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CAS Num: 030364-38-6
SMILES : c12C=CCC(C)(C)c1ccc(C)c2
CHEM :
MOL FOR: C13 H16
MOL WT : 172.27
------------------------------ EPI SUMMARY (v4.00) --------------------------
Physical Property Inputs:
Water Solubility (mg/L): ------
Vapor Pressure (mm Hg) : ------
Henry LC (atm-m3/mole) : ------
Log Kow (octanol-water): ------
Boiling Point (deg C) : ------
Melting Point (deg C) : ------
Log Octanol-Water Partition Coef (SRC):
Log Kow (KOWWIN v1.67 estimate) = 5.16
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.43):
Boiling Pt (deg C): 245.28 (Adapted Stein & Brown method)
Melting Pt (deg C): 41.60 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.024 (Modified Grain method)
VP (Pa, 25 deg C) : 3.19 (Modified Grain method)
Subcooled liquid VP: 0.0339 mm Hg (25 deg C, Mod-Grain method)
: 4.52 Pa (25 deg C, Mod-Grain method)
Water Solubility Estimate from Log Kow (WSKOW v1.41):
Water Solubility at 25 deg C (mg/L): 2.348
log Kow used: 5.16 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 1.8062 mg/L
ECOSAR Class Program (ECOSAR v1.00):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 4.10E-003 atm-m3/mole (4.15E+002 Pa-m3/mole)
Group Method: 6.29E-004 atm-m3/mole (6.37E+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: 2.317E-003 atm-m3/mole (2.348E+002 Pa-m3/mole)
VP: 0.024 mm Hg (source: MPBPVP)
WS: 2.35 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 5.16 (KowWin est)
Log Kaw used: -0.776 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.936
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.5363
Biowin2 (Non-Linear Model) : 0.3581
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.5315 (weeks-months)
Biowin4 (Primary Survey Model) : 3.3772 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.3663
Biowin6 (MITI Non-Linear Model): 0.2595
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): -0.5824
Ready Biodegradability Prediction: NO
Hydrocarbon Biodegradation (BioHCwin v1.01):
LOG BioHC Half-Life (days) : 1.8791
BioHC Half-Life (days) : 75.6925
Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
Vapor pressure (liquid/subcooled): 4.52 Pa (0.0339 mm Hg)
Log Koa (Koawin est ): 5.936
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 6.64E-007
Octanol/air (Koa) model: 2.12E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 2.4E-005
Mackay model : 5.31E-005
Octanol/air (Koa) model: 1.69E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 63.7605 E-12 cm3/molecule-sec
Half-Life = 0.168 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 2.013 Hrs
Ozone Reaction:
OVERALL Ozone Rate Constant = 13.650000 E-17 cm3/molecule-sec
Half-Life = 0.084 Days (at 7E11 mol/cm3)
Half-Life = 2.015 Hrs
Fraction sorbed to airborne particulates (phi):
3.85E-005 (Junge-Pankow, Mackay avg)
1.69E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 5980 L/kg (MCI method)
Log Koc: 3.777 (MCI method)
Koc : 3.006E+004 L/kg (Kow method)
Log Koc: 4.478 (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 = 3.072 (BCF = 1181 L/kg wet-wt)
Log Biotransformation Half-life (HL) = 1.0529 days (HL = 11.29 days)
Log BCF Arnot-Gobas method (upper trophic) = 3.506 (BCF = 3209)
Log BAF Arnot-Gobas method (upper trophic) = 3.730 (BAF = 5368)
log Kow used: 5.16 (estimated)
Volatilization from Water:
Henry LC: 0.000629 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 2.561 hours
Half-Life from Model Lake : 138 hours (5.75 days)
Removal In Wastewater Treatment:
Total removal: 83.31 percent
Total biodegradation: 0.67 percent
Total sludge adsorption: 79.45 percent
Total to Air: 3.18 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.103 1.34 1000
Water 9.86 900 1000
Soil 86.7 1.8e+003 1000
Sediment 3.39 8.1e+003 0
Persistence Time: 950 hr