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CAS Number: 2571-22-4
SMILES : CC(=C)C1(C2)OC(=O)C2C3(O)C(O4)C4C5(CO5)C3(C)C1O
CHEM : Tutin
MOL FOR: C15 H18 O6
MOL WT : 294.31
------------------------------ 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) = 0.26
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 418.96 (Adapted Stein & Brown method)
Melting Pt (deg C): 174.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 5.74E-010 (Modified Grain method)
VP (Pa, 25 deg C) : 7.66E-008 (Modified Grain method)
Subcooled liquid VP: 2.05E-008 mm Hg (25 deg C, Mod-Grain method)
: 2.73E-006 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 7988
log Kow used: 0.26 (estimated)
no-melting pt equation used
Water Sol (Exper. database match) = 1.9e+004 mg/L (10 deg C)
Exper. Ref: BEILSTEIN
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 2.9802e+005 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Epoxides, Poly
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.19E-016 atm-m3/mole (3.23E-011 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: 2.783E-014 atm-m3/mole (2.820E-009 Pa-m3/mole)
VP: 5.74E-010 mm Hg (source: MPBPVP)
WS: 7.99E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 0.26 (KowWin est)
Log Kaw used: -13.885 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 14.145
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : -0.4901
Biowin2 (Non-Linear Model) : 0.0001
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 1.9832 (months )
Biowin4 (Primary Survey Model) : 3.1483 (weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7173
Biowin6 (MITI Non-Linear Model): 0.2521
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -1.0991
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): 2.73E-006 Pa (2.05E-008 mm Hg)
Log Koa (Koawin est ): 14.145
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.1
Octanol/air (Koa) model: 34.3
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.975
Mackay model : 0.989
Octanol/air (Koa) model: 1
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 66.7181 E-12 cm3/molecule-sec
Half-Life = 0.160 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.924 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.137500 E-17 cm3/molecule-sec
Half-Life = 1.007 Days (at 7E11 mol/cm3)
Half-Life = 24.179 Hrs
Fraction sorbed to airborne particulates (phi):
0.982 (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 : 0.9982 L/kg (Kow method)
Log Koc: -0.001 (Kow method)
Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v2.00]:
Total Ka (acid-catalyzed) at 25 deg C : 1.262E-002 L/mol-sec
Ka Half-Life at pH 7: 17.399 years
(Total Ka applies to epoxide(s) only)
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) = -1.8337 days (HL = 0.01467 days)
Log BCF Arnot-Gobas method (upper trophic) = -0.016 (BCF = 0.9638)
Log BAF Arnot-Gobas method (upper trophic) = -0.016 (BAF = 0.9638)
log Kow used: 0.26 (estimated)
Volatilization from Water:
Henry LC: 3.19E-016 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 3.149E+012 hours (1.312E+011 days)
Half-Life from Model Lake : 3.435E+013 hours (1.431E+012 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 1.61e-007 3.32 1000
Water 37 1.44e+003 1000
Soil 62.9 2.88e+003 1000
Sediment 0.0896 1.3e+004 0
Persistence Time: 1.43e+003 hr