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CAS Number: 152442-52-9
SMILES : CC1C2CC(C(=C)C3CCC(=C)C3C2OC1(=O))O
CHEM :
MOL FOR: C15 H20 O3
MOL WT : 248.32
------------------------------ 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) = 1.78
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 379.32 (Adapted Stein & Brown method)
Melting Pt (deg C): 121.95 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 8.09E-008 (Modified Grain method)
VP (Pa, 25 deg C) : 1.08E-005 (Modified Grain method)
Subcooled liquid VP: 7.44E-007 mm Hg (25 deg C, Mod-Grain method)
: 9.92E-005 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 2366
log Kow used: 1.78 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 44.602 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Esters
Vinyl/Allyl Alcohols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.27E-008 atm-m3/mole (1.29E-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: 1.117E-011 atm-m3/mole (1.132E-006 Pa-m3/mole)
VP: 8.09E-008 mm Hg (source: MPBPVP)
WS: 2.37E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.78 (KowWin est)
Log Kaw used: -6.285 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.065
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9622
Biowin2 (Non-Linear Model) : 0.9908
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9506 (weeks )
Biowin4 (Primary Survey Model) : 3.8479 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6373
Biowin6 (MITI Non-Linear Model): 0.2448
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6437
Ready Biodegradability Prediction: YES
Hydrocarbon Biodegradation (BioHCwin v1.01):
Structure incompatible with current estimation method!
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 9.92E-005 Pa (7.44E-007 mm Hg)
Log Koa (Koawin est ): 8.065
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.0302
Octanol/air (Koa) model: 2.85E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.522
Mackay model : 0.708
Octanol/air (Koa) model: 0.00228
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 124.0578 E-12 cm3/molecule-sec
Half-Life = 0.086 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.035 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 2.400000 E-17 cm3/molecule-sec
Half-Life = 0.477 Days (at 7E11 mol/cm3)
Half-Life = 11.460 Hrs
Fraction sorbed to airborne particulates (phi):
0.615 (Junge-Pankow, Mackay avg)
0.00228 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 261.5 L/kg (MCI method)
Log Koc: 2.417 (MCI method)
Koc : 27.08 L/kg (Kow method)
Log Koc: 1.433 (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 = 0.841 (BCF = 6.93 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7967 days (HL = 0.1597 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.781 (BCF = 6.033)
Log BAF Arnot-Gobas method (upper trophic) = 0.781 (BAF = 6.033)
log Kow used: 1.78 (estimated)
Volatilization from Water:
Henry LC: 1.27E-008 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.265E+004 hours (3027 days)
Half-Life from Model Lake : 7.927E+005 hours (3.303E+004 days)
Removal In Wastewater Treatment:
Total removal: 2.09 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.99 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 0.126 1.75 1000
Water 23.4 360 1000
Soil 76.2 720 1000
Sediment 0.274 3.24e+003 0
Persistence Time: 518 hr