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CAS Number: 494-90-6
SMILES : C1C(C)Cc2c(C)coc2C1
CHEM : Benzofuran, 4,5,6,7-tetrahydro-3,6-dimethyl-
MOL FOR: C10 H14 O1
MOL WT : 150.22
------------------------------ 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) = 4.29
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 201.30 (Adapted Stein & Brown method)
Melting Pt (deg C): 14.19 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0805 (Modified Grain method)
VP (Pa, 25 deg C) : 10.7 (Modified Grain method)
MP (exp database): 86 deg C
Subcooled liquid VP: 0.31 mm Hg (25 deg C, Mod-Grain method)
: 41.3 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 16.36
log Kow used: 4.29 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 47.144 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 7.45E-003 atm-m3/mole (7.55E+002 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: 9.726E-004 atm-m3/mole (9.855E+001 Pa-m3/mole)
VP: 0.0805 mm Hg (source: MPBPVP)
WS: 16.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.29 (KowWin est)
Log Kaw used: -0.516 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.806
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8400
Biowin2 (Non-Linear Model) : 0.9313
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6426 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4254 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.2361
Biowin6 (MITI Non-Linear Model): 0.1815
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.0348
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): 41.3 Pa (0.31 mm Hg)
Log Koa (Koawin est ): 4.806
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.26E-008
Octanol/air (Koa) model: 1.57E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.62E-006
Mackay model : 5.81E-006
Octanol/air (Koa) model: 1.26E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 163.8823 E-12 cm3/molecule-sec
Half-Life = 0.065 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.783 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
4.21E-006 (Junge-Pankow, Mackay avg)
1.26E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 2226 L/kg (MCI method)
Log Koc: 3.347 (MCI method)
Koc : 5283 L/kg (Kow method)
Log Koc: 3.723 (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 = 2.499 (BCF = 315.4 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.0817 days (HL = 1.207 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.609 (BCF = 406.8)
Log BAF Arnot-Gobas method (upper trophic) = 2.610 (BAF = 407.4)
log Kow used: 4.29 (estimated)
Volatilization from Water:
Henry LC: 0.00745 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 1.347 hours
Half-Life from Model Lake : 117.5 hours (4.894 days)
Removal In Wastewater Treatment:
Total removal: 81.72 percent
Total biodegradation: 0.20 percent
Total sludge adsorption: 32.13 percent
Total to Air: 49.39 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.363 1.57 1000
Water 18.1 900 1000
Soil 79.2 1.8e+003 1000
Sediment 2.29 8.1e+003 0
Persistence Time: 441 hr