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CAS Num: 001900-69-2
SMILES : O=C(OC1CCC(C(C)(C)C)CC1)C
CHEM : Cyclohexanol, 4-(1,1-dimethylethyl)-, acetate, trans-
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) = 4.42
Log Kow (Exper. database match) = 4.80
Exper. Ref: US EPA (2004)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 232.55 (Adapted Stein & Brown method)
Melting Pt (deg C): 10.93 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0685 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 9.13 (Mean VP of Antoine & Grain methods)
MP (exp database): -50 deg C
BP (exp database): 228 @ 25 mm Hg deg C
VP (exp database): 7.50E-03 mm Hg (1.00E+000 Pa) at 20 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 3.552
log Kow used: 4.80 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 75.768 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: 6.89E-004 atm-m3/mole (6.99E+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: 5.032E-003 atm-m3/mole (5.099E+002 Pa-m3/mole)
VP: 0.0685 mm Hg (source: MPBPVP)
WS: 3.55 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.80 (exp database)
Log Kaw used: -1.393 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.193
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6434
Biowin2 (Non-Linear Model) : 0.9275
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6890 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6371 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6390
Biowin6 (MITI Non-Linear Model): 0.6013
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0457
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): 1 Pa (0.0075 mm Hg)
Log Koa (Koawin est ): 6.193
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3E-006
Octanol/air (Koa) model: 3.83E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000108
Mackay model : 0.00024
Octanol/air (Koa) model: 3.06E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 14.5023 E-12 cm3/molecule-sec
Half-Life = 0.738 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 8.850 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000174 (Junge-Pankow, Mackay avg)
3.06E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 432 L/kg (MCI method)
Log Koc: 2.635 (MCI method)
Koc : 3270 L/kg (Kow method)
Log Koc: 3.515 (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 v3.00):
Log BCF from regression-based method = 2.834 (BCF = 682.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2387 days (HL = 0.5772 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.369 (BCF = 234)
Log BAF Arnot-Gobas method (upper trophic) = 2.370 (BAF = 234.2)
log Kow used: 4.80 (expkow database)
Volatilization from Water:
Henry LC: 0.000689 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.634 hours
Half-Life from Model Lake : 146.8 hours (6.117 days)
Removal In Wastewater Treatment:
Total removal: 73.73 percent
Total biodegradation: 0.57 percent
Total sludge adsorption: 66.59 percent
Total to Air: 6.56 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.15 17.7 1000
Water 15.9 900 1000
Soil 81.6 1.8e+003 1000
Sediment 0.379 8.1e+003 0
Persistence Time: 605 hr