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CAS Number: 100288-36-6
SMILES : CC1C=C(C(C(C2C1CC(C2)(C)C)O)C(=O))C=O
CHEM :
MOL FOR: C15 H22 O3
MOL WT : 250.34
------------------------------ 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) = 1.72
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 364.09 (Adapted Stein & Brown method)
Melting Pt (deg C): 123.45 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.15E-007 (Modified Grain method)
VP (Pa, 25 deg C) : 2.87E-005 (Modified Grain method)
Subcooled liquid VP: 2.05E-006 mm Hg (25 deg C, Mod-Grain method)
: 0.000274 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2601
log Kow used: 1.72 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 7707.5 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Aldehydes (Poly)
Vinyl/Allyl Aldehydes
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.37E-012 atm-m3/mole (7.46E-007 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: 2.723E-011 atm-m3/mole (2.759E-006 Pa-m3/mole)
VP: 2.15E-007 mm Hg (source: MPBPVP)
WS: 2.6E+003 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: -9.521 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 11.241
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1724
Biowin2 (Non-Linear Model) : 1.0000
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6384 (weeks-months)
Biowin4 (Primary Survey Model) : 3.8558 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 1.1280
Biowin6 (MITI Non-Linear Model): 0.8911
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5247
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): 0.000273 Pa (2.05E-006 mm Hg)
Log Koa (Koawin est ): 11.241
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.011
Octanol/air (Koa) model: 0.0428
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.284
Mackay model : 0.468
Octanol/air (Koa) model: 0.774
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 111.0029 E-12 cm3/molecule-sec
Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.156 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 1.183000 E-17 cm3/molecule-sec
Half-Life = 0.969 Days (at 7E11 mol/cm3)
Half-Life = 23.249 Hrs
Fraction sorbed to airborne particulates (phi):
0.376 (Junge-Pankow, Mackay avg)
0.774 (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 : 10.15 L/kg (Kow method)
Log Koc: 1.006 (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 = 0.800 (BCF = 6.314 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.2192 days (HL = 1.657 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.803 (BCF = 6.351)
Log BAF Arnot-Gobas method (upper trophic) = 0.803 (BAF = 6.351)
log Kow used: 1.72 (estimated)
Volatilization from Water:
Henry LC: 7.37E-012 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.257E+008 hours (5.237E+006 days)
Half-Life from Model Lake : 1.371E+009 hours (5.713E+007 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 0.000126 2.1 1000
Water 35 900 1000
Soil 64.9 1.8e+003 1000
Sediment 0.0836 8.1e+003 0
Persistence Time: 1.15e+003 hr