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CAS Number: 483-65-8
SMILES : c(ccc1c(ccc2C(C)C)c3c2)c(C)c1cc3
CHEM : PHENANTHRENE, 1-METHYL-7-(1-METHYLETHYL)-
MOL FOR: C18 H18
MOL WT : 234.34
------------------------------ 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) = 6.35
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 367.71 (Adapted Stein & Brown method)
Melting Pt (deg C): 117.44 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 2.64E-006 (Modified Grain method)
VP (Pa, 25 deg C) : 0.000352 (Modified Grain method)
MP (exp database): 101 deg C
BP (exp database): 390 deg C
Subcooled liquid VP: 1.45E-005 mm Hg (25 deg C, Mod-Grain method)
: 0.00194 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 0.00848
log Kow used: 6.35 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 0.015853 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 1.10E-004 atm-m3/mole (1.12E+001 Pa-m3/mole)
Group Method: 6.29E-005 atm-m3/mole (6.37E+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: 9.599E-005 atm-m3/mole (9.727E+000 Pa-m3/mole)
VP: 2.64E-006 mm Hg (source: MPBPVP)
WS: 0.00848 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 6.35 (KowWin est)
Log Kaw used: -2.347 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 8.697
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.7453
Biowin2 (Non-Linear Model) : 0.6975
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5316 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3726 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.1132
Biowin6 (MITI Non-Linear Model): 0.0648
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5396
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.7483
BioHC Half-Life (days) : 56.0186
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 0.00193 Pa (1.45E-005 mm Hg)
Log Koa (Koawin est ): 8.697
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 0.00155
Octanol/air (Koa) model: 0.000122
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 0.0531
Mackay model : 0.11
Octanol/air (Koa) model: 0.00968
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 41.7052 E-12 cm3/molecule-sec
Half-Life = 0.256 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 3.078 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
0.0818 (Junge-Pankow, Mackay avg)
0.00968 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 1.308E+005 L/kg (MCI method)
Log Koc: 5.117 (MCI method)
Koc : 3.242E+005 L/kg (Kow method)
Log Koc: 5.511 (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 = 4.517 (BCF = 3.285e+004 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 0.5068 days (HL = 3.212 days)
Log BCF Arnot-Gobas method (upper trophic) = 2.949 (BCF = 889.1)
Log BAF Arnot-Gobas method (upper trophic) = 3.264 (BAF = 1838)
log Kow used: 6.35 (estimated)
Volatilization from Water:
Henry LC: 6.29E-005 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 15.81 hours
Half-Life from Model Lake : 300.8 hours (12.54 days)
Removal In Wastewater Treatment:
Total removal: 93.19 percent
Total biodegradation: 0.77 percent
Total sludge adsorption: 92.39 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 0.179 6.16 1000
Water 7.01 900 1000
Soil 51 1.8e+003 1000
Sediment 41.8 8.1e+003 0
Persistence Time: 1.71e+003 hr