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CAS Number: 1724-39-6
SMILES : OC(CCCCCCCCCC1)C1
CHEM : Cyclododecanol
MOL FOR: C12 H24 O1
MOL WT : 184.32
------------------------------ 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) = 4.58
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 283.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 25.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000125 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0167 (Modified Grain method)
MP (exp database): 76-79 deg C
Subcooled liquid VP: 0.000382 mm Hg (25 deg C, Mod-Grain method)
: 0.0509 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 20.66
log Kow used: 4.58 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 887.83 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.68E-005 atm-m3/mole (2.72E+000 Pa-m3/mole)
Group Method: 2.94E-005 atm-m3/mole (2.98E+000 Pa-m3/mole)
Exper Database: 2.94E-06 atm-m3/mole (2.98E-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: 1.467E-006 atm-m3/mole (1.487E-001 Pa-m3/mole)
VP: 0.000125 mm Hg (source: MPBPVP)
WS: 20.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.58 (KowWin est)
Log Kaw used: -3.920 (exp database)
Log Koa (KOAWIN v1.10 estimate): 8.500
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8185
Biowin2 (Non-Linear Model) : 0.8189
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9518 (weeks )
Biowin4 (Primary Survey Model) : 3.7113 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5544
Biowin6 (MITI Non-Linear Model): 0.6639
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3119
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): 0.0509 Pa (0.000382 mm Hg)
Log Koa (Koawin est ): 8.500
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.89E-005
Octanol/air (Koa) model: 7.76E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00212
Mackay model : 0.00469
Octanol/air (Koa) model: 0.00617
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.9561 E-12 cm3/molecule-sec
Half-Life = 0.412 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.945 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00341 (Junge-Pankow, Mackay avg)
0.00617 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 412.1 L/kg (MCI method)
Log Koc: 2.615 (MCI method)
Koc : 1114 L/kg (Kow method)
Log Koc: 3.047 (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 = 2.691 (BCF = 491.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.4089 days (HL = 2.564 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.922 (BCF = 835.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.928 (BAF = 846.3)
log Kow used: 4.58 (estimated)
Volatilization from Water:
Henry LC: 2.94E-006 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 271.8 hours (11.32 days)
Half-Life from Model Lake : 3078 hours (128.3 days)
Removal In Wastewater Treatment:
Total removal: 60.20 percent
Total biodegradation: 0.55 percent
Total sludge adsorption: 59.59 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 0.897 9.89 1000
Water 25.2 360 1000
Soil 73.5 720 1000
Sediment 0.422 3.24e+003 0
Persistence Time: 462 hr