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CAS Number: 154971-14-9
SMILES : CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C5CCC6C(C(=O)CC6(C5(CCC4C3(C)C)C)COC
7C(C(C(C(O7)CO)O)O)O)C(C)(CC=CC(C)(C)O)O)C)O)O)OC8C(C(C(C(O8)CO)O)O)O
)O)O
CHEM :
MOL FOR: C53 H88 O23
MOL WT : 1093.28
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Physical Property Inputs:
------------------------------ EPI SUMMARY (v3.20) --------------------------
Water Solubility (mg/L): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = -3.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1332.25 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.8E-045 (Modified Grain method)
VP (Pa, 25 deg C) : 3.74E-043 (Modified Grain method)
Subcooled liquid VP: 1.54E-041 mm Hg (25 deg C, Mod-Grain method)
: 2.05E-039 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 59.92
log Kow used: -3.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Vinyl/Allyl Alcohols
Ketone alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.56E-041 atm-m3/mole (1.58E-036 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: 2.401E-032 atm-m3/mole (2.433E-027 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 59.9 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -3.40 (KowWin est)
Log Kaw used: -39.195 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 35.795
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -1.7438
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.3382 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.8030 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5983
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.7190
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): 2.05E-039 Pa (1.54E-041 mm Hg)
Log Koa (Koawin est ): 35.795
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.46E+033
Octanol/air (Koa) model: 1.53E+023
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 245.5559 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 253.1559 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 0.523 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 0.507 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.568750 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.015 Days (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.007 Days (at 7E11 mol/cm3) [Trans-isomer]
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.509E+009 L/kg (MCI method)
Log Koc: 9.179 (MCI method)
Koc : 0.006067 L/kg (Kow method)
Log Koc: -2.217 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -3.9501 days (HL = 0.0001122 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.893)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.893)
log Kow used: -3.40 (estimated)
Volatilization from Water:
Henry LC: 1.56E-041 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.241E+038 hours (5.171E+036 days)
Half-Life from Model Lake : 1.354E+039 hours (5.641E+037 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.75 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 0.00425 1.02 1000
Water 0.692 4.32e+003 1000
Soil 39.5 8.64e+003 1000
Sediment 59.9 3.89e+004 0
Persistence Time: 1.09e+004 hr