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CAS Number: 53227-91-1
SMILES : CC12CCC(C(C1CCC3(C2CC=C4C3(CC(C5(C4CC(CC5O)(C)C)CO)O)C)C)(C)C)O
CHEM :
MOL FOR: C30 H50 O4
MOL WT : 474.73
------------------------------ 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) = 6.06
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 570.58 (Adapted Stein & Brown method)
Melting Pt (deg C): 245.57 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.49E-016 (Modified Grain method)
VP (Pa, 25 deg C) : 4.65E-014 (Modified Grain method)
Subcooled liquid VP: 8.61E-014 mm Hg (25 deg C, Mod-Grain method)
: 1.15E-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): 0.006986
log Kow used: 6.06 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 41.973 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.43E-009 atm-m3/mole (8.54E-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: 3.121E-014 atm-m3/mole (3.162E-009 Pa-m3/mole)
VP: 3.49E-016 mm Hg (source: MPBPVP)
WS: 0.00699 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.06 (KowWin est)
Log Kaw used: -6.463 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.523
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.0529
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.5172 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.7600 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6410
Biowin6 (MITI Non-Linear Model): 0.0448
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.9662
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): 1.15E-011 Pa (8.61E-014 mm Hg)
Log Koa (Koawin est ): 12.523
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.61E+005
Octanol/air (Koa) model: 0.818
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.985
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 144.6649 E-12 cm3/molecule-sec
Half-Life = 0.074 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.887 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 7.393750 E-17 cm3/molecule-sec
Half-Life = 0.155 Days (at 7E11 mol/cm3)
Half-Life = 3.720 Hrs
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.985 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.248E+006 L/kg (MCI method)
Log Koc: 6.096 (MCI method)
Koc : 2846 L/kg (Kow method)
Log Koc: 3.454 (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 = 3.663 (BCF = 4603 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.2650 days (HL = 18.41 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.687 (BCF = 4863)
Log BAF Arnot-Gobas method (upper trophic) = 4.763 (BAF = 5.792e+004)
log Kow used: 6.06 (estimated)
Volatilization from Water:
Henry LC: 8.43E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.513E+005 hours (6305 days)
Half-Life from Model Lake : 1.651E+006 hours (6.879E+004 days)
Removal In Wastewater Treatment:
Total removal: 92.39 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 91.62 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 0.00533 1.2 1000
Water 1.02 4.32e+003 1000
Soil 42.7 8.64e+003 1000
Sediment 56.2 3.89e+004 0
Persistence Time: 1.01e+004 hr