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CAS Number: 822-66-2
SMILES : OC(CC=C1)CC1
CHEM : 3-CYCLOHEXEN-1-OL
MOL FOR: C6 H10 O1
MOL WT : 98.15
------------------------------ EPI SUMMARY (v4.10) --------------------------
Physical Property Inputs:
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Vapor Pressure (mm Hg) : ------
Water Solubility (mg/L): ------
Henry LC (atm-m3/mole) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = 1.42
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 164.56 (Adapted Stein & Brown method)
Melting Pt (deg C): -32.20 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.612 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 81.5 (Mean VP of Antoine & Grain methods)
BP (exp database): 164 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.337e+004
log Kow used: 1.42 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 39093 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.31E-006 atm-m3/mole (4.36E-001 Pa-m3/mole)
Group Method: 9.74E-007 atm-m3/mole (9.87E-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: 3.382E-006 atm-m3/mole (3.427E-001 Pa-m3/mole)
VP: 0.612 mm Hg (source: MPBPVP)
WS: 2.34E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.42 (KowWin est)
Log Kaw used: -3.754 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.174
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8596
Biowin2 (Non-Linear Model) : 0.9389
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1423 (weeks )
Biowin4 (Primary Survey Model) : 3.8356 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6653
Biowin6 (MITI Non-Linear Model): 0.7914
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5012
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): 72.7 Pa (0.545 mm Hg)
Log Koa (Koawin est ): 5.174
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.13E-008
Octanol/air (Koa) model: 3.66E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.49E-006
Mackay model : 3.3E-006
Octanol/air (Koa) model: 2.93E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 70.5233 E-12 cm3/molecule-sec
Half-Life = 0.152 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.820 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec
Half-Life = 0.057 Days (at 7E11 mol/cm3)
Half-Life = 1.375 Hrs
Fraction sorbed to airborne particulates (phi):
2.4E-006 (Junge-Pankow, Mackay avg)
2.93E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 11.25 L/kg (MCI method)
Log Koc: 1.051 (MCI method)
Koc : 19.91 L/kg (Kow method)
Log Koc: 1.299 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.605 (BCF = 4.031 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9141 days (HL = 0.1219 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.497 (BCF = 3.139)
Log BAF Arnot-Gobas method (upper trophic) = 0.497 (BAF = 3.139)
log Kow used: 1.42 (estimated)
Volatilization from Water:
Henry LC: 9.74E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 596.5 hours (24.86 days)
Half-Life from Model Lake : 6591 hours (274.6 days)
Removal In Wastewater Treatment:
Total removal: 2.01 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.86 percent
Total to Air: 0.06 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.135 0.998 1000
Water 39.5 360 1000
Soil 60.2 720 1000
Sediment 0.0911 3.24e+003 0
Persistence Time: 372 hr