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CAS Number: 1987-50-4
SMILES : Oc(ccc(c1)CCCCCCC)c1
CHEM : Phenol, 4-heptyl-
MOL FOR: C13 H20 O1
MOL WT : 192.30
------------------------------ EPI SUMMARY (v4.10) --------------------------
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) = 5.01
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 296.48 (Adapted Stein & Brown method)
Melting Pt (deg C): 73.39 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000279 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0372 (Modified Grain method)
Subcooled liquid VP: 0.000801 mm Hg (25 deg C, Mod-Grain method)
: 0.107 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 9.645
log Kow used: 5.01 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 16.759 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 3.39E-006 atm-m3/mole (3.43E-001 Pa-m3/mole)
Group Method: 6.14E-006 atm-m3/mole (6.23E-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: 7.319E-006 atm-m3/mole (7.416E-001 Pa-m3/mole)
VP: 0.000279 mm Hg (source: MPBPVP)
WS: 9.64 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.01 (KowWin est)
Log Kaw used: -3.858 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.868
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9349
Biowin2 (Non-Linear Model) : 0.9736
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.0541 (weeks )
Biowin4 (Primary Survey Model) : 3.8105 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4289
Biowin6 (MITI Non-Linear Model): 0.4963
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1459
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): 0.107 Pa (0.000801 mm Hg)
Log Koa (Koawin est ): 8.868
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 2.81E-005
Octanol/air (Koa) model: 0.000181
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00101
Mackay model : 0.00224
Octanol/air (Koa) model: 0.0143
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 48.8603 E-12 cm3/molecule-sec
Half-Life = 0.219 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.627 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.00163 (Junge-Pankow, Mackay avg)
0.0143 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.152E+004 L/kg (MCI method)
Log Koc: 4.061 (MCI method)
Koc : 7297 L/kg (Kow method)
Log Koc: 3.863 (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 = 2.970 (BCF = 934.2 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.0847 days (HL = 0.8229 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.520 (BCF = 331)
Log BAF Arnot-Gobas method (upper trophic) = 2.521 (BAF = 332.2)
log Kow used: 5.01 (estimated)
Volatilization from Water:
Henry LC: 6.14E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 133.6 hours (5.569 days)
Half-Life from Model Lake : 1574 hours (65.59 days)
Removal In Wastewater Treatment:
Total removal: 78.04 percent
Total biodegradation: 0.68 percent
Total sludge adsorption: 77.30 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 0.48 5.25 1000
Water 22 360 1000
Soil 70 720 1000
Sediment 7.5 3.24e+003 0
Persistence Time: 496 hr