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CAS Num: 042604-12-6
SMILES : O(COC(CCCCCCCCCC1)C1)C
CHEM : Cyclododecane, (methoxymethoxy)-
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) = 5.02
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 293.76 (Adapted Stein & Brown method)
Melting Pt (deg C): 13.89 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00491 (Modified Grain method)
VP (Pa, 25 deg C) : 0.654 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1.599
log Kow used: 5.02 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 242.94 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: 1.65E-003 atm-m3/mole (1.68E+002 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: 9.227E-004 atm-m3/mole (9.350E+001 Pa-m3/mole)
VP: 0.00491 mm Hg (source: MPBPVP)
WS: 1.6 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.02 (KowWin est)
Log Kaw used: -1.687 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.707
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0559
Biowin2 (Non-Linear Model) : 0.0008
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6771 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4988 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3149
Biowin6 (MITI Non-Linear Model): 0.2042
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0127
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): 0.655 Pa (0.00491 mm Hg)
Log Koa (Koawin est ): 6.707
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.58E-006
Octanol/air (Koa) model: 1.25E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000165
Mackay model : 0.000366
Octanol/air (Koa) model: 0.0001
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 37.6952 E-12 cm3/molecule-sec
Half-Life = 0.284 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.405 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000266 (Junge-Pankow, Mackay avg)
0.0001 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 980.6 L/kg (MCI method)
Log Koc: 2.991 (MCI method)
Koc : 3316 L/kg (Kow method)
Log Koc: 3.521 (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 = 2.980 (BCF = 955.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.7147 days (HL = 5.185 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.234 (BCF = 1714)
Log BAF Arnot-Gobas method (upper trophic) = 3.286 (BAF = 1934)
log Kow used: 5.02 (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: 79.74 percent
Total biodegradation: 0.65 percent
Total sludge adsorption: 75.65 percent
Total to Air: 3.45 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.626 6.81 1000
Water 12.4 900 1000
Soil 86.3 1.8e+003 1000
Sediment 0.671 8.1e+003 0
Persistence Time: 799 hr