SMILES : O(COC(CCCCCCCCCC1)C1)CC
CHEM : Cyclododecane, (ethoxymethoxy)-
CAS NUM: 058567-11-6
MOL FOR: C15 H30 O2
MOL WT : 242.41
------------------------------ EPI SUMMARY (v3.20) --------------------------
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) = 5.51
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
Boiling Pt (deg C): 308.37 (Adapted Stein & Brown method)
Melting Pt (deg C): 24.71 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00234 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.5108
log Kow used: 5.51 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 74.879 mg/L
ECOSAR Class Program (ECOSAR v0.99h):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
Bond Method : 6.68E-004 atm-m3/mole
Group Method: 2.23E-003 atm-m3/mole
Henrys LC [VP/WSol estimate using EPI values]: 1.461E-003 atm-m3/mole
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.51 (KowWin est)
Log Kaw used: -1.564 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.074
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0626
Biowin2 (Non-Linear Model) : 0.0007
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6461 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4785 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3226
Biowin6 (MITI Non-Linear Model): 0.2082
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9867
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.312 Pa (0.00234 mm Hg)
Log Koa (Koawin est ): 7.074
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.62E-006
Octanol/air (Koa) model: 2.91E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000347
Mackay model : 0.000769
Octanol/air (Koa) model: 0.000233
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 43.0390 E-12 cm3/molecule-sec
Half-Life = 0.249 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.982 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi): 0.000558 (Junge,Mackay)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (PCKOCWIN v1.66):
Koc : 378.6
Log Koc: 2.578
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
Log BCF from regression-based method = 3.545 (BCF = 3504)
log Kow used: 5.51 (estimated)
Volatilization from Water:
Henry LC: 0.000668 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.596 hours
Half-Life from Model Lake : 162.8 hours (6.782 days)
Removal In Wastewater Treatment:
Total removal: 88.82 percent
Total biodegradation: 0.73 percent
Total sludge adsorption: 86.46 percent
Total to Air: 1.64 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.243 5.96 1000
Water 5.62 900 1000
Soil 57.6 1.8e+003 1000
Sediment 36.6 8.1e+003 0
Persistence Time: 1.5e+003 hr