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CAS Number: 4917-90-2
SMILES : c(cc(c1)C(C)CC)c(c1)OC
CHEM : BENZENE, 1-METHOXY-4-(1-METHYLPROPYL)-
MOL FOR: C11 H16 O1
MOL WT : 164.25
------------------------------ 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) = 4.02
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 219.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 0.48 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.138 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 18.4 (Mean VP of Antoine & Grain methods)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 24.09
log Kow used: 4.02 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 16.217 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 8.23E-004 atm-m3/mole (8.34E+001 Pa-m3/mole)
Group Method: 1.41E-002 atm-m3/mole (1.43E+003 Pa-m3/mole)
For Henry LC Comparison Purposes:
User-Entered Henry LC: not entered
Henrys LC [via VP/WSol estimate using User-Entered or Estimated values]:
HLC: 1.238E-003 atm-m3/mole (1.254E+002 Pa-m3/mole)
VP: 0.138 mm Hg (source: MPBPVP)
WS: 24.1 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.02 (KowWin est)
Log Kaw used: -1.473 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.493
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8559
Biowin2 (Non-Linear Model) : 0.9707
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7032 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6194 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4925
Biowin6 (MITI Non-Linear Model): 0.5836
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3383
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): 17.1 Pa (0.128 mm Hg)
Log Koa (Koawin est ): 5.493
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.76E-007
Octanol/air (Koa) model: 7.64E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 6.35E-006
Mackay model : 1.41E-005
Octanol/air (Koa) model: 6.11E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.5765 E-12 cm3/molecule-sec
Half-Life = 0.350 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.198 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
1.02E-005 (Junge-Pankow, Mackay avg)
6.11E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 852.9 L/kg (MCI method)
Log Koc: 2.931 (MCI method)
Koc : 1602 L/kg (Kow method)
Log Koc: 3.205 (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 = 2.320 (BCF = 209 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.3206 days (HL = 2.092 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.688 (BCF = 487.9)
Log BAF Arnot-Gobas method (upper trophic) = 2.689 (BAF = 489)
log Kow used: 4.02 (estimated)
Volatilization from Water:
Henry LC: 0.0141 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.361 hours
Half-Life from Model Lake : 122.3 hours (5.096 days)
Removal In Wastewater Treatment:
Total removal: 87.17 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 20.09 percent
Total to Air: 66.97 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 4.48 8.4 1000
Water 40.1 900 1000
Soil 53.6 1.8e+003 1000
Sediment 1.89 8.1e+003 0
Persistence Time: 198 hr