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CAS Number: 27013-91-8
SMILES : CC1C(C(C(C(O1)OC2C(C(COC2OC3CCC4(C(C3(C)CO)CCC5(C4CC=C6C5(CCC7(C6CC(C
C7)(C)C)C(=O)O)C)C)C)O)O)O)O)O
CHEM :
MOL FOR: C41 H66 O12
MOL WT : 750.98
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 4.43
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 895.56 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.66E-029 (Modified Grain method)
VP (Pa, 25 deg C) : 8.88E-027 (Modified Grain method)
Subcooled liquid VP: 3.41E-025 mm Hg (25 deg C, Mod-Grain method)
: 4.55E-023 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.006577
log Kow used: 4.43 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.3198e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics-acid
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.06E-024 atm-m3/mole (1.07E-019 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: 1.001E-026 atm-m3/mole (1.014E-021 Pa-m3/mole)
VP: 6.66E-029 mm Hg (source: MPBPVP)
WS: 0.00658 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.43 (KowWin est)
Log Kaw used: -22.363 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 26.793
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -1.0779
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.5566 (recalcitrant)
Biowin4 (Primary Survey Model) : 2.9669 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4748
Biowin6 (MITI Non-Linear Model): 0.0002
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -2.6268
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): 4.55E-023 Pa (3.41E-025 mm Hg)
Log Koa (Koawin est ): 26.793
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.6E+016
Octanol/air (Koa) model: 1.52E+014
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 = 243.6742 E-12 cm3/molecule-sec
Half-Life = 0.044 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.527 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)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5.277E+005 L/kg (MCI method)
Log Koc: 5.722 (MCI method)
Koc : 26.35 L/kg (Kow method)
Log Koc: 1.421 (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) = 0.6438 days (HL = 4.404 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.038 (BCF = 1091)
Log BAF Arnot-Gobas method (upper trophic) = 3.048 (BAF = 1117)
log Kow used: 4.43 (estimated)
Volatilization from Water:
Henry LC: 1.06E-024 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.514E+021 hours (6.307E+019 days)
Half-Life from Model Lake : 1.651E+022 hours (6.88E+020 days)
Removal In Wastewater Treatment:
Total removal: 52.30 percent
Total biodegradation: 0.49 percent
Total sludge adsorption: 51.80 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 0.00405 0.821 1000
Water 1.38 4.32e+003 1000
Soil 45.9 8.64e+003 1000
Sediment 52.7 3.89e+004 0
Persistence Time: 9.31e+003 hr