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CAS Num: 010484-09-0
SMILES : O=C(OCC=C)c(c(O)ccc1)c1
CHEM : Benzoic acid, 2-hydroxy-, 2-propenyl ester
MOL FOR: C10 H10 O3
MOL WT : 178.19
------------------------------ 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) = 3.45
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 283.97 (Adapted Stein & Brown method)
Melting Pt (deg C): 70.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000607 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0809 (Modified Grain method)
Subcooled liquid VP: 0.00164 mm Hg (25 deg C, Mod-Grain method)
: 0.219 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 242
log Kow used: 3.45 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 434.34 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Phenols
Salicylates
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.97E-006 atm-m3/mole (6.05E-001 Pa-m3/mole)
Group Method: 3.08E-009 atm-m3/mole (3.12E-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: 5.881E-007 atm-m3/mole (5.959E-002 Pa-m3/mole)
VP: 0.000607 mm Hg (source: MPBPVP)
WS: 242 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.45 (KowWin est)
Log Kaw used: -3.612 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.062
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9527
Biowin2 (Non-Linear Model) : 0.9958
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0020 (weeks )
Biowin4 (Primary Survey Model) : 3.8593 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6908
Biowin6 (MITI Non-Linear Model): 0.7878
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5124
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): 0.219 Pa (0.00164 mm Hg)
Log Koa (Koawin est ): 7.062
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.37E-005
Octanol/air (Koa) model: 2.83E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000495
Mackay model : 0.0011
Octanol/air (Koa) model: 0.000226
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 38.7080 E-12 cm3/molecule-sec
Half-Life = 0.276 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.316 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.200000 E-17 cm3/molecule-sec
Half-Life = 0.955 Days (at 7E11 mol/cm3)
Half-Life = 22.920 Hrs
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000796 (Junge-Pankow, Mackay avg)
0.000226 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 292.4 L/kg (MCI method)
Log Koc: 2.466 (MCI method)
Koc : 860.3 L/kg (Kow method)
Log Koc: 2.935 (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 = 1.943 (BCF = 87.68 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2086 days (HL = 0.06186 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.388 (BCF = 24.43)
Log BAF Arnot-Gobas method (upper trophic) = 1.388 (BAF = 24.43)
log Kow used: 3.45 (estimated)
Volatilization from Water:
Henry LC: 5.97E-006 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 132.3 hours (5.511 days)
Half-Life from Model Lake : 1555 hours (64.79 days)
Removal In Wastewater Treatment:
Total removal: 12.22 percent
Total biodegradation: 0.17 percent
Total sludge adsorption: 11.75 percent
Total to Air: 0.30 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.522 5.14 1000
Water 25.6 360 1000
Soil 73.5 720 1000
Sediment 0.327 3.24e+003 0
Persistence Time: 452 hr