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CAS Num: 067801-27-8
SMILES : O=C(OCC(C(CCC1C)C)C1C)C
CHEM : Cyclohexanemethanol, 2,3,6-trimethyl-, acetate
MOL FOR: C12 H22 O2
MOL WT : 198.31
------------------------------ 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) = 4.39
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 240.18 (Adapted Stein & Brown method)
Melting Pt (deg C): 7.70 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0459 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 6.12 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 8.008
log Kow used: 4.39 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 33.454 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.90E-004 atm-m3/mole (1.00E+002 Pa-m3/mole)
Group Method: 6.00E-004 atm-m3/mole (6.08E+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: 1.496E-003 atm-m3/mole (1.515E+002 Pa-m3/mole)
VP: 0.0459 mm Hg (source: MPBPVP)
WS: 8.01 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.39 (KowWin est)
Log Kaw used: -1.393 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.783
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8273
Biowin2 (Non-Linear Model) : 0.9862
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9011 (weeks )
Biowin4 (Primary Survey Model) : 3.7906 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6062
Biowin6 (MITI Non-Linear Model): 0.4278
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6334
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): 5.87 Pa (0.044 mm Hg)
Log Koa (Koawin est ): 5.783
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.11E-007
Octanol/air (Koa) model: 1.49E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.85E-005
Mackay model : 4.09E-005
Octanol/air (Koa) model: 1.19E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 17.6234 E-12 cm3/molecule-sec
Half-Life = 0.607 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 7.283 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.97E-005 (Junge-Pankow, Mackay avg)
1.19E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 503 L/kg (MCI method)
Log Koc: 2.702 (MCI method)
Koc : 1940 L/kg (Kow method)
Log Koc: 3.288 (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 = 2.561 (BCF = 364.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2104 days (HL = 0.616 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.374 (BCF = 236.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.374 (BAF = 236.6)
log Kow used: 4.39 (estimated)
Volatilization from Water:
Henry LC: 0.0006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.811 hours
Half-Life from Model Lake : 148.7 hours (6.198 days)
Removal In Wastewater Treatment:
Total removal: 57.44 percent
Total biodegradation: 0.42 percent
Total sludge adsorption: 46.62 percent
Total to Air: 10.40 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.46 14.6 1000
Water 19.9 360 1000
Soil 77.3 720 1000
Sediment 0.392 3.24e+003 0
Persistence Time: 364 hr