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CAS Num: 000950-33-4
SMILES : O(C(OC)(CCCCCCCCCC1)C1)C
CHEM : Cyclododecane, 1,1-dimethoxy-
MOL FOR: C14 H28 O2
MOL WT : 228.38
------------------------------ EPI SUMMARY (v4.00) --------------------------
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) = 5.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 285.68 (Adapted Stein & Brown method)
Melting Pt (deg C): 41.07 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00527 (Modified Grain method)
VP (Pa, 25 deg C) : 0.702 (Modified Grain method)
Subcooled liquid VP: 0.00737 mm Hg (25 deg C, Mod-Grain method)
: 0.982 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.4307
log Kow used: 5.69 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 119.71 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.03E-004 atm-m3/mole (5.10E+001 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.677E-003 atm-m3/mole (3.726E+002 Pa-m3/mole)
VP: 0.00527 mm Hg (source: MPBPVP)
WS: 0.431 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.69 (KowWin est)
Log Kaw used: -1.687 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.377
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2398
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4650 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3453 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3211
Biowin6 (MITI Non-Linear Model): 0.2241
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.4919
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): 0.983 Pa (0.00737 mm Hg)
Log Koa (Koawin est ): 7.377
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3.05E-006
Octanol/air (Koa) model: 5.85E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00011
Mackay model : 0.000244
Octanol/air (Koa) model: 0.000468
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 22.4184 E-12 cm3/molecule-sec
Half-Life = 0.477 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.725 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000177 (Junge-Pankow, Mackay avg)
0.000468 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 866.1 L/kg (MCI method)
Log Koc: 2.938 (MCI method)
Koc : 7784 L/kg (Kow method)
Log Koc: 3.891 (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 v3.00):
Log BCF from regression-based method = 3.420 (BCF = 2632 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8296 days (HL = 6.755 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.360 (BCF = 2289)
Log BAF Arnot-Gobas method (upper trophic) = 3.648 (BAF = 4447)
log Kow used: 5.69 (estimated)
Volatilization from Water:
Henry LC: 0.000503 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.301 hours
Half-Life from Model Lake : 162.7 hours (6.78 days)
Removal In Wastewater Treatment:
Total removal: 90.45 percent
Total biodegradation: 0.75 percent
Total sludge adsorption: 88.83 percent
Total to Air: 0.87 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.02 11.5 1000
Water 12.8 900 1000
Soil 85.6 1.8e+003 1000
Sediment 0.599 8.1e+003 0
Persistence Time: 785 hr