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CAS Number: 15674-58-5

SMILES : CC1C(C(C(C(O1)OCC2C(C(C(C(O2)Oc3cc4c(cc(cc4o(CL)c3c5cc(c(c(c5)O)O)O)O

)O)O)O)O)O)O)O

CHEM :

MOL FOR: C27 H31 CL1 O16

MOL WT : 646.99

------------------------------ 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) = -0.43

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

Boiling Pt (deg C): 955.42 (Adapted Stein & Brown method)

Melting Pt (deg C): 349.84 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 4.38E-031 (Modified Grain method)

VP (Pa, 25 deg C) : 5.84E-029 (Modified Grain method)

Subcooled liquid VP: 2.25E-027 mm Hg (25 deg C, Mod-Grain method)

: 2.99E-025 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 696.6

log Kow used: -0.43 (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:

Phenols, Poly

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

Bond Method : Incomplete

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: 1.222E-033 atm-m3/mole (1.238E-028 Pa-m3/mole)

VP: 1E-030 mm Hg (source: MPBPVP)

WS: 697 mg/L (source: WSKOWWIN)

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

Can Not Estimate (can not calculate HenryLC)

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0608

Biowin2 (Non-Linear Model) : 0.0489

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9270 (weeks )

Biowin4 (Primary Survey Model) : 3.9373 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.4903

Biowin6 (MITI Non-Linear Model): 0.0010

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.3063

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): 3E-025 Pa (2.25E-027 mm Hg)

Log Koa (): not available

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

Mackay model : 1E+019

Octanol/air (Koa) model: not available

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 1

Mackay model : 1

Octanol/air (Koa) model: not available

Atmospheric Oxidation (25 deg C) [AopWin v1.92]:

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 520.2771 E-12 cm3/molecule-sec

Half-Life = 0.021 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 14.802 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)

not available (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 9.362E+004 L/kg (MCI method)

Log Koc: 4.971 (MCI method)

Koc : 3.039 L/kg (Kow method)

Log Koc: 0.483 (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) = -6.0331 days (HL = 9.267e-007 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.046 (BCF = 0.9002)

Log BAF Arnot-Gobas method (upper trophic) = -0.046 (BAF = 0.9002)

log Kow used: -0.43 (estimated)

Volatilization from Water:

Henry LC: 5.35E-034 atm-m3/mole (calculated from VP/WS)

Half-Life from Model River: 2.782E+030 hours (1.159E+029 days)

Half-Life from Model Lake : 3.035E+031 hours (1.265E+030 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 9.03e-006 0.493 1000

Water 10.3 360 1000

Soil 64.6 720 1000

Sediment 25.1 3.24e+003 0

Persistence Time: 1.02e+003 hr

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