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CAS Num: 000097-42-7
SMILES : O=C(OC(C(=CCC1C(=C)C)C)C1)C
CHEM : 2-Cyclohexen-1-ol, 2-methyl-5-(1-methylethenyl)-, acetate
MOL FOR: C12 H18 O2
MOL WT : 194.28
------------------------------ 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) = 4.29
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 245.13 (Adapted Stein & Brown method)
Melting Pt (deg C): 12.17 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0353 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 4.7 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 10.06
log Kow used: 4.29 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 72.14 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 9.04E-004 atm-m3/mole (9.16E+001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 8.970E-004 atm-m3/mole (9.089E+001 Pa-m3/mole)
VP: 0.0353 mm Hg (source: MPBPVP)
WS: 10.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.29 (KowWin est)
Log Kaw used: -1.432 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.722
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8292
Biowin2 (Non-Linear Model) : 0.9870
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9101 (weeks )
Biowin4 (Primary Survey Model) : 3.7964 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5620
Biowin6 (MITI Non-Linear Model): 0.4308
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3875
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): 4.55 Pa (0.0341 mm Hg)
Log Koa (Koawin est ): 5.722
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.6E-007
Octanol/air (Koa) model: 1.29E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.38E-005
Mackay model : 5.28E-005
Octanol/air (Koa) model: 1.04E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 147.9290 E-12 cm3/molecule-sec
Half-Life = 0.072 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.868 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 44.200001 E-17 cm3/molecule-sec
Half-Life = 0.026 Days (at 7E11 mol/cm3)
Half-Life = 37.336 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
3.83E-005 (Junge-Pankow, Mackay avg)
1.04E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 493 L/kg (MCI method)
Log Koc: 2.693 (MCI method)
Koc : 1708 L/kg (Kow method)
Log Koc: 3.232 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 3.069E-002 L/mol-sec
Kb Half-Life at pH 8: 261.386 days
Kb Half-Life at pH 7: 7.156 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.501 (BCF = 316.6 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2263 days (HL = 0.5939 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.351 (BCF = 224.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.351 (BAF = 224.3)
log Kow used: 4.29 (estimated)
Volatilization from Water:
Henry LC: 0.000904 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.325 hours
Half-Life from Model Lake : 142.2 hours (5.927 days)
Removal In Wastewater Treatment:
Total removal: 56.41 percent
Total biodegradation: 0.36 percent
Total sludge adsorption: 40.36 percent
Total to Air: 15.69 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.109 0.458 1000
Water 21 360 1000
Soil 78.5 720 1000
Sediment 0.408 3.24e+003 0
Persistence Time: 329 hr