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CAS Number: 154971-11-6
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)O)O)O
CHEM :
MOL FOR: C47 H78 O18
MOL WT : 931.13
------------------------------ 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) = -1.88
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 1121.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.1E-037 (Modified Grain method)
VP (Pa, 25 deg C) : 4.13E-035 (Modified Grain method)
Subcooled liquid VP: 1.59E-033 mm Hg (25 deg C, Mod-Grain method)
: 2.12E-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): 38.74
log Kow used: -1.88 (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 : 1.70E-033 atm-m3/mole (1.72E-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: 3.163E-032 atm-m3/mole (3.204E-027 Pa-m3/mole)
VP: 1E-030 mm Hg (source: MPBPVP)
WS: 38.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -1.88 (KowWin est)
Log Kaw used: -31.158 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 29.278
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -1.4481
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.2340 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.6681 (weeks-months)
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4827
Biowin6 (MITI Non-Linear Model): 0.0000
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.8260
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): 2.12E-031 Pa (1.59E-033 mm Hg)
Log Koa (Koawin est ): 29.278
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.42E+025
Octanol/air (Koa) model: 4.66E+016
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 = 286.4886 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 294.0887 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 26.881 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 26.186 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 : 2.092E+007 L/kg (MCI method)
Log Koc: 7.321 (MCI method)
Koc : 0.0518 L/kg (Kow method)
Log Koc: -1.286 (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) = -2.9690 days (HL = 0.001074 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8933)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8933)
log Kow used: -1.88 (estimated)
Volatilization from Water:
Henry LC: 1.7E-033 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.051E+030 hours (4.379E+028 days)
Half-Life from Model Lake : 1.146E+031 hours (4.777E+029 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 0.00371 0.88 1000
Water 0.713 4.32e+003 1000
Soil 39.5 8.64e+003 1000
Sediment 59.8 3.89e+004 0
Persistence Time: 1.09e+004 hr