SMILES : CCOC1CCC(CC1)C(C)(C)CC
CHEM : (Z)-1-ethoxy-4-(2-methylbutan-2-yl)cyclohexane
MOL FOR: C13 H26 O1
MOL WT : 198.35
------------------------------ 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) = 5.10
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 228.54 (Adapted Stein & Brown method)
Melting Pt (deg C): 5.34 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.13 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.973
log Kow used: 5.10 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 31.944 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 8.58E-003 atm-m3/mole
Group Method: 5.60E-003 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.720E-002 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.10 (KowWin est)
Log Kaw used: -0.455 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.555
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.1218
Biowin2 (Non-Linear Model) : 0.0070
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5400 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3984 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3954
Biowin6 (MITI Non-Linear Model): 0.2167
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4229
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): 16.3 Pa (0.122 mm Hg)
Log Koa (Koawin est ): 5.555
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.84E-007
Octanol/air (Koa) model: 8.81E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.66E-006
Mackay model : 1.48E-005
Octanol/air (Koa) model: 7.05E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 34.9900 E-12 cm3/molecule-sec
Half-Life = 0.306 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.668 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 1.07E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 736.7
Log Koc: 2.867
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 = 3.226 (BCF = 1682)
log Kow used: 5.10 (estimated)
Volatilization from Water:
Henry LC: 0.0056 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.336 hours
Half-Life from Model Lake : 135.4 hours (5.641 days)
Removal In Wastewater Treatment:
Total removal: 87.92 percent
Total biodegradation: 0.49 percent
Total sludge adsorption: 68.58 percent
Total to Air: 18.84 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.441 7.34 1000
Water 6.9 900 1000
Soil 73.1 1.8e+003 1000
Sediment 19.6 8.1e+003 0
Persistence Time: 1.13e+003 hr