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CAS Number: 86505-83-1
SMILES : CC1CC2CCCCCCCCCCC2O1
CHEM : 2-methyl-2,3,3a,4,5,6,7,8,9,10,11,12,13,13a-tetradecahydrocyclododeca
[b]furan
MOL FOR: C15 H28 O1
MOL WT : 224.39
------------------------------ EPI SUMMARY (v4.00) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.66
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 294.85 (Adapted Stein & Brown method)
Melting Pt (deg C): 23.76 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00465 (Modified Grain method)
VP (Pa, 25 deg C) : 0.619 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 0.4748
log Kow used: 5.66 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 21.32 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.39E-004 atm-m3/mole (8.50E+001 Pa-m3/mole)
Group Method: 1.77E-003 atm-m3/mole (1.80E+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: 2.892E-003 atm-m3/mole (2.930E+002 Pa-m3/mole)
VP: 0.00465 mm Hg (source: MPBPVP)
WS: 0.475 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.66 (KowWin est)
Log Kaw used: -1.465 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.125
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2934
Biowin2 (Non-Linear Model) : 0.0264
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6946 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5143 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3008
Biowin6 (MITI Non-Linear Model): 0.1387
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.7025
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): 0.62 Pa (0.00465 mm Hg)
Log Koa (Koawin est ): 7.125
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.84E-006
Octanol/air (Koa) model: 3.27E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000175
Mackay model : 0.000387
Octanol/air (Koa) model: 0.000262
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 38.2866 E-12 cm3/molecule-sec
Half-Life = 0.279 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.352 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000281 (Junge-Pankow, Mackay avg)
0.000262 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 6694 L/kg (MCI method)
Log Koc: 3.826 (MCI method)
Koc : 9230 L/kg (Kow method)
Log Koc: 3.965 (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 = 3.404 (BCF = 2535 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.5944 days (HL = 39.3 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.917 (BCF = 8254)
Log BAF Arnot-Gobas method (upper trophic) = 5.025 (BAF = 1.059e+005)
log Kow used: 5.66 (estimated)
Volatilization from Water:
Henry LC: 0.000839 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.574 hours
Half-Life from Model Lake : 153.7 hours (6.403 days)
Removal In Wastewater Treatment:
Total removal: 90.32 percent
Total biodegradation: 0.74 percent
Total sludge adsorption: 88.14 percent
Total to Air: 1.45 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.485 6.71 1000
Water 9.61 900 1000
Soil 86.3 1.8e+003 1000
Sediment 3.64 8.1e+003 0
Persistence Time: 947 hr