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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:
Esters
Phenols
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