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CAS Number:
SMILES : CC(C)c1c(cc2c(c1)CCC3C2(CC(CC3(C)C)O)C)O
CHEM :
MOL FOR: C20 H30 O2
MOL WT : 302.46
------------------------------ 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) = 5.74
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 403.59 (Adapted Stein & Brown method)
Melting Pt (deg C): 161.43 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.78E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 7.7E-007 (Modified Grain method)
Subcooled liquid VP: 1.45E-007 mm Hg (25 deg C, Mod-Grain method)
: 1.94E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.83
log Kow used: 5.74 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7.392 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.21E-010 atm-m3/mole (1.22E-005 Pa-m3/mole)
Group Method: 1.12E-011 atm-m3/mole (1.13E-006 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: 1.257E-009 atm-m3/mole (1.274E-004 Pa-m3/mole)
VP: 5.78E-009 mm Hg (source: MPBPVP)
WS: 1.83 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.74 (KowWin est)
Log Kaw used: -8.306 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.046
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6196
Biowin2 (Non-Linear Model) : 0.1748
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.1732 (months )
Biowin4 (Primary Survey Model) : 3.1366 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2100
Biowin6 (MITI Non-Linear Model): 0.0479
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.6919
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): 1.93E-005 Pa (1.45E-007 mm Hg)
Log Koa (Koawin est ): 14.046
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.155
Octanol/air (Koa) model: 27.3
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.849
Mackay model : 0.925
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 129.9736 E-12 cm3/molecule-sec
Half-Life = 0.082 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.988 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.887 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.99E+004 L/kg (MCI method)
Log Koc: 4.476 (MCI method)
Koc : 7169 L/kg (Kow method)
Log Koc: 3.855 (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 = 3.454 (BCF = 2847 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0191 days (HL = 1.045 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.594 (BCF = 392.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.607 (BAF = 404.9)
log Kow used: 5.74 (estimated)
Volatilization from Water:
Henry LC: 1.12E-011 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 9.091E+007 hours (3.788E+006 days)
Half-Life from Model Lake : 9.918E+008 hours (4.132E+007 days)
Removal In Wastewater Treatment:
Total removal: 90.65 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 89.89 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 0.000361 1.97 1000
Water 6.72 1.44e+003 1000
Soil 78.5 2.88e+003 1000
Sediment 14.8 1.3e+004 0
Persistence Time: 3.33e+003 hr