SMILES : O(CCC(CCCC(C)C)C)CC
CHEM : Octane, 1-ethoxy-3,7-dimethyl-
CAS NUM: 022810-10-2
MOL FOR: C12 H26 O1
MOL WT : 186.34
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 4.83
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 202.42 (Adapted Stein & Brown method)
Melting Pt (deg C): -25.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.461 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.838
log Kow used: 4.83 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 16.978 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.47E-002 atm-m3/mole
Group Method: 2.08E-002 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 2.945E-002 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.83 (KowWin est)
Log Kaw used: -0.221 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.051
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3115
Biowin2 (Non-Linear Model) : 0.0445
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7787 (weeks )
Biowin4 (Primary Survey Model) : 3.5692 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3560
Biowin6 (MITI Non-Linear Model): 0.3762
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0848
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): 56.5 Pa (0.424 mm Hg)
Log Koa (Koawin est ): 5.051
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.31E-008
Octanol/air (Koa) model: 2.76E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.92E-006
Mackay model : 4.25E-006
Octanol/air (Koa) model: 2.21E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.2643 E-12 cm3/molecule-sec
Half-Life = 0.392 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.708 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 3.08E-006 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 433.2
Log Koc: 2.637
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 3.020 (BCF = 1047)
log Kow used: 4.83 (estimated)
Volatilization from Water:
Henry LC: 0.0208 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.046 hours
Half-Life from Model Lake : 130.1 hours (5.42 days)
Removal In Wastewater Treatment:
Total removal: 93.39 percent
Total biodegradation: 0.25 percent
Total sludge adsorption: 49.97 percent
Total to Air: 43.18 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.47 9.42 1000
Water 14.5 360 1000
Soil 72.6 720 1000
Sediment 11.4 3.24e+003 0
Persistence Time: 421 hr