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CAS Number: 143785-42-6
SMILES : Cc1cc2c(cc1)C3(C)CCC2C(C)(C)O3
CHEM :
MOL FOR: C15 H20 O1
MOL WT : 216.33
------------------------------ 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) = 4.46
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 285.24 (Adapted Stein & Brown method)
Melting Pt (deg C): 75.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00142 (Modified Grain method)
VP (Pa, 25 deg C) : 0.189 (Modified Grain method)
Subcooled liquid VP: 0.00426 mm Hg (25 deg C, Mod-Grain method)
: 0.568 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 5.565
log Kow used: 4.46 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.9948 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.55E-006 atm-m3/mole (8.67E-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: 7.263E-005 atm-m3/mole (7.359E+000 Pa-m3/mole)
VP: 0.00142 mm Hg (source: MPBPVP)
WS: 5.57 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.46 (KowWin est)
Log Kaw used: -3.456 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.916
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0387
Biowin2 (Non-Linear Model) : 0.0031
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1385 (months )
Biowin4 (Primary Survey Model) : 3.0820 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3023
Biowin6 (MITI Non-Linear Model): 0.1726
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.3078
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): 0.568 Pa (0.00426 mm Hg)
Log Koa (Koawin est ): 7.916
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.28E-006
Octanol/air (Koa) model: 2.02E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000191
Mackay model : 0.000422
Octanol/air (Koa) model: 0.00162
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 29.8373 E-12 cm3/molecule-sec
Half-Life = 0.358 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.302 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000307 (Junge-Pankow, Mackay avg)
0.00162 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3962 L/kg (MCI method)
Log Koc: 3.598 (MCI method)
Koc : 2002 L/kg (Kow method)
Log Koc: 3.301 (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 = 2.611 (BCF = 408.5 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2623 days (HL = 1.83 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.785 (BCF = 608.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.787 (BAF = 611.9)
log Kow used: 4.46 (estimated)
Volatilization from Water:
Henry LC: 8.55E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 102.2 hours (4.259 days)
Half-Life from Model Lake : 1238 hours (51.6 days)
Removal In Wastewater Treatment:
Total removal: 54.04 percent
Total biodegradation: 0.50 percent
Total sludge adsorption: 53.33 percent
Total to Air: 0.21 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.234 8.6 1000
Water 13 1.44e+003 1000
Soil 83.1 2.88e+003 1000
Sediment 3.74 1.3e+004 0
Persistence Time: 1.65e+003 hr