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CAS Number: 64742-94-5
SMILES : c12ccccc1cccc2
CHEM : Solvent naphtha (petroleum), heavy arom.
MOL FOR: C10 H8
MOL WT : 128.18
------------------------------ 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) = 3.17
Log Kow (Exper. database match) = 3.30
Exper. Ref: HANSCH,C ET AL. (1995)
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 231.64 (Adapted Stein & Brown method)
Melting Pt (deg C): 5.01 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0404 (Modified Grain method)
VP (Pa, 25 deg C) : 5.38 (Modified Grain method)
MP (exp database): 80.2 deg C
BP (exp database): 217.9 deg C
VP (exp database): 8.50E-02 mm Hg (1.13E+001 Pa) at 25 deg C
Subcooled liquid VP: 0.299 mm Hg (25 deg C, exp database VP )
: 39.8 Pa (25 deg C, exp database VP )
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 142.1
log Kow used: 3.30 (expkow database)
no-melting pt equation used
Water Sol (Exper. database match) = 31 mg/L (25 deg C)
Exper. Ref: PEARLMAN,RS ET AL. (1984)
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 38.923 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 5.26E-004 atm-m3/mole (5.33E+001 Pa-m3/mole)
Group Method: 3.70E-004 atm-m3/mole (3.75E+001 Pa-m3/mole)
Exper Database: 4.40E-04 atm-m3/mole (4.46E+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: 4.795E-005 atm-m3/mole (4.859E+000 Pa-m3/mole)
VP: 0.0404 mm Hg (source: MPBPVP)
WS: 142 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.30 (exp database)
Log Kaw used: -1.745 (exp database)
Log Koa (KOAWIN v1.10 estimate): 5.045
Log Koa (experimental database): 5.190
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 1.0057
Biowin2 (Non-Linear Model) : 0.9998
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.3300 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3200 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3966
Biowin6 (MITI Non-Linear Model): 0.4468
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.1909
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 0.7451
BioHC Half-Life (days) : 5.5599
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 39.9 Pa (0.299 mm Hg)
Log Koa (Exp database): 5.190
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 7.53E-008
Octanol/air (Koa) model: 3.8E-008
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.72E-006
Mackay model : 6.02E-006
Octanol/air (Koa) model: 3.04E-006
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 21.6000 E-12 cm3/molecule-sec
Half-Life = 0.495 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 5.942 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
4.37E-006 (Junge-Pankow, Mackay avg)
3.04E-006 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1544 L/kg (MCI method)
Log Koc: 3.189 (MCI method)
Koc : 730.6 L/kg (Kow method)
Log Koc: 2.864 (Kow method)
Experimental Log Koc: 2.96 (database)
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 = 1.844 (BCF = 69.88 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.6560 days (HL = 4.529 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.249 (BCF = 177.2)
Log BAF Arnot-Gobas method (upper trophic) = 2.249 (BAF = 177.4)
log Kow used: 3.30 (expkow database)
Volatilization from Water:
Henry LC: 0.00044 atm-m3/mole (Henry experimental database)
Half-Life from Model River: 2.662 hours
Half-Life from Model Lake : 124 hours (5.165 days)
Removal In Wastewater Treatment:
Total removal: 23.60 percent
Total biodegradation: 0.13 percent
Total sludge adsorption: 8.33 percent
Total to Air: 15.14 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.889 11.9 1000
Water 11.5 900 1000
Soil 86.6 1.8e+003 1000
Sediment 0.998 8.1e+003 0
Persistence Time: 873 hr