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CAS Number: 5986-36-7
SMILES : Cc1c2CCC(Cc2c(cc1)C)C(C)(C)O
CHEM :
MOL FOR: C15 H22 O1
MOL WT : 218.34
------------------------------ 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) = 4.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 313.90 (Adapted Stein & Brown method)
Melting Pt (deg C): 88.85 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.34E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00179 (Modified Grain method)
Subcooled liquid VP: 5.51E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00735 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7.791
log Kow used: 4.88 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 22.695 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.31E-007 atm-m3/mole (5.38E-002 Pa-m3/mole)
Group Method: 8.10E-008 atm-m3/mole (8.21E-003 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: 4.941E-007 atm-m3/mole (5.007E-002 Pa-m3/mole)
VP: 1.34E-005 mm Hg (source: MPBPVP)
WS: 7.79 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.88 (KowWin est)
Log Kaw used: -4.663 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.543
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6783
Biowin2 (Non-Linear Model) : 0.6209
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.2051 (months )
Biowin4 (Primary Survey Model) : 3.1052 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1511
Biowin6 (MITI Non-Linear Model): 0.0674
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9158
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): 0.00735 Pa (5.51E-005 mm Hg)
Log Koa (Koawin est ): 9.543
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000408
Octanol/air (Koa) model: 0.000857
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0145
Mackay model : 0.0316
Octanol/air (Koa) model: 0.0642
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 35.1997 E-12 cm3/molecule-sec
Half-Life = 0.304 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.646 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0231 (Junge-Pankow, Mackay avg)
0.0642 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1367 L/kg (MCI method)
Log Koc: 3.136 (MCI method)
Koc : 1633 L/kg (Kow method)
Log Koc: 3.213 (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 = 2.884 (BCF = 765.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1697 days (HL = 1.478 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.754 (BCF = 567.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.757 (BAF = 572)
log Kow used: 4.88 (estimated)
Volatilization from Water:
Henry LC: 8.1E-008 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.068E+004 hours (445.1 days)
Half-Life from Model Lake : 1.167E+005 hours (4861 days)
Removal In Wastewater Treatment:
Total removal: 73.54 percent
Total biodegradation: 0.65 percent
Total sludge adsorption: 72.89 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.13 7.29 1000
Water 12.6 1.44e+003 1000
Soil 86.1 2.88e+003 1000
Sediment 1.15 1.3e+004 0
Persistence Time: 1.88e+003 hr