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CAS Num: 009000-72-0

SMILES : COc1c(O)ccc(C=CCOC(=O)(c2ccccc2))c1

CHEM : Gum benzoin, Siam

MOL FOR: C17 H16 O4

MOL WT : 284.31

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

Physical Property Inputs:

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

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

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

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

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

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

Log Octanol-Water Partition Coef (SRC):

Log Kow (KOWWIN v1.67 estimate) = 3.65

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

Boiling Pt (deg C): 405.30 (Adapted Stein & Brown method)

Melting Pt (deg C): 153.43 (Mean or Weighted MP)

VP(mm Hg,25 deg C): 6.22E-008 (Modified Grain method)

VP (Pa, 25 deg C) : 8.29E-006 (Modified Grain method)

Subcooled liquid VP: 1.27E-006 mm Hg (25 deg C, Mod-Grain method)

: 0.000169 Pa (25 deg C, Mod-Grain method)

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

Water Solubility at 25 deg C (mg/L): 11.61

log Kow used: 3.65 (estimated)

no-melting pt equation used

Water Sol Estimate from Fragments:

Wat Sol (v1.01 est) = 66.857 mg/L

ECOSAR Class Program (ECOSAR v1.00):

Class(es) found:



Vinyl/Allyl Esters

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

Bond Method : 1.26E-011 atm-m3/mole (1.27E-006 Pa-m3/mole)

Group Method: 4.35E-011 atm-m3/mole (4.41E-006 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: 2.004E-009 atm-m3/mole (2.031E-004 Pa-m3/mole)

VP: 6.22E-008 mm Hg (source: MPBPVP)

WS: 11.6 mg/L (source: WSKOWWIN)

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

Log Kow used: 3.65 (KowWin est)

Log Kaw used: -9.288 (HenryWin est)

Log Koa (KOAWIN v1.10 estimate): 12.938

Log Koa (experimental database): None

Probability of Rapid Biodegradation (BIOWIN v4.10):

Biowin1 (Linear Model) : 1.1622

Biowin2 (Non-Linear Model) : 0.9997

Expert Survey Biodegradation Results:

Biowin3 (Ultimate Survey Model): 2.7314 (weeks-months)

Biowin4 (Primary Survey Model) : 3.7882 (days )

MITI Biodegradation Probability:

Biowin5 (MITI Linear Model) : 0.5974

Biowin6 (MITI Non-Linear Model): 0.5106

Anaerobic Biodegradation Probability:

Biowin7 (Anaerobic Linear Model): 0.5208

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): 0.000169 Pa (1.27E-006 mm Hg)

Log Koa (Koawin est ): 12.938

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

Mackay model : 0.0177

Octanol/air (Koa) model: 2.13

Fraction sorbed to airborne particulates (phi):

Junge-Pankow model : 0.39

Mackay model : 0.586

Octanol/air (Koa) model: 0.994

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

Hydroxyl Radicals Reaction:

OVERALL OH Rate Constant = 86.5975 E-12 cm3/molecule-sec [Cis-isomer]

OVERALL OH Rate Constant = 94.1975 E-12 cm3/molecule-sec [Trans-isomer]

Half-Life = 1.482 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]

Half-Life = 1.363 Hrs (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 = 4.030 Hrs (at 7E11 mol/cm3) [Cis-isomer]

Half-Life = 2.015 Hrs (at 7E11 mol/cm3) [Trans-isomer]

Reaction With Nitrate Radicals May Be Important!

Fraction sorbed to airborne particulates (phi):

0.488 (Junge-Pankow, Mackay avg)

0.994 (Koa method)

Note: the sorbed fraction may be resistant to atmospheric oxidation

Soil Adsorption Coefficient (KOCWIN v2.00):

Koc : 7012 L/kg (MCI method)

Log Koc: 3.846 (MCI method)

Koc : 1262 L/kg (Kow method)

Log Koc: 3.101 (Kow method)

Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:

Total Kb for pH > 8 at 25 deg C : 1.083E-001 L/mol-sec

Kb Half-Life at pH 8: 74.060 days

Kb Half-Life at pH 7: 2.028 years

(Total Kb applies only to esters, carbmates, alkyl halides)

Bioaccumulation Estimates (BCFBAF v3.00):

Log BCF from regression-based method = 2.074 (BCF = 118.5 L/kg wet-wt)

Log Biotransformation Half-life (HL) = -1.3083 days (HL = 0.04917 days)

Log BCF Arnot-Gobas method (upper trophic) = 1.314 (BCF = 20.59)

Log BAF Arnot-Gobas method (upper trophic) = 1.314 (BAF = 20.59)

log Kow used: 3.65 (estimated)

Volatilization from Water:

Henry LC: 4.35E-011 atm-m3/mole (estimated by Group SAR Method)

Half-Life from Model River: 2.269E+007 hours (9.456E+005 days)

Half-Life from Model Lake : 2.476E+008 hours (1.032E+007 days)

Removal In Wastewater Treatment:

Total removal: 16.92 percent

Total biodegradation: 0.21 percent

Total sludge adsorption: 16.70 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 0.000543 1.71 1000

Water 10.6 900 1000

Soil 85.1 1.8e+003 1000

Sediment 4.32 8.1e+003 0

Persistence Time: 1.91e+003 hr

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