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CAS Num: 060241-55-6
SMILES : O=C(OC(C(CC(C(CCC1)(C)C)C1C)C)C)C
CHEM : Cyclohexanepropanol, .alpha.,.beta.,2,2,6-pentamethyl-, acetate
MOL FOR: C16 H30 O2
MOL WT : 254.42
------------------------------ 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) = 6.24
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 283.23 (Adapted Stein & Brown method)
Melting Pt (deg C): 41.88 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00333 (Modified Grain method)
VP (Pa, 25 deg C) : 0.443 (Modified Grain method)
Subcooled liquid VP: 0.00473 mm Hg (25 deg C, Mod-Grain method)
: 0.631 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.1048
log Kow used: 6.24 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.2076 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.08E-003 atm-m3/mole (3.12E+002 Pa-m3/mole)
Group Method: 3.97E-003 atm-m3/mole (4.02E+002 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: 1.064E-002 atm-m3/mole (1.078E+003 Pa-m3/mole)
VP: 0.00333 mm Hg (source: MPBPVP)
WS: 0.105 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.24 (KowWin est)
Log Kaw used: -0.900 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.140
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6167
Biowin2 (Non-Linear Model) : 0.8522
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5650 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5562 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4012
Biowin6 (MITI Non-Linear Model): 0.2356
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3906
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): 0.631 Pa (0.00473 mm Hg)
Log Koa (Koawin est ): 7.140
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.76E-006
Octanol/air (Koa) model: 3.39E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000172
Mackay model : 0.00038
Octanol/air (Koa) model: 0.000271
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 19.8288 E-12 cm3/molecule-sec
Half-Life = 0.539 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.473 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000276 (Junge-Pankow, Mackay avg)
0.000271 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3951 L/kg (MCI method)
Log Koc: 3.597 (MCI method)
Koc : 2.047E+004 L/kg (Kow method)
Log Koc: 4.311 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.805E-003 L/mol-sec
Kb Half-Life at pH 8: 7.829 years
Kb Half-Life at pH 7: 78.287 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 3.784 (BCF = 6083 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0957 days (HL = 1.246 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.582 (BCF = 382.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.638 (BAF = 434.5)
log Kow used: 6.24 (estimated)
Volatilization from Water:
Henry LC: 0.00397 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.863 hours
Half-Life from Model Lake : 154.1 hours (6.42 days)
Removal In Wastewater Treatment:
Total removal: 93.23 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 90.82 percent
Total to Air: 1.67 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.37 12.9 1000
Water 12 900 1000
Soil 84.2 1.8e+003 1000
Sediment 2.5 8.1e+003 0
Persistence Time: 710 hr