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CAS Number: 3615-05-2
SMILES : O=C2C=C1C(=C(OC=C1C(=O)C2=C(O)O)C(C)CC)C
CHEM :
MOL FOR: C15 H16 O5
MOL WT : 276.29
------------------------------ 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) = 1.48
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 467.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 194.31 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 1.06E-011 (Modified Grain method)
VP (Pa, 25 deg C) : 1.41E-009 (Modified Grain method)
Subcooled liquid VP: 6.38E-010 mm Hg (25 deg C, Mod-Grain method)
: 8.5E-008 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 914.9
log Kow used: 1.48 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 173.66 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ketones
Vinyl/Allyl Ethers
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.30E-013 atm-m3/mole (2.33E-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: 4.212E-015 atm-m3/mole (4.268E-010 Pa-m3/mole)
VP: 1.06E-011 mm Hg (source: MPBPVP)
WS: 915 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.48 (KowWin est)
Log Kaw used: -11.027 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 12.507
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5998
Biowin2 (Non-Linear Model) : 0.0468
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8549 (weeks )
Biowin4 (Primary Survey Model) : 3.6538 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4618
Biowin6 (MITI Non-Linear Model): 0.1919
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.4650
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): 8.51E-008 Pa (6.38E-010 mm Hg)
Log Koa (Koawin est ): 12.507
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 35.3
Octanol/air (Koa) model: 0.789
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.999
Mackay model : 1
Octanol/air (Koa) model: 0.984
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 115.6827 E-12 cm3/molecule-sec
Half-Life = 0.092 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.110 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 34.572498 E-17 cm3/molecule-sec
Half-Life = 0.033 Days (at 7E11 mol/cm3)
Half-Life = 47.733 Min
Fraction sorbed to airborne particulates (phi):
0.999 (Junge-Pankow, Mackay avg)
0.984 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 10.52 L/kg (MCI method)
Log Koc: 1.022 (MCI method)
Koc : 53.71 L/kg (Kow method)
Log Koc: 1.730 (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 = 0.644 (BCF = 4.406 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8833 days (HL = 0.1308 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.542 (BCF = 3.484)
Log BAF Arnot-Gobas method (upper trophic) = 0.542 (BAF = 3.484)
log Kow used: 1.48 (estimated)
Volatilization from Water:
Henry LC: 2.3E-013 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.231E+009 hours (1.763E+008 days)
Half-Life from Model Lake : 4.616E+010 hours (1.923E+009 days)
Removal In Wastewater Treatment:
Total removal: 1.97 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.87 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 0.00779 0.586 1000
Water 31.2 360 1000
Soil 68.7 720 1000
Sediment 0.071 3.24e+003 0
Persistence Time: 600 hr