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CAS Num: 084029-93-6
SMILES : C=CC(CCCC(C)C)(C)OC(C)OCC
CHEM : 1-Octene, 3-(1-ethoxyethoxy)-3,7-dimethyl-
MOL FOR: C14 H28 O2
MOL WT : 228.38
------------------------------ 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) = 4.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 239.58 (Adapted Stein & Brown method)
Melting Pt (deg C): 7.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0747 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 9.96 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.41
log Kow used: 4.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 15.107 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 : 8.51E-004 atm-m3/mole (8.62E+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: 9.314E-003 atm-m3/mole (9.438E+002 Pa-m3/mole)
VP: 0.0747 mm Hg (source: MPBPVP)
WS: 2.41 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.81 (KowWin est)
Log Kaw used: -1.459 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.269
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2398
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4650 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3453 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2202
Biowin6 (MITI Non-Linear Model): 0.1014
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.8588
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): 9.56 Pa (0.0717 mm Hg)
Log Koa (Koawin est ): 6.269
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.14E-007
Octanol/air (Koa) model: 4.56E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.13E-005
Mackay model : 2.51E-005
Octanol/air (Koa) model: 3.65E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 49.7848 E-12 cm3/molecule-sec
Half-Life = 0.215 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.578 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
1.82E-005 (Junge-Pankow, Mackay avg)
3.65E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 537.9 L/kg (MCI method)
Log Koc: 2.731 (MCI method)
Koc : 2538 L/kg (Kow method)
Log Koc: 3.404 (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 = 2.842 (BCF = 695.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2479 days (HL = 1.77 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.819 (BCF = 659.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.824 (BAF = 666.7)
log Kow used: 4.81 (estimated)
Volatilization from Water:
Henry LC: 0.000851 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.582 hours
Half-Life from Model Lake : 154.9 hours (6.453 days)
Removal In Wastewater Treatment:
Total removal: 74.66 percent
Total biodegradation: 0.56 percent
Total sludge adsorption: 66.46 percent
Total to Air: 7.64 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.725 4.99 1000
Water 15.5 900 1000
Soil 83.3 1.8e+003 1000
Sediment 0.459 8.1e+003 0
Persistence Time: 597 hr