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CAS Num: 068039-24-7
SMILES : O(C(OCCC(CCC=C(C)C)C)C)C
CHEM : 2-Octene, 8-(1-methoxyethoxy)-2,6-dimethyl-
MOL FOR: C13 H26 O2
MOL WT : 214.35
------------------------------ 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) = 4.41
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 241.54 (Adapted Stein & Brown method)
Melting Pt (deg C): -7.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0677 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 9.03 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 6.313
log Kow used: 4.41 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 69.708 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.93E-004 atm-m3/mole (9.05E+001 Pa-m3/mole)
Group Method: 3.22E-004 atm-m3/mole (3.27E+001 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: 3.025E-003 atm-m3/mole (3.065E+002 Pa-m3/mole)
VP: 0.0677 mm Hg (source: MPBPVP)
WS: 6.31 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.41 (KowWin est)
Log Kaw used: -1.438 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.848
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0492
Biowin2 (Non-Linear Model) : 0.0010
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7081 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5190 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1820
Biowin6 (MITI Non-Linear Model): 0.0969
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3775
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): 8.69 Pa (0.0652 mm Hg)
Log Koa (Koawin est ): 5.848
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.45E-007
Octanol/air (Koa) model: 1.73E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.25E-005
Mackay model : 2.76E-005
Octanol/air (Koa) model: 1.38E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 111.9621 E-12 cm3/molecule-sec
Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.146 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2E-005 (Junge-Pankow, Mackay avg)
1.38E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 343.4 L/kg (MCI method)
Log Koc: 2.536 (MCI method)
Koc : 1525 L/kg (Kow method)
Log Koc: 3.183 (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 = 2.577 (BCF = 377.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2609 days (HL = 1.824 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.773 (BCF = 592.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.775 (BAF = 595.3)
log Kow used: 4.41 (estimated)
Volatilization from Water:
Henry LC: 0.000893 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.454 hours
Half-Life from Model Lake : 149.5 hours (6.231 days)
Removal In Wastewater Treatment:
Total removal: 60.75 percent
Total biodegradation: 0.41 percent
Total sludge adsorption: 46.62 percent
Total to Air: 13.72 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.1 0.5 1000
Water 18.9 900 1000
Soil 80.6 1.8e+003 1000
Sediment 0.363 8.1e+003 0
Persistence Time: 489 hr