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CAS Num: 002565-83-5
SMILES : O(CC=C(CCC=C(C)C)C)C
CHEM : 2,6-Octadiene, 1-methoxy-3,7-dimethyl-, (Z)-
MOL FOR: C11 H20 O1
MOL WT : 168.28
------------------------------ 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) = 4.17
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 207.85 (Adapted Stein & Brown method)
Melting Pt (deg C): -33.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.356 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 47.4 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 17.23
log Kow used: 4.17 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 248.49 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 : 1.19E-002 atm-m3/mole (1.21E+003 Pa-m3/mole)
Group Method: 1.54E-003 atm-m3/mole (1.56E+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: 4.575E-003 atm-m3/mole (4.636E+002 Pa-m3/mole)
VP: 0.356 mm Hg (source: MPBPVP)
WS: 17.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.17 (KowWin est)
Log Kaw used: -0.313 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.483
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3201
Biowin2 (Non-Linear Model) : 0.0568
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8186 (weeks )
Biowin4 (Primary Survey Model) : 3.5952 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3752
Biowin6 (MITI Non-Linear Model): 0.2657
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1915
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): 43.9 Pa (0.329 mm Hg)
Log Koa (Koawin est ): 4.483
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.84E-008
Octanol/air (Koa) model: 7.46E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.47E-006
Mackay model : 5.47E-006
Octanol/air (Koa) model: 5.97E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 183.0326 E-12 cm3/molecule-sec
Half-Life = 0.058 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.701 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 86.000000 E-17 cm3/molecule-sec
Half-Life = 0.013 Days (at 7E11 mol/cm3)
Half-Life = 19.189 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
3.97E-006 (Junge-Pankow, Mackay avg)
5.97E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 479.5 L/kg (MCI method)
Log Koc: 2.681 (MCI method)
Koc : 1384 L/kg (Kow method)
Log Koc: 3.141 (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 = 2.418 (BCF = 261.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5402 days (HL = 3.469 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.871 (BCF = 743.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.875 (BAF = 750.2)
log Kow used: 4.17 (estimated)
Volatilization from Water:
Henry LC: 0.00154 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.817 hours
Half-Life from Model Lake : 128.6 hours (5.358 days)
Removal In Wastewater Treatment:
Total removal: 58.17 percent
Total biodegradation: 0.29 percent
Total sludge adsorption: 32.83 percent
Total to Air: 25.05 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0774 0.261 1000
Water 23.1 360 1000
Soil 76.4 720 1000
Sediment 0.439 3.24e+003 0
Persistence Time: 287 hr