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CAS Number: 935-67-1
SMILES : c(ccc1C(OC)(C)C)cc1
CHEM : BENZENE, (1-METHOXY-1-METHYLETHYL)-
MOL FOR: C10 H14 O1
MOL WT : 150.22
------------------------------ 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) = 2.65
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 191.57 (Adapted Stein & Brown method)
Melting Pt (deg C): -10.72 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.548 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 73.1 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 416.4
log Kow used: 2.65 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 871.19 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.23E-004 atm-m3/mole (1.24E+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: 2.601E-004 atm-m3/mole (2.636E+001 Pa-m3/mole)
VP: 0.548 mm Hg (source: MPBPVP)
WS: 416 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.65 (KowWin est)
Log Kaw used: -2.299 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 4.949
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.2728
Biowin2 (Non-Linear Model) : 0.0774
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6684 (weeks-months)
Biowin4 (Primary Survey Model) : 3.4727 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3766
Biowin6 (MITI Non-Linear Model): 0.2973
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.2531
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): 66.7 Pa (0.5 mm Hg)
Log Koa (Koawin est ): 4.949
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.5E-008
Octanol/air (Koa) model: 2.18E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 1.63E-006
Mackay model : 3.6E-006
Octanol/air (Koa) model: 1.75E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 6.0774 E-12 cm3/molecule-sec
Half-Life = 1.760 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 21.120 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
2.61E-006 (Junge-Pankow, Mackay avg)
1.75E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 263.7 L/kg (MCI method)
Log Koc: 2.421 (MCI method)
Koc : 199.7 L/kg (Kow method)
Log Koc: 2.300 (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 = 1.413 (BCF = 25.87 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.3945 days (HL = 0.4032 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.560 (BCF = 36.27)
Log BAF Arnot-Gobas method (upper trophic) = 1.560 (BAF = 36.27)
log Kow used: 2.65 (estimated)
Volatilization from Water:
Henry LC: 0.000123 atm-m3/mole (estimated by Bond SAR Method)
Half-Life from Model River: 7.085 hours
Half-Life from Model Lake : 180.1 hours (7.502 days)
Removal In Wastewater Treatment:
Total removal: 9.21 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.36 percent
Total to Air: 5.74 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 2.3 42.2 1000
Water 17 900 1000
Soil 80.4 1.8e+003 1000
Sediment 0.256 8.1e+003 0
Persistence Time: 821 hr