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CAS Number:
SMILES : CCCCCC(Cc1ccccc1)O
CHEM : 1-phenyl-2-heptanol
MOL FOR: C13 H20 O1
MOL WT : 192.30
------------------------------ 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) = 3.95
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 293.73 (Adapted Stein & Brown method)
Melting Pt (deg C): 46.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.000128 (Modified Grain method)
VP (Pa, 25 deg C) : 0.0171 (Modified Grain method)
Subcooled liquid VP: 0.000201 mm Hg (25 deg C, Mod-Grain method)
: 0.0269 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 65.75
log Kow used: 3.95 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 57.76 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.19E-006 atm-m3/mole (1.21E-001 Pa-m3/mole)
Group Method: 9.52E-007 atm-m3/mole (9.64E-002 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: 4.926E-007 atm-m3/mole (4.991E-002 Pa-m3/mole)
VP: 0.000128 mm Hg (source: MPBPVP)
WS: 65.8 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.95 (KowWin est)
Log Kaw used: -4.313 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.263
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.1059
Biowin2 (Non-Linear Model) : 0.9964
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 3.1797 (weeks )
Biowin4 (Primary Survey Model) : 3.9052 (days )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.4340
Biowin6 (MITI Non-Linear Model): 0.5230
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 0.1289
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): 0.0268 Pa (0.000201 mm Hg)
Log Koa (Koawin est ): 8.263
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.000112
Octanol/air (Koa) model: 4.5E-005
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.00403
Mackay model : 0.00888
Octanol/air (Koa) model: 0.00359
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.9617 E-12 cm3/molecule-sec
Half-Life = 0.487 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.844 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.00645 (Junge-Pankow, Mackay avg)
0.00359 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 692 L/kg (MCI method)
Log Koc: 2.840 (MCI method)
Koc : 499.5 L/kg (Kow method)
Log Koc: 2.699 (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 = 2.017 (BCF = 103.9 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.5509 days (HL = 0.2812 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.026 (BCF = 106.1)
Log BAF Arnot-Gobas method (upper trophic) = 2.026 (BAF = 106.1)
log Kow used: 3.95 (estimated)
Volatilization from Water:
Henry LC: 9.52E-007 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 854.3 hours (35.59 days)
Half-Life from Model Lake : 9435 hours (393.1 days)
Removal In Wastewater Treatment:
Total removal: 27.87 percent
Total biodegradation: 0.30 percent
Total sludge adsorption: 27.52 percent
Total to Air: 0.04 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.969 11.7 1000
Water 24.4 360 1000
Soil 74 720 1000
Sediment 0.629 3.24e+003 0
Persistence Time: 476 hr