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CAS Number: 154971-12-7
SMILES : CC1(C2CCC3(C(C2(CCC1OC4C(C(C(CO4)O)O)O)C)CCC5C3(CC(=O)C5C(C)(CC=CC(C)
(C)O)O)COC6C(C(C(C(O6)COC7C(C(C(CO7)O)O)O)O)O)O)C)C
CHEM :
MOL FOR: C46 H76 O18
MOL WT : 917.11
------------------------------ EPI SUMMARY (v4.11) --------------------------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Water Solubility (mg/L): ------
Physical Property Inputs:
Vapor Pressure (mm Hg) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.68 estimate) = -0.41
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1109.27 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.73E-037 (Modified Grain method)
VP (Pa, 25 deg C) : 1.16E-034 (Modified Grain method)
Subcooled liquid VP: 4.47E-033 mm Hg (25 deg C, Mod-Grain method)
: 5.96E-031 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2.724
log Kow used: -0.41 (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 : 1.28E-033 atm-m3/mole (1.30E-028 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: 4.430E-031 atm-m3/mole (4.489E-026 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 2.72 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.41 (KowWin est)
Log Kaw used: -31.281 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 30.871
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -1.4414
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.2650 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.6883 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5313
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.9059
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): 5.96E-031 Pa (4.47E-033 mm Hg)
Log Koa (Koawin est ): 30.871
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.03E+024
Octanol/air (Koa) model: 1.82E+018
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 = 274.1292 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 281.7292 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 28.093 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 27.335 Min (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 : 1.221E+007 L/kg (MCI method)
Log Koc: 7.087 (MCI method)
Koc : 0.3368 L/kg (Kow method)
Log Koc: -0.473 (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) = -2.6452 days (HL = 0.002264 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.046 (BCF = 0.9005)
Log BAF Arnot-Gobas method (upper trophic) = -0.046 (BAF = 0.9005)
log Kow used: -0.41 (estimated)
Volatilization from Water:
Henry LC: 1.28E-033 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.385E+030 hours (5.772E+028 days)
Half-Life from Model Lake : 1.511E+031 hours (6.296E+029 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 0.00386 0.919 1000
Water 0.726 4.32e+003 1000
Soil 39.7 8.64e+003 1000
Sediment 59.5 3.89e+004 0
Persistence Time: 1.08e+004 hr