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CAS Num: 006766-82-1
SMILES : Oc1c(cc(cc1OC)CCC)OC
CHEM : Phenol, 2,6-dimethoxy-4-propyl-
MOL FOR: C11 H16 O3
MOL WT : 196.25
------------------------------ 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) = 2.69
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 297.62 (Adapted Stein & Brown method)
Melting Pt (deg C): 82.14 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000213 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0285 (Modified Grain method)
Subcooled liquid VP: 0.00075 mm Hg (25 deg C, Mod-Grain method)
: 0.1 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 229.6
log Kow used: 2.69 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 532.56 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.82E-009 atm-m3/mole (3.87E-004 Pa-m3/mole)
Group Method: 1.02E-006 atm-m3/mole (1.03E-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: 2.396E-007 atm-m3/mole (2.427E-002 Pa-m3/mole)
VP: 0.000213 mm Hg (source: MPBPVP)
WS: 230 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.69 (KowWin est)
Log Kaw used: -6.806 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.496
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0884
Biowin2 (Non-Linear Model) : 0.9980
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.6308 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6900 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5944
Biowin6 (MITI Non-Linear Model): 0.6451
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.7475
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): 0.1 Pa (0.00075 mm Hg)
Log Koa (Koawin est ): 9.496
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 3E-005
Octanol/air (Koa) model: 0.000769
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00108
Mackay model : 0.00239
Octanol/air (Koa) model: 0.058
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 204.2641 E-12 cm3/molecule-sec
Half-Life = 0.052 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 0.628 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00174 (Junge-Pankow, Mackay avg)
0.058 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 446.4 L/kg (MCI method)
Log Koc: 2.650 (MCI method)
Koc : 491.7 L/kg (Kow method)
Log Koc: 2.692 (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 = 1.443 (BCF = 27.75 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.1184 days (HL = 0.07615 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.273 (BCF = 18.77)
Log BAF Arnot-Gobas method (upper trophic) = 1.273 (BAF = 18.77)
log Kow used: 2.69 (estimated)
Volatilization from Water:
Henry LC: 1.02E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 805.5 hours (33.56 days)
Half-Life from Model Lake : 8905 hours (371.1 days)
Removal In Wastewater Treatment:
Total removal: 3.82 percent
Total biodegradation: 0.11 percent
Total sludge adsorption: 3.66 percent
Total to Air: 0.06 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0592 1.26 1000
Water 19.5 900 1000
Soil 80 1.8e+003 1000
Sediment 0.482 8.1e+003 0
Persistence Time: 1.01e+003 hr