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CAS Number: 502-41-0
SMILES : OC1CCCCCC1
CHEM : Cycloheptanol
MOL FOR: C7 H14 O1
MOL WT : 114.19
------------------------------ 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) = 2.13
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 184.75 (Adapted Stein & Brown method)
Melting Pt (deg C): -22.81 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.18 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 24.1 (Mean VP of Antoine & Grain methods)
MP (exp database): 2 deg C
BP (exp database): 185 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5184
log Kow used: 2.13 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 24806 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.50E-006 atm-m3/mole (6.59E-001 Pa-m3/mole)
Group Method: 5.23E-006 atm-m3/mole (5.30E-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: 5.217E-006 atm-m3/mole (5.286E-001 Pa-m3/mole)
VP: 0.18 mm Hg (source: MPBPVP)
WS: 5.18E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.13 (KowWin est)
Log Kaw used: -3.576 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.706
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8519
Biowin2 (Non-Linear Model) : 0.9245
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1068 (weeks )
Biowin4 (Primary Survey Model) : 3.8124 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6644
Biowin6 (MITI Non-Linear Model): 0.8210
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2882
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): 21.5 Pa (0.161 mm Hg)
Log Koa (Koawin est ): 5.706
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.4E-007
Octanol/air (Koa) model: 1.25E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 5.05E-006
Mackay model : 1.12E-005
Octanol/air (Koa) model: 9.98E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 18.8909 E-12 cm3/molecule-sec
Half-Life = 0.566 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 6.794 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
8.11E-006 (Junge-Pankow, Mackay avg)
9.98E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 20.5 L/kg (MCI method)
Log Koc: 1.312 (MCI method)
Koc : 49.18 L/kg (Kow method)
Log Koc: 1.692 (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 = 1.071 (BCF = 11.78 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6472 days (HL = 0.2253 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.090 (BCF = 12.3)
Log BAF Arnot-Gobas method (upper trophic) = 1.090 (BAF = 12.3)
log Kow used: 2.13 (estimated)
Volatilization from Water:
Henry LC: 5.23E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 120.7 hours (5.03 days)
Half-Life from Model Lake : 1407 hours (58.6 days)
Removal In Wastewater Treatment:
Total removal: 2.67 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.28 percent
Total to Air: 0.29 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.49 13.6 1000
Water 35.6 360 1000
Soil 62.9 720 1000
Sediment 0.0956 3.24e+003 0
Persistence Time: 391 hr