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CAS Number: 60241-52-3
SMILES : OC(CCC(C(CCC1)(C)C)C1C)CC
CHEM : Cyclohexanepropanol, .alpha.-ethyl-2,2,6-trimethyl-
MOL FOR: C14 H28 O1
MOL WT : 212.38
------------------------------ EPI SUMMARY (v4.10) --------------------------
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 v1.68 estimate) = 5.31
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 279.58 (Adapted Stein & Brown method)
Melting Pt (deg C): 46.29 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000317 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0422 (Modified Grain method)
Subcooled liquid VP: 0.000496 mm Hg (25 deg C, Mod-Grain method)
: 0.0661 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 3.581
log Kow used: 5.31 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 13.366 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.72E-005 atm-m3/mole (4.79E+000 Pa-m3/mole)
Group Method: 1.02E-004 atm-m3/mole (1.03E+001 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: 2.474E-005 atm-m3/mole (2.507E+000 Pa-m3/mole)
VP: 0.000317 mm Hg (source: MPBPVP)
WS: 3.58 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.31 (KowWin est)
Log Kaw used: -2.715 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.025
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6212
Biowin2 (Non-Linear Model) : 0.3515
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6777 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5173 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4924
Biowin6 (MITI Non-Linear Model): 0.3810
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0527
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): 0.0661 Pa (0.000496 mm Hg)
Log Koa (Koawin est ): 8.025
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.54E-005
Octanol/air (Koa) model: 2.6E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00164
Mackay model : 0.00362
Octanol/air (Koa) model: 0.00208
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.8409 E-12 cm3/molecule-sec
Half-Life = 0.414 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.967 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00263 (Junge-Pankow, Mackay avg)
0.00208 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 823.3 L/kg (MCI method)
Log Koc: 2.916 (MCI method)
Koc : 2823 L/kg (Kow method)
Log Koc: 3.451 (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 v3.01):
Log BCF from regression-based method = 3.169 (BCF = 1476 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3654 days (HL = 2.32 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.947 (BCF = 884.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.970 (BAF = 933.4)
log Kow used: 5.31 (estimated)
Volatilization from Water:
Henry LC: 0.000102 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 9.852 hours
Half-Life from Model Lake : 229.7 hours (9.57 days)
Removal In Wastewater Treatment:
Total removal: 85.51 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 84.30 percent
Total to Air: 0.48 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.598 9.93 1000
Water 14.6 900 1000
Soil 84.1 1.8e+003 1000
Sediment 0.66 8.1e+003 0
Persistence Time: 943 hr