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CAS Number: 68480-16-0
SMILES : OCC(CC(CC1C)C)C1
CHEM : Cyclohexanemethanol, 3,5-dimethyl-
MOL FOR: C9 H18 O1
MOL WT : 142.24
------------------------------ 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) = 2.96
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 217.53 (Adapted Stein & Brown method)
Melting Pt (deg C): -4.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0253 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.37 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 780.9
log Kow used: 2.96 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1761.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.15E-005 atm-m3/mole (1.16E+000 Pa-m3/mole)
Group Method: 1.09E-005 atm-m3/mole (1.11E+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: 6.064E-006 atm-m3/mole (6.144E-001 Pa-m3/mole)
VP: 0.0253 mm Hg (source: MPBPVP)
WS: 781 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.96 (KowWin est)
Log Kaw used: -3.328 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.288
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8386
Biowin2 (Non-Linear Model) : 0.8915
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0448 (weeks )
Biowin4 (Primary Survey Model) : 3.7720 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5969
Biowin6 (MITI Non-Linear Model): 0.5530
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5940
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): 3.08 Pa (0.0231 mm Hg)
Log Koa (Koawin est ): 6.288
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.74E-007
Octanol/air (Koa) model: 4.76E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.52E-005
Mackay model : 7.79E-005
Octanol/air (Koa) model: 3.81E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.2147 E-12 cm3/molecule-sec
Half-Life = 0.587 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.047 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.65E-005 (Junge-Pankow, Mackay avg)
3.81E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 55.23 L/kg (MCI method)
Log Koc: 1.742 (MCI method)
Koc : 141.6 L/kg (Kow method)
Log Koc: 2.151 (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 = 1.622 (BCF = 41.92 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2116 days (HL = 0.6144 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.847 (BCF = 70.26)
Log BAF Arnot-Gobas method (upper trophic) = 1.847 (BAF = 70.26)
log Kow used: 2.96 (estimated)
Volatilization from Water:
Henry LC: 1.09E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 65.28 hours (2.72 days)
Half-Life from Model Lake : 812.1 hours (33.84 days)
Removal In Wastewater Treatment:
Total removal: 5.93 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.22 percent
Total to Air: 0.58 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.45 14.1 1000
Water 30.1 360 1000
Soil 68.4 720 1000
Sediment 0.123 3.24e+003 0
Persistence Time: 417 hr