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CAS Number: 66072-32-0
SMILES : OC(CCC(C(C(C(C1C2)(C)C)(C2)C)C1)C3)C3
CHEM : Cyclohexanol, 4-(1,7,7-trimethylbicyclo 2.2.1 hept-2-yl)-
MOL FOR: C16 H28 O1
MOL WT : 236.40
------------------------------ 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) = 5.54
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 312.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 90.09 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.42E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00189 (Modified Grain method)
Subcooled liquid VP: 6E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.693
log Kow used: 5.54 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 4.7387 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.62E-005 atm-m3/mole (1.64E+000 Pa-m3/mole)
Group Method: 3.88E-006 atm-m3/mole (3.93E-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: 2.609E-006 atm-m3/mole (2.644E-001 Pa-m3/mole)
VP: 1.42E-005 mm Hg (source: MPBPVP)
WS: 1.69 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.54 (KowWin est)
Log Kaw used: -3.179 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.719
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4259
Biowin2 (Non-Linear Model) : 0.0644
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4125 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3292 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4943
Biowin6 (MITI Non-Linear Model): 0.2141
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6206
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): 0.008 Pa (6E-005 mm Hg)
Log Koa (Koawin est ): 8.719
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000375
Octanol/air (Koa) model: 0.000129
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0134
Mackay model : 0.0291
Octanol/air (Koa) model: 0.0102
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 26.6789 E-12 cm3/molecule-sec
Half-Life = 0.401 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.811 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0212 (Junge-Pankow, Mackay avg)
0.0102 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2666 L/kg (MCI method)
Log Koc: 3.426 (MCI method)
Koc : 3784 L/kg (Kow method)
Log Koc: 3.578 (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 = 3.321 (BCF = 2096 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.0077 days (HL = 10.18 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.511 (BCF = 3242)
Log BAF Arnot-Gobas method (upper trophic) = 3.881 (BAF = 7611)
log Kow used: 5.54 (estimated)
Volatilization from Water:
Henry LC: 3.88E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 233.6 hours (9.732 days)
Half-Life from Model Lake : 2677 hours (111.5 days)
Removal In Wastewater Treatment:
Total removal: 88.77 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 88.01 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.377 9.62 1000
Water 17.2 900 1000
Soil 79.9 1.8e+003 1000
Sediment 2.57 8.1e+003 0
Persistence Time: 1.08e+003 hr