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CAS Number: 215231-33-7
SMILES : CC1(O)CCCC(CC(C)C)C1
CHEM : 1-methyl-3-(2-methylpropyl)cyclohexanol
MOL FOR: C11 H22 O1
MOL WT : 170.30
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 224.52 (Adapted Stein & Brown method)
Melting Pt (deg C): 15.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0164 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 2.19 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 91.17
log Kow used: 3.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 419.85 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.02E-005 atm-m3/mole (2.05E+000 Pa-m3/mole)
Group Method: 1.94E-005 atm-m3/mole (1.97E+000 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: 4.031E-005 atm-m3/mole (4.084E+000 Pa-m3/mole)
VP: 0.0164 mm Hg (source: MPBPVP)
WS: 91.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.91 (KowWin est)
Log Kaw used: -3.083 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.993
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4825
Biowin2 (Non-Linear Model) : 0.2437
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6107 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4486 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3645
Biowin6 (MITI Non-Linear Model): 0.3128
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3173
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): 2.01 Pa (0.0151 mm Hg)
Log Koa (Koawin est ): 6.993
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.49E-006
Octanol/air (Koa) model: 2.42E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.38E-005
Mackay model : 0.000119
Octanol/air (Koa) model: 0.000193
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.9578 E-12 cm3/molecule-sec
Half-Life = 0.536 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.431 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
8.65E-005 (Junge-Pankow, Mackay avg)
0.000193 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 140.1 L/kg (MCI method)
Log Koc: 2.146 (MCI method)
Koc : 474.7 L/kg (Kow method)
Log Koc: 2.676 (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 = 2.246 (BCF = 176 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.1052 days (HL = 0.7849 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.378 (BCF = 238.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.378 (BAF = 238.7)
log Kow used: 3.91 (estimated)
Volatilization from Water:
Henry LC: 1.94E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 40.72 hours (1.696 days)
Half-Life from Model Lake : 553.6 hours (23.07 days)
Removal In Wastewater Treatment:
Total removal: 26.80 percent
Total biodegradation: 0.29 percent
Total sludge adsorption: 25.73 percent
Total to Air: 0.79 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.687 12.9 1000
Water 22.1 900 1000
Soil 77.1 1.8e+003 1000
Sediment 0.192 8.1e+003 0
Persistence Time: 888 hr