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CAS Number: 3904-18-5
SMILES : CCC(=O)c1cc(c(cc1OC)OC)OC
CHEM :
MOL FOR: C12 H16 O4
MOL WT : 224.26
------------------------------ 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) = 1.89
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 311.86 (Adapted Stein & Brown method)
Melting Pt (deg C): 89.77 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000247 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0329 (Modified Grain method)
Subcooled liquid VP: 0.00104 mm Hg (25 deg C, Mod-Grain method)
: 0.138 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 793.5
log Kow used: 1.89 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 347.22 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.70E-009 atm-m3/mole (2.73E-004 Pa-m3/mole)
Group Method: 8.29E-006 atm-m3/mole (8.40E-001 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: 9.185E-008 atm-m3/mole (9.307E-003 Pa-m3/mole)
VP: 0.000247 mm Hg (source: MPBPVP)
WS: 794 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.89 (KowWin est)
Log Kaw used: -6.957 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.847
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0433
Biowin2 (Non-Linear Model) : 0.9978
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5067 (weeks-months)
Biowin4 (Primary Survey Model) : 3.7333 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.8159
Biowin6 (MITI Non-Linear Model): 0.8321
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.4951
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.139 Pa (0.00104 mm Hg)
Log Koa (Koawin est ): 8.847
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.16E-005
Octanol/air (Koa) model: 0.000173
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000781
Mackay model : 0.00173
Octanol/air (Koa) model: 0.0136
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 190.7276 E-12 cm3/molecule-sec
Half-Life = 0.056 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.673 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00125 (Junge-Pankow, Mackay avg)
0.0136 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 129.4 L/kg (MCI method)
Log Koc: 2.112 (MCI method)
Koc : 189.6 L/kg (Kow method)
Log Koc: 2.278 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Rate constants can NOT be estimated for this structure!
Bioaccumulation Estimates (BCFBAF v3.01):
Log BCF from regression-based method = 0.329 (BCF = 2.135 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8097 days (HL = 0.155 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.867 (BCF = 7.354)
Log BAF Arnot-Gobas method (upper trophic) = 0.867 (BAF = 7.354)
log Kow used: 1.89 (estimated)
Volatilization from Water:
Henry LC: 8.29E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 107.3 hours (4.47 days)
Half-Life from Model Lake : 1296 hours (54 days)
Removal In Wastewater Treatment:
Total removal: 2.61 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.05 percent
Total to Air: 0.46 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0776 1.35 1000
Water 23 900 1000
Soil 76.7 1.8e+003 1000
Sediment 0.188 8.1e+003 0
Persistence Time: 901 hr