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CAS Number: 129319-15-9
SMILES : CCC(c1ccc(cc1)OC(=O)C)OC(=O)C
CHEM :
MOL FOR: C13 H16 O4
MOL WT : 236.27
------------------------------ 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) = 2.59
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 288.31 (Adapted Stein & Brown method)
Melting Pt (deg C): -1.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00362 (Modified Grain method)
VP (Pa, 25 deg C) : 0.483 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 174
log Kow used: 2.59 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 209.61 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.00E-007 atm-m3/mole (3.04E-002 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: 6.468E-006 atm-m3/mole (6.553E-001 Pa-m3/mole)
VP: 0.00362 mm Hg (source: MPBPVP)
WS: 174 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.59 (KowWin est)
Log Kaw used: -4.911 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.501
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9834
Biowin2 (Non-Linear Model) : 0.9996
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9575 (weeks )
Biowin4 (Primary Survey Model) : 3.9648 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7705
Biowin6 (MITI Non-Linear Model): 0.8615
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6184
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): 0.483 Pa (0.00362 mm Hg)
Log Koa (Koawin est ): 7.501
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.22E-006
Octanol/air (Koa) model: 7.78E-006
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000224
Mackay model : 0.000497
Octanol/air (Koa) model: 0.000622
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 8.6162 E-12 cm3/molecule-sec
Half-Life = 1.241 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 14.897 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.000361 (Junge-Pankow, Mackay avg)
0.000622 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 154.5 L/kg (MCI method)
Log Koc: 2.189 (MCI method)
Koc : 168.5 L/kg (Kow method)
Log Koc: 2.227 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Kb for pH > 8 at 25 deg C : 1.485E+000 L/mol-sec
Kb Half-Life at pH 8: 5.401 days
Kb Half-Life at pH 7: 54.010 days
(Total Kb applies only to esters, carbmates, alkyl halides)
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 1.374 (BCF = 23.63 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.9347 days (HL = 0.01162 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.653 (BCF = 4.498)
Log BAF Arnot-Gobas method (upper trophic) = 0.653 (BAF = 4.498)
log Kow used: 2.59 (estimated)
Volatilization from Water:
Henry LC: 3E-007 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3001 hours (125.1 days)
Half-Life from Model Lake : 3.287E+004 hours (1370 days)
Removal In Wastewater Treatment:
Total removal: 3.40 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.27 percent
Total to Air: 0.02 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 1.53 29.8 1000
Water 24.3 360 1000
Soil 74 720 1000
Sediment 0.191 3.24e+003 0
Persistence Time: 517 hr