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CAS Number: 53625-18-6
SMILES : CC12CCCC3C1C(CCC2)(OC3(C)C)C
CHEM :
MOL FOR: C15 H26 O1
MOL WT : 222.37
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 5.29
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 258.77 (Adapted Stein & Brown method)
Melting Pt (deg C): 57.75 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0139 (Modified Grain method)
VP (Pa, 25 deg C) : 1.86 (Modified Grain method)
Subcooled liquid VP: 0.0281 mm Hg (25 deg C, Mod-Grain method)
: 3.74 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.012
log Kow used: 5.29 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 6.4819 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.70E-004 atm-m3/mole (3.75E+001 Pa-m3/mole)
Group Method: 1.23E-004 atm-m3/mole (1.24E+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: 4.019E-003 atm-m3/mole (4.072E+002 Pa-m3/mole)
VP: 0.0139 mm Hg (source: MPBPVP)
WS: 1.01 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.29 (KowWin est)
Log Kaw used: -1.820 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.110
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2575
Biowin2 (Non-Linear Model) : 0.0002
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0627 (months )
Biowin4 (Primary Survey Model) : 3.0568 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3998
Biowin6 (MITI Non-Linear Model): 0.1728
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3833
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): 3.75 Pa (0.0281 mm Hg)
Log Koa (Koawin est ): 7.110
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 8.01E-007
Octanol/air (Koa) model: 3.16E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.89E-005
Mackay model : 6.41E-005
Octanol/air (Koa) model: 0.000253
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 25.8303 E-12 cm3/molecule-sec
Half-Life = 0.414 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.969 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.65E-005 (Junge-Pankow, Mackay avg)
0.000253 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3741 L/kg (MCI method)
Log Koc: 3.573 (MCI method)
Koc : 5762 L/kg (Kow method)
Log Koc: 3.761 (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 = 3.158 (BCF = 1440 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.8313 days (HL = 6.782 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.356 (BCF = 2269)
Log BAF Arnot-Gobas method (upper trophic) = 3.497 (BAF = 3139)
log Kow used: 5.29 (estimated)
Volatilization from Water:
Henry LC: 0.00037 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.881 hours
Half-Life from Model Lake : 167.4 hours (6.974 days)
Removal In Wastewater Treatment:
Total removal: 85.47 percent
Total biodegradation: 0.71 percent
Total sludge adsorption: 83.21 percent
Total to Air: 1.56 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.458 9.94 1000
Water 7.93 1.44e+003 1000
Soil 89.5 2.88e+003 1000
Sediment 2.14 1.3e+004 0
Persistence Time: 1.43e+003 hr