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CAS Number: 4915-21-3
SMILES : O=C(OCC)Cc1occc1
CHEM :
MOL FOR: C8 H10 O3
MOL WT : 154.17
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 1.94
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 201.19 (Adapted Stein & Brown method)
Melting Pt (deg C): 4.33 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.34 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 45.3 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1598
log Kow used: 1.94 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2734.5 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.88E-005 atm-m3/mole (1.90E+000 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: 4.316E-005 atm-m3/mole (4.373E+000 Pa-m3/mole)
VP: 0.34 mm Hg (source: MPBPVP)
WS: 1.6E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.94 (KowWin est)
Log Kaw used: -3.114 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.054
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9030
Biowin2 (Non-Linear Model) : 0.9958
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9238 (weeks )
Biowin4 (Primary Survey Model) : 3.7857 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6160
Biowin6 (MITI Non-Linear Model): 0.7696
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5463
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): 41.5 Pa (0.311 mm Hg)
Log Koa (Koawin est ): 5.054
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.23E-008
Octanol/air (Koa) model: 2.78E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.61E-006
Mackay model : 5.79E-006
Octanol/air (Koa) model: 2.22E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 69.1273 E-12 cm3/molecule-sec
Half-Life = 0.155 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.857 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
4.2E-006 (Junge-Pankow, Mackay avg)
2.22E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 120 L/kg (MCI method)
Log Koc: 2.079 (MCI method)
Koc : 85.62 L/kg (Kow method)
Log Koc: 1.933 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.106E+000 L/mol-sec
Kb Half-Life at pH 8: 7.252 days
Kb Half-Life at pH 7: 72.524 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.948 (BCF = 8.874 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.5433 days (HL = 0.02862 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.647 (BCF = 4.44)
Log BAF Arnot-Gobas method (upper trophic) = 0.647 (BAF = 4.44)
log Kow used: 1.94 (estimated)
Volatilization from Water:
Henry LC: 1.88E-005 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 39.94 hours (1.664 days)
Half-Life from Model Lake : 539.8 hours (22.49 days)
Removal In Wastewater Treatment:
Total removal: 3.21 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.08 percent
Total to Air: 1.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.435 3.71 1000
Water 27.1 360 1000
Soil 72.3 720 1000
Sediment 0.179 3.24e+003 0
Persistence Time: 427 hr