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CAS Number: 559-74-0
SMILES : C12C3(C)CCC4(C)C5CCC(=O)C(C)C5(C)CCC4C3(C)CCC1(C)CCC(C)(C)C2
CHEM : FRIEDELIN
MOL FOR: C30 H50 O1
MOL WT : 426.73
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 8.77
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 446.95 (Adapted Stein & Brown method)
Melting Pt (deg C): 187.82 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.9E-009 (Modified Grain method)
VP (Pa, 25 deg C) : 5.19E-007 (Modified Grain method)
MP (exp database): 263 deg C
Subcooled liquid VP: 1.57E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.00021 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.823e-005
log Kow used: 8.77 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0017293 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.73E-003 atm-m3/mole (1.76E+002 Pa-m3/mole)
Group Method: 7.22E-005 atm-m3/mole (7.31E+000 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: 3.209E-005 atm-m3/mole (3.252E+000 Pa-m3/mole)
VP: 3.9E-009 mm Hg (source: MPBPVP)
WS: 6.82E-005 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 8.77 (KowWin est)
Log Kaw used: -1.150 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.920
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.5524
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 0.9609 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.2892 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2361
Biowin6 (MITI Non-Linear Model): 0.0130
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -3.3601
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): 0.000209 Pa (1.57E-006 mm Hg)
Log Koa (Koawin est ): 9.920
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0143
Octanol/air (Koa) model: 0.00204
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.341
Mackay model : 0.534
Octanol/air (Koa) model: 0.14
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 32.3807 E-12 cm3/molecule-sec
Half-Life = 0.330 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.964 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.438 (Junge-Pankow, Mackay avg)
0.14 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.652E+006 L/kg (MCI method)
Log Koc: 6.884 (MCI method)
Koc : 9.368E+005 L/kg (Kow method)
Log Koc: 5.972 (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 = 3.259 (BCF = 1816 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 2.6724 days (HL = 470.4 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.817 (BCF = 656.8)
Log BAF Arnot-Gobas method (upper trophic) = 6.410 (BAF = 2.572e+006)
log Kow used: 8.77 (estimated)
Volatilization from Water:
Henry LC: 7.22E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 18.86 hours
Half-Life from Model Lake : 379 hours (15.79 days)
Removal In Wastewater Treatment:
Total removal: 94.03 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 93.25 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 0.0303 7.93 1000
Water 1.83 4.32e+003 1000
Soil 54.8 8.64e+003 1000
Sediment 43.3 3.89e+004 0
Persistence Time: 9e+003 hr