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CAS Num: 004361-23-3
SMILES : OC(CCC(C(CCC1)(C)C)C1C)C
CHEM : Cyclohexanepropanol, .alpha.,2,2,6-tetramethyl-
MOL FOR: C13 H26 O1
MOL WT : 198.35
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 4.82
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 263.23 (Adapted Stein & Brown method)
Melting Pt (deg C): 35.88 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00111 (Modified Grain method)
VP (Pa, 25 deg C) : 0.148 (Modified Grain method)
Subcooled liquid VP: 0.00139 mm Hg (25 deg C, Mod-Grain method)
: 0.185 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 11.11
log Kow used: 4.82 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 42.988 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.56E-005 atm-m3/mole (3.60E+000 Pa-m3/mole)
Group Method: 7.22E-005 atm-m3/mole (7.31E+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: 2.608E-005 atm-m3/mole (2.642E+000 Pa-m3/mole)
VP: 0.00111 mm Hg (source: MPBPVP)
WS: 11.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.82 (KowWin est)
Log Kaw used: -2.837 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.657
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6279
Biowin2 (Non-Linear Model) : 0.3981
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7087 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5376 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4847
Biowin6 (MITI Non-Linear Model): 0.3752
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0787
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): 0.185 Pa (0.00139 mm Hg)
Log Koa (Koawin est ): 7.657
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.62E-005
Octanol/air (Koa) model: 1.11E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000584
Mackay model : 0.00129
Octanol/air (Koa) model: 0.000891
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.7712 E-12 cm3/molecule-sec
Half-Life = 0.470 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.637 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000939 (Junge-Pankow, Mackay avg)
0.000891 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 431.6 L/kg (MCI method)
Log Koc: 2.635 (MCI method)
Koc : 1513 L/kg (Kow method)
Log Koc: 3.180 (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 = 2.845 (BCF = 700.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2263 days (HL = 1.684 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.801 (BCF = 631.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.805 (BAF = 637.9)
log Kow used: 4.82 (estimated)
Volatilization from Water:
Henry LC: 7.22E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 12.86 hours
Half-Life from Model Lake : 258.4 hours (10.76 days)
Removal In Wastewater Treatment:
Total removal: 71.64 percent
Total biodegradation: 0.62 percent
Total sludge adsorption: 70.10 percent
Total to Air: 0.92 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.672 11.3 1000
Water 16.5 900 1000
Soil 82.5 1.8e+003 1000
Sediment 0.393 8.1e+003 0
Persistence Time: 918 hr