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CAS Number: 38273-56-2
SMILES : CC1(CCCC2(C1=CC(=O)O2)C)C
CHEM : (7aR)-4,4,7a-trimethyl-6,7-dihydro-5H-1-benzofuran-2-one
MOL FOR: C11 H16 O2
MOL WT : 180.25
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 2.30
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 285.66 (Adapted Stein & Brown method)
Melting Pt (deg C): 64.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00177 (Modified Grain method)
VP (Pa, 25 deg C) : 0.236 (Modified Grain method)
Subcooled liquid VP: 0.00416 mm Hg (25 deg C, Mod-Grain method)
: 0.555 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 600.6
log Kow used: 2.30 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 174.03 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Acrylates
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.82E-004 atm-m3/mole (1.84E+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: 6.990E-007 atm-m3/mole (7.082E-002 Pa-m3/mole)
VP: 0.00177 mm Hg (source: MPBPVP)
WS: 601 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.30 (KowWin est)
Log Kaw used: -2.128 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.428
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.4681
Biowin2 (Non-Linear Model) : 0.7469
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5168 (weeks-months)
Biowin4 (Primary Survey Model) : 3.5098 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.7215
Biowin6 (MITI Non-Linear Model): 0.7962
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.3328
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): 0.555 Pa (0.00416 mm Hg)
Log Koa (Koawin est ): 4.428
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 5.41E-006
Octanol/air (Koa) model: 6.58E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000195
Mackay model : 0.000433
Octanol/air (Koa) model: 5.26E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 35.1560 E-12 cm3/molecule-sec
Half-Life = 0.304 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.651 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 0.175000 E-17 cm3/molecule-sec
Half-Life = 6.549 Days (at 7E11 mol/cm3)
Fraction sorbed to airborne particulates (phi):
0.000314 (Junge-Pankow, Mackay avg)
5.26E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 250.9 L/kg (MCI method)
Log Koc: 2.399 (MCI method)
Koc : 135.4 L/kg (Kow method)
Log Koc: 2.132 (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 v3.00):
Log BCF from regression-based method = 1.182 (BCF = 15.21 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8803 days (HL = 0.1317 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.159 (BCF = 14.41)
Log BAF Arnot-Gobas method (upper trophic) = 1.159 (BAF = 14.41)
log Kow used: 2.30 (estimated)
Volatilization from Water:
Henry LC: 0.000182 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 5.689 hours
Half-Life from Model Lake : 174.6 hours (7.277 days)
Removal In Wastewater Treatment:
Total removal: 10.57 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 2.39 percent
Total to Air: 8.09 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.671 6.98 1000
Water 17.1 900 1000
Soil 82 1.8e+003 1000
Sediment 0.246 8.1e+003 0
Persistence Time: 740 hr