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CAS Number: 68141-22-0
SMILES : O=C(OCCC=CCC)c(c(O)ccc1)c1
CHEM : Benzoic acid, 2-hydroxy-, 3-hexenyl ester, (E)-
MOL FOR: C13 H16 O3
MOL WT : 220.27
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 4.84
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 331.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 99.52 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.95E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0026 (Modified Grain method)
BP (exp database): 125 @ 1.1 mm Hg deg C
Subcooled liquid VP: 0.000104 mm Hg (25 deg C, Mod-Grain method)
: 0.0138 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 9.518
log Kow used: 4.84 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 28.111 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Phenols
Salicylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.65E-005 atm-m3/mole (1.67E+000 Pa-m3/mole)
Group Method: 3.15E-009 atm-m3/mole (3.19E-004 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: 5.938E-007 atm-m3/mole (6.017E-002 Pa-m3/mole)
VP: 1.95E-005 mm Hg (source: MPBPVP)
WS: 9.52 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.84 (KowWin est)
Log Kaw used: -3.171 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.011
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0411
Biowin2 (Non-Linear Model) : 0.9988
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.2073 (weeks )
Biowin4 (Primary Survey Model) : 4.0677 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6587
Biowin6 (MITI Non-Linear Model): 0.7205
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2406
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): 0.0139 Pa (0.000104 mm Hg)
Log Koa (Koawin est ): 8.011
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000216
Octanol/air (Koa) model: 2.52E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00775
Mackay model : 0.017
Octanol/air (Koa) model: 0.00201
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 71.4018 E-12 cm3/molecule-sec [Cis-isomer]
OVERALL OH Rate Constant = 79.0018 E-12 cm3/molecule-sec [Trans-isomer]
Half-Life = 1.798 Hrs (12-hr day; 1.5E6 OH/cm3) [Cis-isomer]
Half-Life = 1.625 Hrs (12-hr day; 1.5E6 OH/cm3) [Trans-isomer]
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.000000 E-17 cm3/molecule-sec [Cis-]
OVERALL Ozone Rate Constant = 20.000000 E-17 cm3/molecule-sec [Trans-]
Half-Life = 2.116 Hrs (at 7E11 mol/cm3) [Cis-isomer]
Half-Life = 1.375 Hrs (at 7E11 mol/cm3) [Trans-isomer]
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.0124 (Junge-Pankow, Mackay avg)
0.00201 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1770 L/kg (MCI method)
Log Koc: 3.248 (MCI method)
Koc : 5052 L/kg (Kow method)
Log Koc: 3.704 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 2.941E-002 L/mol-sec
Kb Half-Life at pH 8: 272.761 days
Kb Half-Life at pH 7: 7.468 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.00):
Log BCF from regression-based method = 2.863 (BCF = 729.7 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.6591 days (HL = 0.2192 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.963 (BCF = 91.8)
Log BAF Arnot-Gobas method (upper trophic) = 1.963 (BAF = 91.82)
log Kow used: 4.84 (estimated)
Volatilization from Water:
Henry LC: 1.65E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 54.18 hours (2.257 days)
Half-Life from Model Lake : 715.5 hours (29.81 days)
Removal In Wastewater Treatment:
Total removal: 72.10 percent
Total biodegradation: 0.64 percent
Total sludge adsorption: 71.25 percent
Total to Air: 0.22 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.144 1.33 1000
Water 23.6 360 1000
Soil 74.8 720 1000
Sediment 1.38 3.24e+003 0
Persistence Time: 459 hr