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CAS Number: 931-17-9
SMILES : OC(CCC1)C(O)C1
CHEM : 1,2-CYCLOHEXANEDIOL
MOL FOR: C6 H12 O2
MOL WT : 116.16
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 0.51
Log Kow (Exper. database match) = 0.08
Exper. Ref: HANSCH,C ET AL. (1995)
Log Kow (Exper. database match) = 0.23
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 224.88 (Adapted Stein & Brown method)
Melting Pt (deg C): 13.32 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0018 (Modified Grain method)
VP (Pa, 25 deg C) : 0.241 (Modified Grain method)
MP (exp database): 100 deg C
BP (exp database): 120 @ 15 mm Hg deg C
Subcooled liquid VP: 0.00969 mm Hg (25 deg C, Mod-Grain method)
: 1.29 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.592e+004
log Kow used: 0.23 (expkow database)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.79E-007 atm-m3/mole (1.81E-002 Pa-m3/mole)
Group Method: 7.05E-011 atm-m3/mole (7.15E-006 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: 4.173E-009 atm-m3/mole (4.229E-004 Pa-m3/mole)
VP: 0.0018 mm Hg (source: MPBPVP)
WS: 6.59E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.23 (exp database)
Log Kaw used: -5.136 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.366
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0097
Biowin2 (Non-Linear Model) : 0.9733
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2624 (days-weeks )
Biowin4 (Primary Survey Model) : 3.9390 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7926
Biowin6 (MITI Non-Linear Model): 0.8662
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7005
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): 1.29 Pa (0.00969 mm Hg)
Log Koa (Koawin est ): 5.366
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.32E-006
Octanol/air (Koa) model: 5.7E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 8.39E-005
Mackay model : 0.000186
Octanol/air (Koa) model: 4.56E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 26.4774 E-12 cm3/molecule-sec
Half-Life = 0.404 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.848 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000135 (Junge-Pankow, Mackay avg)
4.56E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1 L/kg (MCI method)
Log Koc: 0.000 (MCI method)
Koc : 1.696 L/kg (Kow method)
Log Koc: 0.229 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.4772 days (HL = 0.03333 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.002 (BCF = 0.9961)
Log BAF Arnot-Gobas method (upper trophic) = -0.002 (BAF = 0.9961)
log Kow used: 0.23 (expkow database)
Volatilization from Water:
Henry LC: 1.79E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3526 hours (146.9 days)
Half-Life from Model Lake : 3.856E+004 hours (1607 days)
Removal In Wastewater Treatment:
Total removal: 1.86 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 percent
Total to Air: 0.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.41 9.7 1000
Water 40.7 208 1000
Soil 57.8 416 1000
Sediment 0.072 1.87e+003 0
Persistence Time: 258 hr