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CAS Num: 082654-98-6
SMILES : Oc1ccc(cc1OC)COCCCC
CHEM : Phenol, 4-(butoxymethyl)-2-methoxy-
MOL FOR: C12 H18 O3
MOL WT : 210.28
------------------------------ 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) = 2.59
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 312.01 (Adapted Stein & Brown method)
Melting Pt (deg C): 94.67 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 6.92E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00922 (Modified Grain method)
Subcooled liquid VP: 0.000327 mm Hg (25 deg C, Mod-Grain method)
: 0.0436 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 236.4
log Kow used: 2.59 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1924.4 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.00E-009 atm-m3/mole (1.02E-004 Pa-m3/mole)
Group Method: 1.73E-009 atm-m3/mole (1.75E-004 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: 8.099E-008 atm-m3/mole (8.207E-003 Pa-m3/mole)
VP: 6.92E-005 mm Hg (source: MPBPVP)
WS: 236 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 2.59 (KowWin est)
Log Kaw used: -7.388 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 9.978
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.6562
Biowin2 (Non-Linear Model) : 0.8312
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0224 (weeks )
Biowin4 (Primary Survey Model) : 3.9205 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4655
Biowin6 (MITI Non-Linear Model): 0.4310
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1450
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): 0.0436 Pa (0.000327 mm Hg)
Log Koa (Koawin est ): 9.978
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.88E-005
Octanol/air (Koa) model: 0.00233
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00248
Mackay model : 0.00547
Octanol/air (Koa) model: 0.157
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 55.7976 E-12 cm3/molecule-sec
Half-Life = 0.192 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.300 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00398 (Junge-Pankow, Mackay avg)
0.157 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 555.4 L/kg (MCI method)
Log Koc: 2.745 (MCI method)
Koc : 308.9 L/kg (Kow method)
Log Koc: 2.490 (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 = 1.378 (BCF = 23.86 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -1.2130 days (HL = 0.06124 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.171 (BCF = 14.82)
Log BAF Arnot-Gobas method (upper trophic) = 1.171 (BAF = 14.82)
log Kow used: 2.59 (estimated)
Volatilization from Water:
Henry LC: 1.73E-009 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 4.908E+005 hours (2.045E+004 days)
Half-Life from Model Lake : 5.354E+006 hours (2.231E+005 days)
Removal In Wastewater Treatment:
Total removal: 3.38 percent
Total biodegradation: 0.10 percent
Total sludge adsorption: 3.27 percent
Total to Air: 0.00 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.0284 4.6 1000
Water 17.2 360 1000
Soil 82.4 720 1000
Sediment 0.368 3.24e+003 0
Persistence Time: 745 hr