SMILES : CCC(COC1CCCCC1C(C)(C)C)O
CHEM : 1-(2-tert-butylcyclohexyl)oxybutan-2-ol
MOL FOR: C14 H28 O2
MOL WT : 228.38
------------------------------ 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) = 4.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 292.87 (Adapted Stein & Brown method)
Melting Pt (deg C): 52.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000118 (Modified Grain method)
Subcooled liquid VP: 0.000213 mm Hg (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 34.85
log Kow used: 4.05 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 434.84 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 4.16E-007 atm-m3/mole
Group Method: 1.51E-007 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.017E-006 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.05 (KowWin est)
Log Kaw used: -4.769 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.819
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2663
Biowin2 (Non-Linear Model) : 0.0138
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6337 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4845 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4165
Biowin6 (MITI Non-Linear Model): 0.2232
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4559
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): 0.0284 Pa (0.000213 mm Hg)
Log Koa (Koawin est ): 8.819
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000106
Octanol/air (Koa) model: 0.000162
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0038
Mackay model : 0.00838
Octanol/air (Koa) model: 0.0128
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 46.4043 E-12 cm3/molecule-sec
Half-Life = 0.230 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.766 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.00609 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 63.09
Log Koc: 1.800
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 = 2.420 (BCF = 262.8)
log Kow used: 4.05 (estimated)
Volatilization from Water:
Henry LC: 1.51E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 8794 hours (366.4 days)
Half-Life from Model Lake : 6.407E+004 hours (2669 days)
Removal In Wastewater Treatment:
Total removal: 32.40 percent
Total biodegradation: 0.34 percent
Total sludge adsorption: 32.06 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.183 5.53 1000
Water 15.9 900 1000
Soil 79.7 1.8e+003 1000
Sediment 4.22 8.1e+003 0
Persistence Time: 1.19e+003 hr