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: 31575-93-6
SMILES : CC(C)(C(COc1c2c(cc3c1occ3)C=CC(=O)O2)O)O
CHEM : 9-(2,3-dihydroxy-3-methylbutoxy)furo[3,2-g]chromen-7-one
MOL FOR: C16 H16 O6
MOL WT : 304.30
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 1.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 474.35 (Adapted Stein & Brown method)
Melting Pt (deg C): 195.25 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.29E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 8.39E-010 (Modified Grain method)
Subcooled liquid VP: 3.88E-010 mm Hg (25 deg C, Mod-Grain method)
: 5.17E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 744.4
log Kow used: 1.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2256.8 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.66E-013 atm-m3/mole (1.69E-008 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: 3.383E-015 atm-m3/mole (3.428E-010 Pa-m3/mole)
VP: 6.29E-012 mm Hg (source: MPBPVP)
WS: 744 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.40 (KowWin est)
Log Kaw used: -11.168 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.568
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8836
Biowin2 (Non-Linear Model) : 0.9880
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5566 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6908 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6112
Biowin6 (MITI Non-Linear Model): 0.4253
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.2521
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): 5.17E-008 Pa (3.88E-010 mm Hg)
Log Koa (Koawin est ): 12.568
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 58
Octanol/air (Koa) model: 0.908
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 0.986
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 145.6090 E-12 cm3/molecule-sec
Half-Life = 0.073 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.881 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.100000 E-17 cm3/molecule-sec
Half-Life = 0.546 Days (at 7E11 mol/cm3)
Half-Life = 13.097 Hrs
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
0.986 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 24.44 L/kg (MCI method)
Log Koc: 1.388 (MCI method)
Koc : 7.361 L/kg (Kow method)
Log Koc: 0.867 (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 v3.00):
Log BCF from regression-based method = 0.332 (BCF = 2.15 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.0455 days (HL = 0.009005 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.173 (BCF = 1.489)
Log BAF Arnot-Gobas method (upper trophic) = 0.173 (BAF = 1.489)
log Kow used: 1.40 (estimated)
Volatilization from Water:
Henry LC: 1.66E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 6.153E+009 hours (2.564E+008 days)
Half-Life from Model Lake : 6.712E+010 hours (2.797E+009 days)
Removal In Wastewater Treatment:
Total removal: 1.95 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.85 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 0.00484 1.55 1000
Water 27.8 900 1000
Soil 72.2 1.8e+003 1000
Sediment 0.0852 8.1e+003 0
Persistence Time: 1.26e+003 hr