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CAS Number: 31105-79-0
SMILES : CC1=CC2C(CCC(=C)C(CC1)OO)C(=C)C(=O)O2
CHEM :
MOL FOR: C15 H20 O4
MOL WT : 264.32
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 2.85
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 396.15 (Adapted Stein & Brown method)
Melting Pt (deg C): 142.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.74E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 8.98E-005 (Modified Grain method)
Subcooled liquid VP: 1.03E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00137 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 73.04
log Kow used: 2.85 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.988 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Acrylates
Peroxy Acids
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.05E-008 atm-m3/mole (4.10E-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: 3.209E-009 atm-m3/mole (3.252E-004 Pa-m3/mole)
VP: 6.74E-007 mm Hg (source: MPBPVP)
WS: 73 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.85 (KowWin est)
Log Kaw used: -5.781 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.631
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7959
Biowin2 (Non-Linear Model) : 0.9656
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7553 (weeks )
Biowin4 (Primary Survey Model) : 3.6953 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4171
Biowin6 (MITI Non-Linear Model): 0.1257
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1990
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): 0.00137 Pa (1.03E-005 mm Hg)
Log Koa (Koawin est ): 8.631
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00218
Octanol/air (Koa) model: 0.000105
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0731
Mackay model : 0.149
Octanol/air (Koa) model: 0.00833
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 172.2578 E-12 cm3/molecule-sec
Half-Life = 0.062 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.745 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 45.337502 E-17 cm3/molecule-sec
Half-Life = 0.025 Days (at 7E11 mol/cm3)
Half-Life = 36.399 Min
Fraction sorbed to airborne particulates (phi):
0.111 (Junge-Pankow, Mackay avg)
0.00833 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.016E+004 L/kg (MCI method)
Log Koc: 4.007 (MCI method)
Koc : 272.9 L/kg (Kow method)
Log Koc: 2.436 (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 = 1.545 (BCF = 35.05 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.2910 days (HL = 0.5117 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.738 (BCF = 54.7)
Log BAF Arnot-Gobas method (upper trophic) = 1.738 (BAF = 54.7)
log Kow used: 2.85 (estimated)
Volatilization from Water:
Henry LC: 4.05E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 2.35E+004 hours (979.4 days)
Half-Life from Model Lake : 2.566E+005 hours (1.069E+004 days)
Removal In Wastewater Treatment:
Total removal: 4.60 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 4.48 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 0.0395 0.431 1000
Water 22.2 360 1000
Soil 71 720 1000
Sediment 6.73 3.24e+003 0
Persistence Time: 503 hr