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CAS Number: 95851-08-4
SMILES : CC1CCC(C(C1CCC(O)CCC)(C)C)C
CHEM : Cyclohexanepropanol, 2,2,3,6-tetramethyl-a-propyl-
MOL FOR: C16 H32 O1
MOL WT : 240.43
------------------------------ 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) = 6.22
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 305.43 (Adapted Stein & Brown method)
Melting Pt (deg C): 62.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.2E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00561 (Modified Grain method)
Subcooled liquid VP: 9.52E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0127 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.4242
log Kow used: 6.22 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.3302 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.32E-005 atm-m3/mole (8.43E+000 Pa-m3/mole)
Group Method: 2.45E-004 atm-m3/mole (2.48E+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: 3.132E-005 atm-m3/mole (3.174E+000 Pa-m3/mole)
VP: 4.2E-005 mm Hg (source: MPBPVP)
WS: 0.424 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.22 (KowWin est)
Log Kaw used: -2.468 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.688
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6079
Biowin2 (Non-Linear Model) : 0.2668
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6157 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4769 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4514
Biowin6 (MITI Non-Linear Model): 0.2293
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0532
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): 0.0127 Pa (9.52E-005 mm Hg)
Log Koa (Koawin est ): 8.688
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000236
Octanol/air (Koa) model: 0.00012
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00846
Mackay model : 0.0186
Octanol/air (Koa) model: 0.00948
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 28.9432 E-12 cm3/molecule-sec
Half-Life = 0.370 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.435 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0135 (Junge-Pankow, Mackay avg)
0.00948 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2486 L/kg (MCI method)
Log Koc: 3.396 (MCI method)
Koc : 8998 L/kg (Kow method)
Log Koc: 3.954 (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 = 3.769 (BCF = 5872 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7584 days (HL = 5.733 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.222 (BCF = 1668)
Log BAF Arnot-Gobas method (upper trophic) = 3.743 (BAF = 5527)
log Kow used: 6.22 (estimated)
Volatilization from Water:
Henry LC: 0.000245 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.288 hours
Half-Life from Model Lake : 187.7 hours (7.821 days)
Removal In Wastewater Treatment:
Total removal: 92.92 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.01 percent
Total to Air: 0.14 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.565 8.87 1000
Water 12 900 1000
Soil 85.8 1.8e+003 1000
Sediment 1.57 8.1e+003 0
Persistence Time: 959 hr