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CAS Number: 13289-20-8
SMILES : CC1C(C(CC(O1)OC2CCC3(C4CCC5(C(CCC5(C4CCC3(C2)O)O)C6=CC(=O)OC6)C)C(=O)
)O)OC7C(C(C(C(O7)CO)O)O)O
CHEM :
MOL FOR: C35 H52 O14
MOL WT : 696.80
------------------------------ 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) = -2.21
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 901.26 (Adapted Stein & Brown method)
Melting Pt (deg C): 349.84 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.14E-029 (Modified Grain method)
VP (Pa, 25 deg C) : 5.52E-027 (Modified Grain method)
Subcooled liquid VP: 2.12E-025 mm Hg (25 deg C, Mod-Grain method)
: 2.83E-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): 2866
log Kow used: -2.21 (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:
Aldehydes (Mono)
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.30E-028 atm-m3/mole (6.38E-023 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: 1.324E-032 atm-m3/mole (1.342E-027 Pa-m3/mole)
VP: 4.14E-029 mm Hg (source: MPBPVP)
WS: 2.87E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -2.21 (KowWin est)
Log Kaw used: -25.589 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 23.379
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.4569
Biowin2 (Non-Linear Model) : 0.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.7386 (recalcitrant)
Biowin4 (Primary Survey Model) : 3.2626 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9115
Biowin6 (MITI Non-Linear Model): 0.0082
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.5856
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): 2.83E-023 Pa (2.12E-025 mm Hg)
Log Koa (Koawin est ): 23.379
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.06E+017
Octanol/air (Koa) model: 5.87E+010
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 = 232.7440 E-12 cm3/molecule-sec
Half-Life = 0.046 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.551 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 : 4663 L/kg (MCI method)
Log Koc: 3.669 (MCI method)
Koc : 0.01669 L/kg (Kow method)
Log Koc: -1.777 (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) = -3.3677 days (HL = 0.0004288 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8931)
Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8931)
log Kow used: -2.21 (estimated)
Volatilization from Water:
Henry LC: 6.3E-028 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.453E+024 hours (1.022E+023 days)
Half-Life from Model Lake : 2.676E+025 hours (1.115E+024 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 0.00528 0.851 1000
Water 5.46 4.32e+003 1000
Soil 91.8 8.64e+003 1000
Sediment 2.71 3.89e+004 0
Persistence Time: 5.51e+003 hr