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CAS Num: 067634-22-4
SMILES : O=C(OCC(C(CC(C1)C)C)C1)C
CHEM : Cyclohexanemethanol, 2,4-dimethyl-, acetate
MOL FOR: C11 H20 O2
MOL WT : 184.28
------------------------------ 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) = 3.97
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 227.17 (Adapted Stein & Brown method)
Melting Pt (deg C): 0.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0906 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 12.1 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 21.4
log Kow used: 3.97 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 102.69 mg/L
ECOSAR Class Program (ECOSAR v1.00):
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: 3.54E-004 atm-m3/mole (3.58E+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: 1.027E-003 atm-m3/mole (1.040E+002 Pa-m3/mole)
VP: 0.0906 mm Hg (source: MPBPVP)
WS: 21.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.97 (KowWin est)
Log Kaw used: -1.516 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.486
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8340
Biowin2 (Non-Linear Model) : 0.9887
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9321 (weeks )
Biowin4 (Primary Survey Model) : 3.8108 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6548
Biowin6 (MITI Non-Linear Model): 0.6132
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5535
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 11.3 Pa (0.0851 mm Hg)
Log Koa (Koawin est ): 5.486
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.64E-007
Octanol/air (Koa) model: 7.52E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 9.55E-006
Mackay model : 2.12E-005
Octanol/air (Koa) model: 6.01E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 15.9341 E-12 cm3/molecule-sec
Half-Life = 0.671 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.055 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.54E-005 (Junge-Pankow, Mackay avg)
6.01E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 301.1 L/kg (MCI method)
Log Koc: 2.479 (MCI method)
Koc : 1136 L/kg (Kow method)
Log Koc: 3.055 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 6.778E-002 L/mol-sec
Kb Half-Life at pH 8: 118.354 days
Kb Half-Life at pH 7: 3.240 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.286 (BCF = 193.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4642 days (HL = 0.3434 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.104 (BCF = 127)
Log BAF Arnot-Gobas method (upper trophic) = 2.104 (BAF = 127)
log Kow used: 3.97 (estimated)
Volatilization from Water:
Henry LC: 0.000354 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 3.63 hours
Half-Life from Model Lake : 153.4 hours (6.393 days)
Removal In Wastewater Treatment:
Total removal: 37.17 percent
Total biodegradation: 0.28 percent
Total sludge adsorption: 26.89 percent
Total to Air: 9.99 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.57 16.1 1000
Water 21.2 360 1000
Soil 75.9 720 1000
Sediment 0.277 3.24e+003 0
Persistence Time: 368 hr