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CAS Number: 476332-65-7
SMILES : CC1C(C2CCC3CC(OC3C2C1(C)C)(C)C)(C)C
CHEM :
MOL FOR: C18 H32 O1
MOL WT : 264.46
------------------------------ 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) = 5.52
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 293.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 78.02 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0016 (Modified Grain method)
VP (Pa, 25 deg C) : 0.213 (Modified Grain method)
Subcooled liquid VP: 0.0051 mm Hg (25 deg C, Mod-Grain method)
: 0.68 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.3807
log Kow used: 5.52 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.21385 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.66E-004 atm-m3/mole (8.77E+001 Pa-m3/mole)
Group Method: 9.30E-004 atm-m3/mole (9.42E+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: 1.462E-003 atm-m3/mole (1.482E+002 Pa-m3/mole)
VP: 0.0016 mm Hg (source: MPBPVP)
WS: 0.381 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.52 (KowWin est)
Log Kaw used: -1.451 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.971
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.2775
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9697 (months )
Biowin4 (Primary Survey Model) : 2.9961 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2540
Biowin6 (MITI Non-Linear Model): 0.0214
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.1437
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): 0.68 Pa (0.0051 mm Hg)
Log Koa (Koawin est ): 6.971
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.41E-006
Octanol/air (Koa) model: 2.3E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000159
Mackay model : 0.000353
Octanol/air (Koa) model: 0.000184
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 27.4560 E-12 cm3/molecule-sec
Half-Life = 0.390 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.675 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000256 (Junge-Pankow, Mackay avg)
0.000184 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.573E+004 L/kg (MCI method)
Log Koc: 4.197 (MCI method)
Koc : 7723 L/kg (Kow method)
Log Koc: 3.888 (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 = 3.308 (BCF = 2032 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.2774 days (HL = 18.94 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.709 (BCF = 5123)
Log BAF Arnot-Gobas method (upper trophic) = 4.349 (BAF = 2.233e+004)
log Kow used: 5.52 (estimated)
Volatilization from Water:
Henry LC: 0.000866 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.759 hours
Half-Life from Model Lake : 166.5 hours (6.936 days)
Removal In Wastewater Treatment:
Total removal: 89.04 percent
Total biodegradation: 0.72 percent
Total sludge adsorption: 86.31 percent
Total to Air: 2.01 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.405 9.35 1000
Water 6.29 1.44e+003 1000
Soil 85.9 2.88e+003 1000
Sediment 7.43 1.3e+004 0
Persistence Time: 1.55e+003 hr