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CAS Number: 101135-02-8
SMILES : CC(=O)Oc1ccc(cc1)C(C=C)O
CHEM :
MOL FOR: C11 H12 O3
MOL WT : 192.22
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 1.44
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 296.44 (Adapted Stein & Brown method)
Melting Pt (deg C): 62.66 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 7.54E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0101 (Modified Grain method)
Subcooled liquid VP: 0.00017 mm Hg (25 deg C, Mod-Grain method)
: 0.0226 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9052
log Kow used: 1.44 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 9434.2 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Benzyl Alcohols
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.43E-009 atm-m3/mole (3.48E-004 Pa-m3/mole)
Group Method: Incomplete
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 2.107E-009 atm-m3/mole (2.135E-004 Pa-m3/mole)
VP: 7.54E-005 mm Hg (source: MPBPVP)
WS: 9.05E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.44 (KowWin est)
Log Kaw used: -6.853 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.293
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9889
Biowin2 (Non-Linear Model) : 0.9958
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0746 (weeks )
Biowin4 (Primary Survey Model) : 3.9288 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6873
Biowin6 (MITI Non-Linear Model): 0.7816
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4919
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): 0.0227 Pa (0.00017 mm Hg)
Log Koa (Koawin est ): 8.293
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000132
Octanol/air (Koa) model: 4.82E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00476
Mackay model : 0.0105
Octanol/air (Koa) model: 0.00384
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 36.6700 E-12 cm3/molecule-sec
Half-Life = 0.292 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.500 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
Fraction sorbed to airborne particulates (phi):
0.00762 (Junge-Pankow, Mackay avg)
0.00384 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 27.62 L/kg (MCI method)
Log Koc: 1.441 (MCI method)
Koc : 17.56 L/kg (Kow method)
Log Koc: 1.245 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 8.239E-001 L/mol-sec
Kb Half-Life at pH 8: 9.736 days
Kb Half-Life at pH 7: 97.360 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.365 (BCF = 2.315 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.6916 days (HL = 0.02034 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.312 (BCF = 2.051)
Log BAF Arnot-Gobas method (upper trophic) = 0.312 (BAF = 2.051)
log Kow used: 1.44 (estimated)
Volatilization from Water:
Henry LC: 3.43E-009 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.367E+005 hours (9861 days)
Half-Life from Model Lake : 2.582E+006 hours (1.076E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.96 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.86 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 0.0609 5.36 1000
Water 25.7 360 1000
Soil 74.1 720 1000
Sediment 0.0768 3.24e+003 0
Persistence Time: 645 hr