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CAS Number: 23676-08-6
SMILES : CCOc1ccc(C(=O)OC)cc1
CHEM :
MOL FOR: C10 H12 O3
MOL WT : 180.21
------------------------------ 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) = 2.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 252.81 (Adapted Stein & Brown method)
Melting Pt (deg C): 33.38 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0194 (Modified Grain method)
VP (Pa, 25 deg C) : 2.58 (Modified Grain method)
Subcooled liquid VP: 0.023 mm Hg (25 deg C, Mod-Grain method)
: 3.07 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 489.9
log Kow used: 2.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 631.85 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.73E-006 atm-m3/mole (2.76E-001 Pa-m3/mole)
Group Method: 1.99E-005 atm-m3/mole (2.01E+000 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: 9.390E-006 atm-m3/mole (9.514E-001 Pa-m3/mole)
VP: 0.0194 mm Hg (source: MPBPVP)
WS: 490 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.40 (KowWin est)
Log Kaw used: -3.952 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 6.352
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9678
Biowin2 (Non-Linear Model) : 0.9989
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8830 (weeks )
Biowin4 (Primary Survey Model) : 3.8938 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7981
Biowin6 (MITI Non-Linear Model): 0.8850
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6711
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): 3.07 Pa (0.023 mm Hg)
Log Koa (Koawin est ): 6.352
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.78E-007
Octanol/air (Koa) model: 5.52E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.53E-005
Mackay model : 7.83E-005
Octanol/air (Koa) model: 4.42E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 13.2998 E-12 cm3/molecule-sec
Half-Life = 0.804 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 9.651 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.68E-005 (Junge-Pankow, Mackay avg)
4.42E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 78.45 L/kg (MCI method)
Log Koc: 1.895 (MCI method)
Koc : 175 L/kg (Kow method)
Log Koc: 2.243 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.253E-002 L/mol-sec
Kb Half-Life at pH 8: 1.753 years
Kb Half-Life at pH 7: 17.534 years
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.251 (BCF = 17.81 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.9392 days (HL = 0.115 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.208 (BCF = 16.13)
Log BAF Arnot-Gobas method (upper trophic) = 1.208 (BAF = 16.13)
log Kow used: 2.40 (estimated)
Volatilization from Water:
Henry LC: 1.99E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 40.87 hours (1.703 days)
Half-Life from Model Lake : 558.4 hours (23.27 days)
Removal In Wastewater Treatment:
Total removal: 3.90 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 2.72 percent
Total to Air: 1.08 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.9 19.3 1000
Water 28.2 360 1000
Soil 69.7 720 1000
Sediment 0.142 3.24e+003 0
Persistence Time: 422 hr