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CAS Num: 000104-45-0
SMILES : O(c(ccc(c1)CCC)c1)C
CHEM : Benzene, 1-methoxy-4-propyl-
MOL FOR: C10 H14 O1
MOL WT : 150.22
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 3.60
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 211.38 (Adapted Stein & Brown method)
Melting Pt (deg C): 0.12 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.202 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 27 (Mean VP of Antoine & Grain methods)
BP (exp database): 211.5 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 63.36
log Kow used: 3.60 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 30.478 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.20E-004 atm-m3/mole (6.28E+001 Pa-m3/mole)
Group Method: 1.02E-002 atm-m3/mole (1.03E+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: 6.302E-004 atm-m3/mole (6.385E+001 Pa-m3/mole)
VP: 0.202 mm Hg (source: MPBPVP)
WS: 63.4 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.60 (KowWin est)
Log Kaw used: -1.596 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.196
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8626
Biowin2 (Non-Linear Model) : 0.9759
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7342 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6396 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4879
Biowin6 (MITI Non-Linear Model): 0.5832
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.3774
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): 24.9 Pa (0.187 mm Hg)
Log Koa (Koawin est ): 5.196
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 1.2E-007
Octanol/air (Koa) model: 3.85E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 4.35E-006
Mackay model : 9.63E-006
Octanol/air (Koa) model: 3.08E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 29.4932 E-12 cm3/molecule-sec
Half-Life = 0.363 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.352 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
6.99E-006 (Junge-Pankow, Mackay avg)
3.08E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 521 L/kg (MCI method)
Log Koc: 2.717 (MCI method)
Koc : 938.2 L/kg (Kow method)
Log Koc: 2.972 (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 = 2.045 (BCF = 110.8 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1095 days (HL = 1.287 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.376 (BCF = 237.6)
Log BAF Arnot-Gobas method (upper trophic) = 2.376 (BAF = 237.7)
log Kow used: 3.60 (estimated)
Volatilization from Water:
Henry LC: 0.0102 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 1.321 hours
Half-Life from Model Lake : 117.2 hours (4.883 days)
Removal In Wastewater Treatment:
Total removal: 81.54 percent
Total biodegradation: 0.07 percent
Total sludge adsorption: 9.86 percent
Total to Air: 71.61 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 5.03 8.7 1000
Water 43.5 900 1000
Soil 50.2 1.8e+003 1000
Sediment 1.25 8.1e+003 0
Persistence Time: 183 hr