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CAS Number: 19396-72-6
SMILES : CCCCCCC(Cc1ccccc1)O
CHEM : 1-phenyloctan-2-ol
MOL FOR: C14 H22 O1
MOL WT : 206.33
------------------------------ EPI SUMMARY (v4.00) --------------------------
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 v1.67 estimate) = 4.44
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 308.35 (Adapted Stein & Brown method)
Melting Pt (deg C): 56.50 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 4.03E-005 (Modified Grain method)
VP (Pa, 25 deg C) : 0.00537 (Modified Grain method)
Subcooled liquid VP: 7.89E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.0105 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 21.23
log Kow used: 4.44 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 17.996 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.58E-006 atm-m3/mole (1.60E-001 Pa-m3/mole)
Group Method: 1.34E-006 atm-m3/mole (1.36E-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: 5.154E-007 atm-m3/mole (5.222E-002 Pa-m3/mole)
VP: 4.03E-005 mm Hg (source: MPBPVP)
WS: 21.2 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 4.44 (KowWin est)
Log Kaw used: -4.190 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.630
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0992
Biowin2 (Non-Linear Model) : 0.9956
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1487 (weeks )
Biowin4 (Primary Survey Model) : 3.8849 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4417
Biowin6 (MITI Non-Linear Model): 0.5291
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1549
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): 0.0105 Pa (7.89E-005 mm Hg)
Log Koa (Koawin est ): 8.630
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000285
Octanol/air (Koa) model: 0.000105
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0102
Mackay model : 0.0223
Octanol/air (Koa) model: 0.00831
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 23.3748 E-12 cm3/molecule-sec
Half-Life = 0.458 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.491 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0163 (Junge-Pankow, Mackay avg)
0.00831 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1261 L/kg (MCI method)
Log Koc: 3.101 (MCI method)
Koc : 932.3 L/kg (Kow method)
Log Koc: 2.970 (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 = 2.341 (BCF = 219.1 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4118 days (HL = 0.3875 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.192 (BCF = 155.7)
Log BAF Arnot-Gobas method (upper trophic) = 2.192 (BAF = 155.7)
log Kow used: 4.44 (estimated)
Volatilization from Water:
Henry LC: 1.34E-006 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 629.1 hours (26.21 days)
Half-Life from Model Lake : 6983 hours (291 days)
Removal In Wastewater Treatment:
Total removal: 52.86 percent
Total biodegradation: 0.50 percent
Total sludge adsorption: 52.33 percent
Total to Air: 0.03 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.927 11 1000
Water 24.1 360 1000
Soil 73.9 720 1000
Sediment 1.04 3.24e+003 0
Persistence Time: 477 hr