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CAS Number: 514-62-5
SMILES : CC(C)c1c(cc2c(c1)CCC3C2(CCCC3(C)C)C)O
CHEM :
MOL FOR: C20 H30 O1
MOL WT : 286.46
------------------------------ 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) = 7.28
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 367.25 (Adapted Stein & Brown method)
Melting Pt (deg C): 133.13 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.04E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000138 (Modified Grain method)
Subcooled liquid VP: 1.26E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00168 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.03402
log Kow used: 7.28 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.11488 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.31E-006 atm-m3/mole (3.35E-001 Pa-m3/mole)
Group Method: 5.87E-007 atm-m3/mole (5.95E-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: 1.152E-005 atm-m3/mole (1.168E+000 Pa-m3/mole)
VP: 1.04E-006 mm Hg (source: MPBPVP)
WS: 0.034 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 7.28 (KowWin est)
Log Kaw used: -3.869 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.149
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4685
Biowin2 (Non-Linear Model) : 0.0800
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.0486 (months )
Biowin4 (Primary Survey Model) : 3.0302 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1038
Biowin6 (MITI Non-Linear Model): 0.0405
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.9841
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): 0.00168 Pa (1.26E-005 mm Hg)
Log Koa (Koawin est ): 11.149
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00179
Octanol/air (Koa) model: 0.0346
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0606
Mackay model : 0.125
Octanol/air (Koa) model: 0.735
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 120.9740 E-12 cm3/molecule-sec
Half-Life = 0.088 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.061 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0928 (Junge-Pankow, Mackay avg)
0.735 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.875E+005 L/kg (MCI method)
Log Koc: 5.588 (MCI method)
Koc : 1.314E+005 L/kg (Kow method)
Log Koc: 5.119 (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 = 3.987 (BCF = 9716 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6782 days (HL = 4.766 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.584 (BCF = 384.1)
Log BAF Arnot-Gobas method (upper trophic) = 3.745 (BAF = 5560)
log Kow used: 7.28 (estimated)
Volatilization from Water:
Henry LC: 5.87E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1690 hours (70.41 days)
Half-Life from Model Lake : 1.858E+004 hours (774 days)
Removal In Wastewater Treatment:
Total removal: 93.94 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.16 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 0.0297 2.12 1000
Water 4.29 1.44e+003 1000
Soil 43.1 2.88e+003 1000
Sediment 52.6 1.3e+004 0
Persistence Time: 3.27e+003 hr