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CAS Number: 111150-27-7
SMILES : CC12CCC(C(C1CCC3(C2C=CC4=C5CC6(CC(C5(CCC43C)C)OC6(=O))C)C)(C)CO)O
CHEM :
MOL FOR: C30 H44 O4
MOL WT : 468.68
------------------------------ 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) = 6.73
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 571.61 (Adapted Stein & Brown method)
Melting Pt (deg C): 246.05 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.2E-015 (Modified Grain method)
VP (Pa, 25 deg C) : 1.61E-013 (Modified Grain method)
Subcooled liquid VP: 3.01E-013 mm Hg (25 deg C, Mod-Grain method)
: 4.02E-011 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.002026
log Kow used: 6.73 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.0035513 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.18E-009 atm-m3/mole (3.22E-004 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 3.653E-013 atm-m3/mole (3.701E-008 Pa-m3/mole)
VP: 1.2E-015 mm Hg (source: MPBPVP)
WS: 0.00203 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.73 (KowWin est)
Log Kaw used: -6.886 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.616
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.0875
Biowin2 (Non-Linear Model) : 0.0005
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.3509 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7388 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6614
Biowin6 (MITI Non-Linear Model): 0.1017
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.1327
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): 4.01E-011 Pa (3.01E-013 mm Hg)
Log Koa (Koawin est ): 13.616
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.48E+004
Octanol/air (Koa) model: 10.1
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.999
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 295.6592 E-12 cm3/molecule-sec
Half-Life = 0.036 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 26.047 Min
Ozone Reaction:
OVERALL Ozone Rate Constant = 34.222500 E-17 cm3/molecule-sec
Half-Life = 0.033 Days (at 7E11 mol/cm3)
Half-Life = 48.221 Min
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.999 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 7.857E+004 L/kg (MCI method)
Log Koc: 4.895 (MCI method)
Koc : 5744 L/kg (Kow method)
Log Koc: 3.759 (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 = 4.108 (BCF = 1.282e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.3266 days (HL = 21.21 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.521 (BCF = 3320)
Log BAF Arnot-Gobas method (upper trophic) = 5.285 (BAF = 1.929e+005)
log Kow used: 6.73 (estimated)
Volatilization from Water:
Henry LC: 3.18E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.986E+005 hours (1.661E+004 days)
Half-Life from Model Lake : 4.348E+006 hours (1.812E+005 days)
Removal In Wastewater Treatment:
Total removal: 93.68 percent
Total biodegradation: 0.78 percent
Total sludge adsorption: 92.90 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 0.0032 0.417 1000
Water 3.8 4.32e+003 1000
Soil 68.6 8.64e+003 1000
Sediment 27.6 3.89e+004 0
Persistence Time: 6.14e+003 hr