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CAS Number: 20702-77-6

SMILES : CC1C(C(C(C(O1)OC2C(C(C(OC2Oc3cc(c(c(c3)O)C(=O)CCc4cc(c(cc4)OC)O)O)CO)


CHEM : neoHesperidin DC

MOL FOR: C28 H36 O15

MOL WT : 612.59

------------------------------ EPI SUMMARY (v4.00) --------------------------

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 v1.67 estimate) = 0.20

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

Boiling Pt (deg C): 874.50 (Adapted Stein & Brown method)

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

VP(mm Hg,25 deg C): 3.85E-028 (Modified Grain method)

VP (Pa, 25 deg C) : 5.14E-026 (Modified Grain method)

Subcooled liquid VP: 1.98E-024 mm Hg (25 deg C, Mod-Grain method)

: 2.63E-022 Pa (25 deg C, Mod-Grain method)

Water Solubility Estimate from Log Kow (WSKOW v1.41):

Water Solubility at 25 deg C (mg/L): 342.1

log Kow used: 0.20 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 1e+006 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:

Phenols, Poly

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

Bond Method : 2.98E-032 atm-m3/mole (3.02E-027 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: 9.071E-031 atm-m3/mole (9.191E-026 Pa-m3/mole)

VP: 3.85E-028 mm Hg (source: MPBPVP)

WS: 342 mg/L (source: WSKOWWIN)

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

Log Kow used: 0.20 (KowWin est)

Log Kaw used: -29.914 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 30.114

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.0390

Biowin2 (Non-Linear Model) : 0.1273

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7348 (weeks-months)

Biowin4 (Primary Survey Model) : 3.8940 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.7713

Biowin6 (MITI Non-Linear Model): 0.0117

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.7556

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): 2.64E-022 Pa (1.98E-024 mm Hg)

Log Koa (Koawin est ): 30.114

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

Mackay model : 1.14E+016

Octanol/air (Koa) model: 3.19E+017

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 = 329.9750 E-12 cm3/molecule-sec

Half-Life = 0.032 Days (12-hr day; 1.5E6 OH/cm3)

Half-Life = 23.338 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 : 1521 L/kg (MCI method)

Log Koc: 3.182 (MCI method)

Koc : 5.611 L/kg (Kow method)

Log Koc: 0.749 (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 v3.00):

Log BCF from regression-based method = 0.500 (BCF = 3.162 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -4.2173 days (HL = 6.064e-005 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.035 (BCF = 0.9233)

Log BAF Arnot-Gobas method (upper trophic) = -0.035 (BAF = 0.9233)

log Kow used: 0.20 (estimated)

Volatilization from Water:

Henry LC: 2.98E-032 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 4.863E+028 hours (2.026E+027 days)

Half-Life from Model Lake : 5.305E+029 hours (2.21E+028 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 3.15e-007 0.778 1000

Water 11.5 900 1000

Soil 87.5 1.8e+003 1000

Sediment 0.982 8.1e+003 0

Persistence Time: 1.85e+003 hr

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