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CAS Number: 530-14-3
SMILES : c1cc(C(=O)C)ccc1OC2OC(CO)C(O)C(O)C2O
CHEM : Picein
MOL FOR: C14 H18 O7
MOL WT : 298.30
------------------------------ 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) = -0.82
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 483.05 (Adapted Stein & Brown method)
Melting Pt (deg C): 203.86 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.12E-012 (Modified Grain method)
VP (Pa, 25 deg C) : 1.49E-010 (Modified Grain method)
MP (exp database): 195.5 deg C
Subcooled liquid VP: 6.96E-011 mm Hg (25 deg C, Mod-Grain method)
: 9.28E-009 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 6.256e+004
log Kow used: -0.82 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 2e+004 mg/L (15 deg C)
Exper. Ref: MERCK INDEX (1996)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1e+006 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.09E-018 atm-m3/mole (2.12E-013 Pa-m3/mole)
Group Method: 3.97E-026 atm-m3/mole (4.02E-021 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: 7.027E-018 atm-m3/mole (7.120E-013 Pa-m3/mole)
VP: 1.12E-012 mm Hg (source: MPBPVP)
WS: 6.26E+004 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: -0.82 (KowWin est)
Log Kaw used: -16.068 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 15.248
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0318
Biowin2 (Non-Linear Model) : 0.8334
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0906 (weeks )
Biowin4 (Primary Survey Model) : 3.9803 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.9286
Biowin6 (MITI Non-Linear Model): 0.5651
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6580
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): 9.28E-009 Pa (6.96E-011 mm Hg)
Log Koa (Koawin est ): 15.248
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 323
Octanol/air (Koa) model: 435
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1
Mackay model : 1
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 81.7407 E-12 cm3/molecule-sec
Half-Life = 0.131 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.570 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1 (Junge-Pankow, Mackay avg)
1 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10 L/kg (MCI method)
Log Koc: 1.000 (MCI method)
Koc : 0.645 L/kg (Kow method)
Log Koc: -0.190 (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 = 0.500 (BCF = 3.162 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -2.1017 days (HL = 0.007912 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.047 (BCF = 0.8969)
Log BAF Arnot-Gobas method (upper trophic) = -0.047 (BAF = 0.8969)
log Kow used: -0.82 (estimated)
Volatilization from Water:
Henry LC: 2.09E-018 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.838E+014 hours (2.016E+013 days)
Half-Life from Model Lake : 5.278E+015 hours (2.199E+014 days)
Removal In Wastewater Treatment:
Total removal: 1.85 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.76 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 6.09e-007 3.14 1000
Water 30.6 360 1000
Soil 69.4 720 1000
Sediment 0.0688 3.24e+003 0
Persistence Time: 640 hr