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CAS Num: 004821-04-9
SMILES : O=C(OC(CCC(=C1)C)(C1)C(C)C)C
CHEM : 3-Cyclohexen-1-ol, 4-methyl-1-(1-methylethyl)-, acetate
MOL FOR: C12 H20 O2
MOL WT : 196.29
------------------------------ 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) = 4.34
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 236.28 (Adapted Stein & Brown method)
Melting Pt (deg C): 24.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0563 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 7.51 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 9.035
log Kow used: 4.34 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 101.2 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.03E-003 atm-m3/mole (1.04E+002 Pa-m3/mole)
Group Method: 1.02E-004 atm-m3/mole (1.03E+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: 1.609E-003 atm-m3/mole (1.631E+002 Pa-m3/mole)
VP: 0.0563 mm Hg (source: MPBPVP)
WS: 9.04 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.34 (KowWin est)
Log Kaw used: -1.376 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.716
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6443
Biowin2 (Non-Linear Model) : 0.9294
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6935 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6401 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5559
Biowin6 (MITI Non-Linear Model): 0.6035
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2440
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): 7.15 Pa (0.0536 mm Hg)
Log Koa (Koawin est ): 5.716
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.2E-007
Octanol/air (Koa) model: 1.28E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.52E-005
Mackay model : 3.36E-005
Octanol/air (Koa) model: 1.02E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 93.5096 E-12 cm3/molecule-sec
Half-Life = 0.114 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.373 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
2.44E-005 (Junge-Pankow, Mackay avg)
1.02E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 468.7 L/kg (MCI method)
Log Koc: 2.671 (MCI method)
Koc : 1820 L/kg (Kow method)
Log Koc: 3.260 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.710E-003 L/mol-sec
Kb Half-Life at pH 8: 8.104 years
Kb Half-Life at pH 7: 81.039 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.529 (BCF = 337.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5896 days (HL = 0.2573 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.020 (BCF = 104.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.020 (BAF = 104.8)
log Kow used: 4.34 (estimated)
Volatilization from Water:
Henry LC: 0.000102 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 9.472 hours
Half-Life from Model Lake : 220.8 hours (9.2 days)
Removal In Wastewater Treatment:
Total removal: 49.25 percent
Total biodegradation: 0.44 percent
Total sludge adsorption: 46.26 percent
Total to Air: 2.54 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0389 0.519 1000
Water 15.7 900 1000
Soil 83.9 1.8e+003 1000
Sediment 0.406 8.1e+003 0
Persistence Time: 889 hr