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CAS Number: 24691-16-5
SMILES : O=C(OC(CC(CC1(C)C)C)C1)C
CHEM : Cyclohexanol, 3,3,5-trimethyl-, acetate, cis-
MOL FOR: C11 H20 O2
MOL WT : 184.28
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 3.93
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 217.21 (Adapted Stein & Brown method)
Melting Pt (deg C): 9.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.151 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 20.2 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 23.04
log Kow used: 3.93 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 150.82 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.46E-004 atm-m3/mole (7.56E+001 Pa-m3/mole)
Group Method: 4.88E-004 atm-m3/mole (4.95E+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: 1.589E-003 atm-m3/mole (1.610E+002 Pa-m3/mole)
VP: 0.151 mm Hg (source: MPBPVP)
WS: 23 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.93 (KowWin est)
Log Kaw used: -1.516 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.446
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6501
Biowin2 (Non-Linear Model) : 0.9398
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7200 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6574 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6610
Biowin6 (MITI Non-Linear Model): 0.6409
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.0743
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): 18.7 Pa (0.14 mm Hg)
Log Koa (Koawin est ): 5.446
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.61E-007
Octanol/air (Koa) model: 6.85E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.8E-006
Mackay model : 1.29E-005
Octanol/air (Koa) model: 5.48E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 12.4142 E-12 cm3/molecule-sec
Half-Life = 0.862 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 10.339 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
9.33E-006 (Junge-Pankow, Mackay avg)
5.48E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 235.8 L/kg (MCI method)
Log Koc: 2.373 (MCI method)
Koc : 1080 L/kg (Kow method)
Log Koc: 3.033 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
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
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 2.261 (BCF = 182.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5659 days (HL = 0.2717 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.011 (BCF = 102.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.011 (BAF = 102.5)
log Kow used: 3.93 (estimated)
Volatilization from Water:
Henry LC: 0.000488 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.014 hours
Half-Life from Model Lake : 146.7 hours (6.113 days)
Removal In Wastewater Treatment:
Total removal: 38.23 percent
Total biodegradation: 0.26 percent
Total sludge adsorption: 24.84 percent
Total to Air: 13.13 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.7 20.7 1000
Water 18.6 900 1000
Soil 78.4 1.8e+003 1000
Sediment 0.253 8.1e+003 0
Persistence Time: 553 hr