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CAS Number: 74410-10-9
SMILES : CC1COC2C1CCC(=C2)C
CHEM : (3S,3aS,7aR)-3,6-dimethyl-2,3,3a,4,5,7a-hexahydro-1-benzofuran
MOL FOR: C10 H16 O1
MOL WT : 152.24
------------------------------ 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) = 3.05
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 198.59 (Adapted Stein & Brown method)
Melting Pt (deg C): -3.74 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.553 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 73.8 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 184.4
log Kow used: 3.05 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 570.85 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Vinyl/Allyl Ethers
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 2.11E-004 atm-m3/mole (2.14E+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: 6.007E-004 atm-m3/mole (6.087E+001 Pa-m3/mole)
VP: 0.553 mm Hg (source: MPBPVP)
WS: 184 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.05 (KowWin est)
Log Kaw used: -2.064 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.114
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.3277
Biowin2 (Non-Linear Model) : 0.0703
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.8541 (weeks )
Biowin4 (Primary Survey Model) : 3.6184 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3642
Biowin6 (MITI Non-Linear Model): 0.1697
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1045
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): 67.7 Pa (0.508 mm Hg)
Log Koa (Koawin est ): 5.114
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.43E-008
Octanol/air (Koa) model: 3.19E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.6E-006
Mackay model : 3.54E-006
Octanol/air (Koa) model: 2.55E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 111.2214 E-12 cm3/molecule-sec
Half-Life = 0.096 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 1.154 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):
2.57E-006 (Junge-Pankow, Mackay avg)
2.55E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 299.2 L/kg (MCI method)
Log Koc: 2.476 (MCI method)
Koc : 332.3 L/kg (Kow method)
Log Koc: 2.522 (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 = 1.679 (BCF = 47.77 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5499 days (HL = 3.547 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.045 (BCF = 110.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.045 (BAF = 111)
log Kow used: 3.05 (estimated)
Volatilization from Water:
Henry LC: 0.000211 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 4.683 hours
Half-Life from Model Lake : 154.5 hours (6.439 days)
Removal In Wastewater Treatment:
Total removal: 14.61 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 5.71 percent
Total to Air: 8.78 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0873 0.501 1000
Water 21.9 360 1000
Soil 77.7 720 1000
Sediment 0.285 3.24e+003 0
Persistence Time: 384 hr