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CAS Number: 15569-50-3
SMILES : CC12CC3C(CC1C(=C)C(=O)C=C2)C(=C)C(=O)O3
CHEM :
MOL FOR: C15 H16 O3
MOL WT : 244.29
------------------------------ 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) = 1.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 374.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 126.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 3.34E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000446 (Modified Grain method)
Subcooled liquid VP: 3.44E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00458 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 865.7
log Kow used: 1.72 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 5.7703 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Vinyl/Allyl Ketones
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.77E-008 atm-m3/mole (1.80E-003 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: 1.240E-009 atm-m3/mole (1.257E-004 Pa-m3/mole)
VP: 3.34E-006 mm Hg (source: MPBPVP)
WS: 866 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.72 (KowWin est)
Log Kaw used: -6.140 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 7.860
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6283
Biowin2 (Non-Linear Model) : 0.8089
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5649 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5486 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6288
Biowin6 (MITI Non-Linear Model): 0.3606
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3606
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): 0.00459 Pa (3.44E-005 mm Hg)
Log Koa (Koawin est ): 7.860
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000654
Octanol/air (Koa) model: 1.78E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0231
Mackay model : 0.0497
Octanol/air (Koa) model: 0.00142
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 58.0723 E-12 cm3/molecule-sec
Half-Life = 0.184 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.210 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.450000 E-17 cm3/molecule-sec
Half-Life = 0.468 Days (at 7E11 mol/cm3)
Half-Life = 11.226 Hrs
Fraction sorbed to airborne particulates (phi):
0.0364 (Junge-Pankow, Mackay avg)
0.00142 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 366.3 L/kg (MCI method)
Log Koc: 2.564 (MCI method)
Koc : 101.5 L/kg (Kow method)
Log Koc: 2.006 (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 = 0.801 (BCF = 6.328 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1580 days (HL = 0.0695 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.654 (BCF = 4.512)
Log BAF Arnot-Gobas method (upper trophic) = 0.654 (BAF = 4.512)
log Kow used: 1.72 (estimated)
Volatilization from Water:
Henry LC: 1.77E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.17E+004 hours (2154 days)
Half-Life from Model Lake : 5.642E+005 hours (2.351E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.06 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.96 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 0.0703 3.17 1000
Water 16.3 900 1000
Soil 83.2 1.8e+003 1000
Sediment 0.334 8.1e+003 0
Persistence Time: 1.3e+003 hr