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CAS Number: 5337-72-4
SMILES : OC(C(CC1)C)C(C1)C
CHEM : CYCLOHEXANOL, 2,6-DIMETHYL-
MOL FOR: C8 H16 O1
MOL WT : 128.22
------------------------------ 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) = 2.47
Log Kow (Exper. database match) = 2.10
Exper. Ref: FUNASAKI,N ET AL. (1986)
Log Kow (Exper. database match) = 2.37
Exper. Ref: FUNASAKI,N ET AL. (1986)
Log Kow (Exper. database match) = 2.38
Exper. Ref: FUNASAKI,N ET AL. (1986)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 191.47 (Adapted Stein & Brown method)
Melting Pt (deg C): -17.69 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.233 (Modified Grain method)
VP (Pa, 25 deg C) : 31.1 (Modified Grain method)
MP (exp database): 32.5 deg C
BP (exp database): 176 deg C
Subcooled liquid VP: 0.272 mm Hg (25 deg C, Mod-Grain method)
: 36.3 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2805
log Kow used: 2.38 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5467.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.63E-006 atm-m3/mole (8.74E-001 Pa-m3/mole)
Group Method: 1.07E-005 atm-m3/mole (1.08E+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: 1.401E-005 atm-m3/mole (1.420E+000 Pa-m3/mole)
VP: 0.233 mm Hg (source: MPBPVP)
WS: 2.81E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.38 (exp database)
Log Kaw used: -3.452 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.832
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8452
Biowin2 (Non-Linear Model) : 0.9094
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0758 (weeks )
Biowin4 (Primary Survey Model) : 3.7922 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5892
Biowin6 (MITI Non-Linear Model): 0.5470
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5680
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 36.3 Pa (0.272 mm Hg)
Log Koa (Koawin est ): 5.832
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.27E-008
Octanol/air (Koa) model: 1.67E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.99E-006
Mackay model : 6.62E-006
Octanol/air (Koa) model: 1.33E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 20.8563 E-12 cm3/molecule-sec
Half-Life = 0.513 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.154 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.8E-006 (Junge-Pankow, Mackay avg)
1.33E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 30.15 L/kg (MCI method)
Log Koc: 1.479 (MCI method)
Koc : 67.62 L/kg (Kow method)
Log Koc: 1.830 (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 = 1.237 (BCF = 17.27 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3792 days (HL = 0.4177 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.346 (BCF = 22.2)
Log BAF Arnot-Gobas method (upper trophic) = 1.346 (BAF = 22.2)
log Kow used: 2.38 (expkow database)
Volatilization from Water:
Henry LC: 1.07E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 63.11 hours (2.63 days)
Half-Life from Model Lake : 783.5 hours (32.64 days)
Removal In Wastewater Treatment:
Total removal: 3.38 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.69 percent
Total to Air: 0.59 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.4 12.3 1000
Water 33.3 360 1000
Soil 65.2 720 1000
Sediment 0.103 3.24e+003 0
Persistence Time: 396 hr