 H24 O2
MOL WT : 212.34
------------------------------ 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) = 4.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 262.13 (Adapted Stein & Brown method)
Melting Pt (deg C): 10.90 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0237 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.16 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 9.542
log Kow used: 4.21 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 55.465 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 : 6.65E-004 atm-m3/mole (6.74E+001 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: 6.939E-004 atm-m3/mole (7.031E+001 Pa-m3/mole)
VP: 0.0237 mm Hg (source: MPBPVP)
WS: 9.54 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.21 (KowWin est)
Log Kaw used: -1.566 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.776
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0602
Biowin2 (Non-Linear Model) : 0.0066
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0109 (weeks )
Biowin4 (Primary Survey Model) : 3.7910 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3058
Biowin6 (MITI Non-Linear Model): 0.1682
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5649
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): 3.17 Pa (0.0238 mm Hg)
Log Koa (Koawin est ): 5.776
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.45E-007
Octanol/air (Koa) model: 1.47E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.41E-005
Mackay model : 7.56E-005
Octanol/air (Koa) model: 1.17E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 135.6461 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 150.8461 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.946 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.851 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 26.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 40.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 1.058 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 0.688 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
5.49E-005 (Junge-Pankow, Mackay avg)
1.17E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 485.4 L/kg (MCI method)
Log Koc: 2.686 (MCI method)
Koc : 1182 L/kg (Kow method)
Log Koc: 3.073 (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 = 2.446 (BCF = 279.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2612 days (HL = 1.825 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.722 (BCF = 527.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.724 (BAF = 529.1)
log Kow used: 4.21 (estimated)
Volatilization from Water:
Henry LC: 0.000665 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.77 hours
Half-Life from Model Lake : 152.4 hours (6.35 days)
Removal In Wastewater Treatment:
Total removal: 50.89 percent
Total biodegradation: 0.35 percent
Total sludge adsorption: 37.06 percent
Total to Air: 13.49 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.147 0.679 1000
Water 20.5 360 1000
Soil 78.9 720 1000
Sediment 0.393 3.24e+003 0
Persistence Time: 348 hr