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CAS Number: 66873-37-8
SMILES : CC1CCC2=C(CC3C(CC12)C(=C)C(=O)O3)C
CHEM :
MOL FOR: C15 H20 O2
MOL WT : 232.33
------------------------------ 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) = 3.37
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 348.76 (Adapted Stein & Brown method)
Melting Pt (deg C): 99.99 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.63E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00351 (Modified Grain method)
Subcooled liquid VP: 0.000141 mm Hg (25 deg C, Mod-Grain method)
: 0.0188 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 39.29
log Kow used: 3.37 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 3.4547 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.59E-004 atm-m3/mole (2.62E+001 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: 2.046E-007 atm-m3/mole (2.073E-002 Pa-m3/mole)
VP: 2.63E-005 mm Hg (source: MPBPVP)
WS: 39.3 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.37 (KowWin est)
Log Kaw used: -1.975 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.345
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8111
Biowin2 (Non-Linear Model) : 0.9779
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8260 (weeks )
Biowin4 (Primary Survey Model) : 3.7415 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5066
Biowin6 (MITI Non-Linear Model): 0.2295
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3795
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): 0.0188 Pa (0.000141 mm Hg)
Log Koa (Koawin est ): 5.345
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00016
Octanol/air (Koa) model: 5.43E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00573
Mackay model : 0.0126
Octanol/air (Koa) model: 4.35E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 141.1355 E-12 cm3/molecule-sec
Half-Life = 0.076 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.909 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 121.137497 E-17 cm3/molecule-sec
Half-Life = 0.009 Days (at 7E11 mol/cm3)
Half-Life = 13.623 Min
Fraction sorbed to airborne particulates (phi):
0.00917 (Junge-Pankow, Mackay avg)
4.35E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3255 L/kg (MCI method)
Log Koc: 3.513 (MCI method)
Koc : 529.1 L/kg (Kow method)
Log Koc: 2.724 (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 = 1.889 (BCF = 77.52 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0871 days (HL = 0.8182 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.157 (BCF = 143.4)
Log BAF Arnot-Gobas method (upper trophic) = 2.157 (BAF = 143.4)
log Kow used: 3.37 (estimated)
Volatilization from Water:
Henry LC: 0.000259 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.001 hours
Half-Life from Model Lake : 182.4 hours (7.598 days)
Removal In Wastewater Treatment:
Total removal: 19.72 percent
Total biodegradation: 0.15 percent
Total sludge adsorption: 9.69 percent
Total to Air: 9.88 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0298 0.202 1000
Water 18.5 360 1000
Soil 79.6 720 1000
Sediment 1.9 3.24e+003 0
Persistence Time: 428 hr