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CAS Number: 118-34-3

SMILES : OC1C(O)C(Oc2c(OC)cc(C=CCO)cc2OC)OC(CO)C1O

CHEM : Syringin

MOL FOR: C17 H24 O9

MOL WT : 372.38

------------------------------ EPI SUMMARY (v4.10) --------------------------

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) = -1.22

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

Boiling Pt (deg C): 566.33 (Adapted Stein & Brown method)

Melting Pt (deg C): 243.58 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 5.13E-016 (Modified Grain method)

VP (Pa, 25 deg C) : 6.84E-014 (Modified Grain method)

Subcooled liquid VP: 1.2E-013 mm Hg (25 deg C, Mod-Grain method)

: 1.6E-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): 4.961e+004

log Kow used: -1.22 (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:

Vinyl/Allyl Alcohols

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

Bond Method : 1.18E-019 atm-m3/mole (1.20E-014 Pa-m3/mole)

Group Method: 2.08E-028 atm-m3/mole (2.11E-023 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: 5.067E-021 atm-m3/mole (5.134E-016 Pa-m3/mole)

VP: 5.13E-016 mm Hg (source: MPBPVP)

WS: 4.96E+004 mg/L (source: WSKOWWIN)

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

Log Kow used: -1.22 (KowWin est)

Log Kaw used: -17.317 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 16.097

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.4123

Biowin2 (Non-Linear Model) : 0.9987

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.9931 (weeks )

Biowin4 (Primary Survey Model) : 4.1794 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 1.1879

Biowin6 (MITI Non-Linear Model): 0.7694

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 1.5289

Ready Biodegradability Prediction: YES

Hydrocarbon Biodegradation (BioHCwin v1.01):

Structure incompatible with current estimation method!

Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:

Vapor pressure (liquid/subcooled): 1.6E-011 Pa (1.2E-013 mm Hg)

Log Koa (Koawin est ): 16.097

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

Mackay model : 1.88E+005

Octanol/air (Koa) model: 3.07E+003

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 = 316.3720 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 323.9720 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 24.342 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 23.771 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]

Ozone Reaction:

OVERALL Ozone Rate Constant = 6.825000 E-17 cm3/molecule-sec [Cis-]

OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec [Trans-]

Half-Life = 241.793 Min (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 120.897 Min (at 7E11 mol/cm3) [Trans-isomer]

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 : 169.6 L/kg (MCI method)

Log Koc: 2.229 (MCI method)

Koc : 0.281 L/kg (Kow method)

Log Koc: -0.551 (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) = -2.5009 days (HL = 0.003156 days)

Log BCF Arnot-Gobas method (upper trophic) = -0.049 (BCF = 0.8942)

Log BAF Arnot-Gobas method (upper trophic) = -0.049 (BAF = 0.8942)

log Kow used: -1.22 (estimated)

Volatilization from Water:

Henry LC: 1.18E-019 atm-m3/mole (estimated by Bond SAR Method)

Half-Life from Model River: 9.575E+015 hours (3.989E+014 days)

Half-Life from Model Lake : 1.045E+017 hours (4.352E+015 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 2.56e-005 0.675 1000

Water 18.1 360 1000

Soil 81.8 720 1000

Sediment 0.153 3.24e+003 0

Persistence Time: 759 hr

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