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CAS Number: 5354-44-9
SMILES : CC12CCCC(C1CCC34C2CCC(C3)C(C4)(C)O)(C)C
CHEM :
MOL FOR: C20 H34 O1
MOL WT : 290.49
------------------------------ 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) = 6.22
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 346.27 (Adapted Stein & Brown method)
Melting Pt (deg C): 127.24 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.36E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 8.48E-005 (Modified Grain method)
Subcooled liquid VP: 6.67E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000889 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.2219
log Kow used: 6.22 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.14323 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.22E-005 atm-m3/mole (2.25E+000 Pa-m3/mole)
Group Method: 1.38E-006 atm-m3/mole (1.39E-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: 1.096E-006 atm-m3/mole (1.110E-001 Pa-m3/mole)
VP: 6.36E-007 mm Hg (source: MPBPVP)
WS: 0.222 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.22 (KowWin est)
Log Kaw used: -3.042 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.262
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.1265
Biowin2 (Non-Linear Model) : 0.0003
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7087 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.8149 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3349
Biowin6 (MITI Non-Linear Model): 0.0797
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.7809
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): 0.000889 Pa (6.67E-006 mm Hg)
Log Koa (Koawin est ): 9.262
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00337
Octanol/air (Koa) model: 0.000449
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.109
Mackay model : 0.213
Octanol/air (Koa) model: 0.0347
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 29.1064 E-12 cm3/molecule-sec
Half-Life = 0.367 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.410 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.161 (Junge-Pankow, Mackay avg)
0.0347 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2.174E+004 L/kg (MCI method)
Log Koc: 4.337 (MCI method)
Koc : 8998 L/kg (Kow method)
Log Koc: 3.954 (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 = 3.768 (BCF = 5863 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.1819 days (HL = 15.2 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.592 (BCF = 3907)
Log BAF Arnot-Gobas method (upper trophic) = 4.696 (BAF = 4.969e+004)
log Kow used: 6.22 (estimated)
Volatilization from Water:
Henry LC: 1.38E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 724.8 hours (30.2 days)
Half-Life from Model Lake : 8050 hours (335.4 days)
Removal In Wastewater Treatment:
Total removal: 92.90 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.12 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 0.068 8.82 1000
Water 5.11 4.32e+003 1000
Soil 82.5 8.64e+003 1000
Sediment 12.3 3.89e+004 0
Persistence Time: 5.25e+003 hr