SMILES : O=C(OC(C(C(CC)(C)C)CCC1)C1)C
CHEM : Cyclohexanol, 2-(1,1-dimethylpropyl)-, acetate
CAS NUM: 067874-72-0
MOL FOR: C13 H24 O2
MOL WT : 212.34
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 4.91
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 250.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 21.79 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0266 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.404
log Kow used: 4.91 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 23.559 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 1.31E-003 atm-m3/mole
Group Method: 9.74E-004 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 3.091E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.91 (KowWin est)
Log Kaw used: -1.271 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.181
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6367
Biowin2 (Non-Linear Model) : 0.9129
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6580 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6169 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6467
Biowin6 (MITI Non-Linear Model): 0.6072
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0197
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): 3.47 Pa (0.026 mm Hg)
Log Koa (Koawin est ): 6.181
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.65E-007
Octanol/air (Koa) model: 3.72E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.13E-005
Mackay model : 6.92E-005
Octanol/air (Koa) model: 2.98E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.6511 E-12 cm3/molecule-sec
Half-Life = 0.683 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.201 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 5.02E-005 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 1049
Log Koc: 3.021
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Total Kb for pH > 8 at 25 deg C : 3.014E-002 L/mol-sec
Kb Half-Life at pH 8: 266.184 days
Kb Half-Life at pH 7: 7.288 years
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 3.083 (BCF = 1212)
log Kow used: 4.91 (estimated)
Volatilization from Water:
Henry LC: 0.000974 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 5.572 hours
Half-Life from Model Lake : 148 hours (6.165 days)
Removal In Wastewater Treatment:
Total removal: 77.98 percent
Total biodegradation: 0.59 percent
Total sludge adsorption: 70.18 percent
Total to Air: 7.21 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.861 16.4 1000
Water 7.78 900 1000
Soil 76.7 1.8e+003 1000
Sediment 14.6 8.1e+003 0
Persistence Time: 1.11e+003 hr