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CAS Number: 17305-15-6
SMILES : CC1C2C(CC3C2(CCC4C3CC(C5C4(CCC(C5)O)C)O)C)OC16CCC(CO6)(C)O
CHEM :
MOL FOR: C27 H44 O5
MOL WT : 448.65
------------------------------ 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) = 3.79
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 530.06 (Adapted Stein & Brown method)
Melting Pt (deg C): 226.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.34E-014 (Modified Grain method)
VP (Pa, 25 deg C) : 1.79E-012 (Modified Grain method)
Subcooled liquid VP: 1.96E-012 mm Hg (25 deg C, Mod-Grain method)
: 2.61E-010 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.8793
log Kow used: 3.79 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 291.09 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.05E-012 atm-m3/mole (2.08E-007 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: 8.996E-015 atm-m3/mole (9.115E-010 Pa-m3/mole)
VP: 1.34E-014 mm Hg (source: MPBPVP)
WS: 0.879 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.79 (KowWin est)
Log Kaw used: -10.077 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 13.867
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.5790
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.6618 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.8261 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2840
Biowin6 (MITI Non-Linear Model): 0.0031
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.9132
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): 2.61E-010 Pa (1.96E-012 mm Hg)
Log Koa (Koawin est ): 13.867
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.15E+004
Octanol/air (Koa) model: 18.1
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 = 88.7008 E-12 cm3/molecule-sec
Half-Life = 0.121 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.447 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
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 : 1.086E+004 L/kg (MCI method)
Log Koc: 4.036 (MCI method)
Koc : 104.1 L/kg (Kow method)
Log Koc: 2.017 (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 = 2.168 (BCF = 147.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.3288 days (HL = 21.32 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.781 (BCF = 604.5)
Log BAF Arnot-Gobas method (upper trophic) = 2.813 (BAF = 650.5)
log Kow used: 3.79 (estimated)
Volatilization from Water:
Henry LC: 2.05E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.049E+008 hours (2.521E+007 days)
Half-Life from Model Lake : 6.599E+009 hours (2.75E+008 days)
Removal In Wastewater Treatment:
Total removal: 21.47 percent
Total biodegradation: 0.25 percent
Total sludge adsorption: 21.22 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 0.023 2.89 1000
Water 5.48 4.32e+003 1000
Soil 87.6 8.64e+003 1000
Sediment 6.93 3.89e+004 0
Persistence Time: 5.16e+003 hr