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CAS Number: 182699-77-0
SMILES : CC1C2CCC(=CC2OC1(=O))C
CHEM : (3R,3aR,7aS)-3,6-dimethyl-3a,4,5,7a-tetrahydro-3H-1-benzofuran-2-one
MOL FOR: C10 H14 O2
MOL WT : 166.22
------------------------------ 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) = 1.81
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 281.99 (Adapted Stein & Brown method)
Melting Pt (deg C): 22.52 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00505 (Modified Grain method)
VP (Pa, 25 deg C) : 0.673 (Modified Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 1834
log Kow used: 1.81 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 267.1 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Esters
Vinyl/Allyl Esters
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.57E-004 atm-m3/mole (2.61E+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: 6.022E-007 atm-m3/mole (6.102E-002 Pa-m3/mole)
VP: 0.00505 mm Hg (source: MPBPVP)
WS: 1.83E+003 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 1.81 (KowWin est)
Log Kaw used: -1.979 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 3.789
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8426
Biowin2 (Non-Linear Model) : 0.9912
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9721 (weeks )
Biowin4 (Primary Survey Model) : 3.8369 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.6452
Biowin6 (MITI Non-Linear Model): 0.5806
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.6536
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): 0.673 Pa (0.00505 mm Hg)
Log Koa (Koawin est ): 3.789
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.46E-006
Octanol/air (Koa) model: 1.51E-009
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000161
Mackay model : 0.000356
Octanol/air (Koa) model: 1.21E-007
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 94.9925 E-12 cm3/molecule-sec
Half-Life = 0.113 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.351 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 43.000000 E-17 cm3/molecule-sec
Half-Life = 0.027 Days (at 7E11 mol/cm3)
Half-Life = 38.378 Min
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.000259 (Junge-Pankow, Mackay avg)
1.21E-007 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 183.9 L/kg (MCI method)
Log Koc: 2.265 (MCI method)
Koc : 72.56 L/kg (Kow method)
Log Koc: 1.861 (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 = 0.859 (BCF = 7.231 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.7015 days (HL = 0.1989 days)
Log BCF Arnot-Gobas method (upper trophic) = 0.818 (BCF = 6.577)
Log BAF Arnot-Gobas method (upper trophic) = 0.818 (BAF = 6.577)
log Kow used: 1.81 (estimated)
Volatilization from Water:
Henry LC: 0.000257 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.253 hours
Half-Life from Model Lake : 154.5 hours (6.437 days)
Removal In Wastewater Treatment:
Total removal: 12.70 percent
Total biodegradation: 0.09 percent
Total sludge adsorption: 1.83 percent
Total to Air: 10.78 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.106 0.517 1000
Water 23.5 360 1000
Soil 76.1 720 1000
Sediment 0.211 3.24e+003 0
Persistence Time: 351 hr