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CAS Num: 002785-87-7
SMILES : O(c(c(O)ccc1CCC)c1)C
CHEM : Phenol, 2-methoxy-4-propyl-
MOL FOR: C10 H14 O2
MOL WT : 166.22
------------------------------ 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) = 2.87
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 265.51 (Adapted Stein & Brown method)
Melting Pt (deg C): 61.64 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.00213 (Modified Grain method)
VP (Pa, 25 deg C) : 0.283 (Modified Grain method)
Subcooled liquid VP: 0.00467 mm Hg (25 deg C, Mod-Grain method)
: 0.622 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 228
log Kow used: 2.87 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 958.61 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.45E-008 atm-m3/mole (6.54E-003 Pa-m3/mole)
Group Method: 1.25E-006 atm-m3/mole (1.27E-001 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: 2.043E-006 atm-m3/mole (2.070E-001 Pa-m3/mole)
VP: 0.00213 mm Hg (source: MPBPVP)
WS: 228 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.87 (KowWin est)
Log Kaw used: -5.579 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.449
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9708
Biowin2 (Non-Linear Model) : 0.9877
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7553 (weeks )
Biowin4 (Primary Survey Model) : 3.6562 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4963
Biowin6 (MITI Non-Linear Model): 0.5603
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.5536
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): 0.623 Pa (0.00467 mm Hg)
Log Koa (Koawin est ): 8.449
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 4.82E-006
Octanol/air (Koa) model: 6.9E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.000174
Mackay model : 0.000385
Octanol/air (Koa) model: 0.00549
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 40.2203 E-12 cm3/molecule-sec
Half-Life = 0.266 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.191 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00028 (Junge-Pankow, Mackay avg)
0.00549 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 682.8 L/kg (MCI method)
Log Koc: 2.834 (MCI method)
Koc : 543.7 L/kg (Kow method)
Log Koc: 2.735 (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 = 1.559 (BCF = 36.21 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.8969 days (HL = 0.1268 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.486 (BCF = 30.61)
Log BAF Arnot-Gobas method (upper trophic) = 1.486 (BAF = 30.61)
log Kow used: 2.87 (estimated)
Volatilization from Water:
Henry LC: 1.25E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 605.2 hours (25.22 days)
Half-Life from Model Lake : 6710 hours (279.6 days)
Removal In Wastewater Treatment:
Total removal: 4.79 percent
Total biodegradation: 0.12 percent
Total sludge adsorption: 4.61 percent
Total to Air: 0.07 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.594 6.38 1000
Water 24.8 360 1000
Soil 74 720 1000
Sediment 0.632 3.24e+003 0
Persistence Time: 467 hr