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CAS Num: 068298-28-2
SMILES : O(CCC(CCC=C(C)C)C)CC(OCC)OCC
CHEM : 2-Octene, 8-(2,2-diethoxyethoxy)-2,6-dimethyl-
MOL FOR: C16 H32 O3
MOL WT : 272.43
------------------------------ 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) = 4.63
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 306.57 (Adapted Stein & Brown method)
Melting Pt (deg C): 23.03 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00257 (Modified Grain method)
VP (Pa, 25 deg C) : 0.342 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.979
log Kow used: 4.63 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 40.828 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.84E-005 atm-m3/mole (1.87E+000 Pa-m3/mole)
Group Method: 9.30E-007 atm-m3/mole (9.42E-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: 4.655E-004 atm-m3/mole (4.717E+001 Pa-m3/mole)
VP: 0.00257 mm Hg (source: MPBPVP)
WS: 1.98 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.63 (KowWin est)
Log Kaw used: -3.124 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.754
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.4242
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5711 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4255 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1589
Biowin6 (MITI Non-Linear Model): 0.0613
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5568
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): 0.343 Pa (0.00257 mm Hg)
Log Koa (Koawin est ): 7.754
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.75E-006
Octanol/air (Koa) model: 1.39E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000316
Mackay model : 0.0007
Octanol/air (Koa) model: 0.00111
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 131.9529 E-12 cm3/molecule-sec
Half-Life = 0.081 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.973 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):
0.000508 (Junge-Pankow, Mackay avg)
0.00111 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 532.9 L/kg (MCI method)
Log Koc: 2.727 (MCI method)
Koc : 1638 L/kg (Kow method)
Log Koc: 3.214 (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 = 2.720 (BCF = 524.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2511 days (HL = 1.783 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.802 (BCF = 634.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.805 (BAF = 638.6)
log Kow used: 4.63 (estimated)
Volatilization from Water:
Henry LC: 1.84E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 54.2 hours (2.259 days)
Half-Life from Model Lake : 729.7 hours (30.4 days)
Removal In Wastewater Treatment:
Total removal: 62.85 percent
Total biodegradation: 0.57 percent
Total sludge adsorption: 61.94 percent
Total to Air: 0.35 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0259 0.481 1000
Water 18.1 900 1000
Soil 81.4 1.8e+003 1000
Sediment 0.531 8.1e+003 0
Persistence Time: 990 hr