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CAS Number: 104-40-5
SMILES : Oc(ccc(c1)CCCCCCCCC)c1
CHEM : Phenol, 4-nonyl-
MOL FOR: C15 H24 O1
MOL WT : 220.36
------------------------------ EPI SUMMARY (v4.11) --------------------------
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) = 5.99
Log Kow (Exper. database match) = 5.76
Exper. Ref: ITOKAWA,H ET AL. (1989)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 324.47 (Adapted Stein & Brown method)
Melting Pt (deg C): 91.80 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000686 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0914 (Modified Grain method)
MP (exp database): 42 deg C
BP (exp database): 293-297 deg C
VP (exp database): 2.36E-05 mm Hg (3.15E-003 Pa) at 25 deg C
Subcooled liquid VP: 3.48E-005 mm Hg (25 deg C, exp database VP )
: 0.00463 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 1.57
log Kow used: 5.76 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 7 mg/L (25 deg C)
Exper. Ref: YALKOWSKY,SH & DANNENFELSER,RM (1992)
Water Sol (Exper. database match) = 6.35 mg/L (25 deg C)
Exper. Ref: SHIU,WY ET AL. (1990)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.6194 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Phenols
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.97E-006 atm-m3/mole (6.05E-001 Pa-m3/mole)
Group Method: 1.23E-005 atm-m3/mole (1.24E+000 Pa-m3/mole)
Exper Database: 3.40E-05 atm-m3/mole (3.45E+000 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: 1.267E-004 atm-m3/mole (1.284E+001 Pa-m3/mole)
VP: 0.000686 mm Hg (source: MPBPVP)
WS: 1.57 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.76 (exp database)
Log Kaw used: -2.857 (exp database)
Log Koa (KOAWIN v1.10 estimate): 8.617
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.9215
Biowin2 (Non-Linear Model) : 0.9612
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.9921 (weeks )
Biowin4 (Primary Survey Model) : 3.7700 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4443
Biowin6 (MITI Non-Linear Model): 0.5086
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1979
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): 0.00464 Pa (3.48E-005 mm Hg)
Log Koa (Koawin est ): 8.617
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000647
Octanol/air (Koa) model: 0.000102
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0228
Mackay model : 0.0492
Octanol/air (Koa) model: 0.00806
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 51.6864 E-12 cm3/molecule-sec
Half-Life = 0.207 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.483 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Reaction With Nitrate Radicals May Be Important!
Fraction sorbed to airborne particulates (phi):
0.036 (Junge-Pankow, Mackay avg)
0.00806 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 3.826E+004 L/kg (MCI method)
Log Koc: 4.583 (MCI method)
Koc : 1.897E+004 L/kg (Kow method)
Log Koc: 4.278 (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 = 2.093 (BCF = 123.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.1233 days (HL = 1.328 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.344 (BCF = 221)
Log BAF Arnot-Gobas method (upper trophic) = 2.349 (BAF = 223.4)
log Kow used: 5.76 (expkow database)
Volatilization from Water:
Henry LC: 3.4E-005 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 27.08 hours (1.128 days)
Half-Life from Model Lake : 419.9 hours (17.49 days)
Removal In Wastewater Treatment:
Total removal: 90.82 percent
Total biodegradation: 0.76 percent
Total sludge adsorption: 89.99 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 0.439 4.97 1000
Water 17.7 360 1000
Soil 63.3 720 1000
Sediment 18.6 3.24e+003 0
Persistence Time: 547 hr