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CAS Number: 1050517-23-1

SMILES : Cc1c(c(c2CCC(Oc2c1C)(C)CC3C(C(C(C(O3)CO)O)O)O)C)O

CHEM :

MOL FOR: C20 H30 O7

MOL WT : 382.46

------------------------------ EPI SUMMARY (v4.11) --------------------------

Physical Property Inputs:

Log Kow (octanol-water): ------

Boiling Point (deg C) : ------

Melting Point (deg C) : ------

Vapor Pressure (mm Hg) : ------

Water Solubility (mg/L): ------

Henry LC (atm-m3/mole) : ------

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.68 estimate) = 2.45

Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):

Boiling Pt (deg C): 564.43 (Adapted Stein & Brown method)

Melting Pt (deg C): 242.69 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.09E-016 (Modified Grain method)

VP (Pa, 25 deg C) : 8.12E-014 (Modified Grain method)

Subcooled liquid VP: 1.39E-013 mm Hg (25 deg C, Mod-Grain method)

: 1.85E-011 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.42):

Water Solubility at 25 deg C (mg/L): 120.9

log Kow used: 2.45 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 7.7028e+005 mg/L

ECOSAR Class Program (ECOSAR v1.11):

Class(es) found:

Phenols

Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:

Bond Method : 2.43E-019 atm-m3/mole (2.46E-014 Pa-m3/mole)

Group Method: 5.48E-029 atm-m3/mole (5.55E-024 Pa-m3/mole)

For Henry LC Comparison Purposes:

User-Entered Henry LC: not entered

Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:

HLC: 2.535E-018 atm-m3/mole (2.569E-013 Pa-m3/mole)

VP: 6.09E-016 mm Hg (source: MPBPVP)

WS: 121 mg/L (source: WSKOWWIN)

Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:

Log Kow used: 2.45 (KowWin est)

Log Kaw used: -17.003 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 19.453

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1355

Biowin2 (Non-Linear Model) : 0.9139

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.4719 (weeks-months)

Biowin4 (Primary Survey Model) : 3.4933 (days-weeks )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7973

Biowin6 (MITI Non-Linear Model): 0.2439

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): -0.1531

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): 1.85E-011 Pa (1.39E-013 mm Hg)

Log Koa (Koawin est ): 19.453

Kp (particle/gas partition coef. (m3/ug)):

Mackay model : 1.62E+005

Octanol/air (Koa) model: 6.97E+006

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 = 281.4205 E-12 cm3/molecule-sec

Half-Life = 0.038 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 27.365 Min

Ozone Reaction:

No Ozone Reaction Estimation

Reaction With Nitrate Radicals May Be Important!

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 : 760.2 L/kg (MCI method)

Log Koc: 2.881 (MCI method)

Koc : 38.86 L/kg (Kow method)

Log Koc: 1.590 (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 = 1.027 (BCF = 10.65 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -2.2383 days (HL = 0.005777 days)

Log BCF Arnot-Gobas method (upper trophic) = 0.551 (BCF = 3.553)

Log BAF Arnot-Gobas method (upper trophic) = 0.551 (BAF = 3.553)

log Kow used: 2.45 (estimated)

Volatilization from Water:

Henry LC: 2.43E-019 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.712E+015 hours (1.963E+014 days)

Half-Life from Model Lake : 5.14E+016 hours (2.142E+015 days)

Removal In Wastewater Treatment:

Total removal: 2.96 percent

Total biodegradation: 0.10 percent

Total sludge adsorption: 2.86 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 1.9e-005 0.912 1000

Water 12 900 1000

Soil 87.4 1.8e+003 1000

Sediment 0.506 8.1e+003 0

Persistence Time: 1.82e+003 hr

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