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CAS Num: 025225-08-5
SMILES : O=COC(C(CCCC1(C)C)C1)C
CHEM : Cyclohexanemethanol, a,3,3-trimethyl-, formate
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) = 3.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 212.97 (Adapted Stein & Brown method)
Melting Pt (deg C): 11.00 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.188 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 25 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 25.73
log Kow used: 3.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 147.54 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.36E-003 atm-m3/mole (1.37E+002 Pa-m3/mole)
Group Method: 1.20E-003 atm-m3/mole (1.21E+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: 1.772E-003 atm-m3/mole (1.795E+002 Pa-m3/mole)
VP: 0.188 mm Hg (source: MPBPVP)
WS: 25.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.88 (KowWin est)
Log Kaw used: -1.255 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.135
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) : 0.6172
Biowin6 (MITI Non-Linear Model): 0.6955
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1715
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): 23.1 Pa (0.173 mm Hg)
Log Koa (Koawin est ): 5.135
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.3E-007
Octanol/air (Koa) model: 3.35E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.7E-006
Mackay model : 1.04E-005
Octanol/air (Koa) model: 2.68E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.5820 E-12 cm3/molecule-sec
Half-Life = 0.788 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.450 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
7.55E-006 (Junge-Pankow, Mackay avg)
2.68E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 286.1 L/kg (MCI method)
Log Koc: 2.457 (MCI method)
Koc : 1013 L/kg (Kow method)
Log Koc: 3.006 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.114E+001 L/mol-sec
Kb Half-Life at pH 8: 17.278 hours
Kb Half-Life at pH 7: 7.199 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.224 (BCF = 167.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9359 days (HL = 0.1159 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.671 (BCF = 46.9)
Log BAF Arnot-Gobas method (upper trophic) = 1.671 (BAF = 46.9)
log Kow used: 3.88 (estimated)
Volatilization from Water:
Henry LC: 0.0012 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.048 hours
Half-Life from Model Lake : 136.2 hours (5.673 days)
Removal In Wastewater Treatment:
Total removal: 47.21 percent
Total biodegradation: 0.21 percent
Total sludge adsorption: 21.39 percent
Total to Air: 25.61 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 3.81 18.9 1000
Water 22 900 1000
Soil 73.8 1.8e+003 1000
Sediment 0.356 8.1e+003 0
Persistence Time: 408 hr