This page contains the EPI System Summary only.
For complete control of this information -
Download the free EPI SuiteTM v4.0 program : here
also you can go back to the Datasheet
CAS Number: 2020-90-8
SMILES : CC(=O)Cc1cc(c(cc1OC)OC)OC
CHEM :
MOL FOR: C12 H16 O4
MOL WT : 224.26
------------------------------ 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) = 1.20
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): 3094
log Kow used: 1.20 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 395.28 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Benzyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.28E-010 atm-m3/mole (8.39E-005 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: 2.356E-008 atm-m3/mole (2.387E-003 Pa-m3/mole)
VP: 0.000247 mm Hg (source: MPBPVP)
WS: 3.09E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.20 (KowWin est)
Log Kaw used: -7.470 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.670
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0980
Biowin2 (Non-Linear Model) : 0.9988
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.4319 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6648 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7108
Biowin6 (MITI Non-Linear Model): 0.7401
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3473
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 ): 8.670
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.16E-005
Octanol/air (Koa) model: 0.000115
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000781
Mackay model : 0.00173
Octanol/air (Koa) model: 0.0091
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 203.2913 E-12 cm3/molecule-sec
Half-Life = 0.053 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.631 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00125 (Junge-Pankow, Mackay avg)
0.0091 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 121.1 L/kg (MCI method)
Log Koc: 2.083 (MCI method)
Koc : 78.76 L/kg (Kow method)
Log Koc: 1.896 (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 = 0.458 (BCF = 2.87 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2050 days (HL = 0.06238 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.311 (BCF = 2.048)
Log BAF Arnot-Gobas method (upper trophic) = 0.311 (BAF = 2.048)
log Kow used: 1.20 (estimated)
Volatilization from Water:
Henry LC: 8.28E-010 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.059E+006 hours (4.412E+004 days)
Half-Life from Model Lake : 1.155E+007 hours (4.813E+005 days)
Removal In Wastewater Treatment:
Total removal: 1.91 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.82 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 0.00622 1.26 1000
Water 17 900 1000
Soil 82.8 1.8e+003 1000
Sediment 0.132 8.1e+003 0
Persistence Time: 1.53e+003 hr