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CAS Number: 588-63-6
SMILES : O(c(cccc1)c1)CCCBr
CHEM : Benzene, (3-bromopropoxy)-
MOL FOR: C9 H11 Br1 O1
MOL WT : 215.09
------------------------------ 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) = 3.40
Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPVP v1.43):
Boiling Pt (deg C): 252.58 (Adapted Stein & Brown method)
Melting Pt (deg C): 30.15 (Mean or Weighted MP)
VP(mm Hg,25 deg C): 0.0237 (Mean VP of Antoine & Grain methods)
VP (Pa, 25 deg C) : 3.16 (Mean VP of Antoine & Grain methods)
MP (exp database): 10.7 deg C
Water Solubility Estimate from Log Kow (WSKOW v1.42):
Water Solubility at 25 deg C (mg/L): 45.66
log Kow used: 3.40 (estimated)
no-melting pt equation used
Water Sol Estimate from Fragments:
Wat Sol (v1.01 est) = 24.024 mg/L
ECOSAR Class Program (ECOSAR v1.11):
Class(es) found:
Neutral Organics
Henrys Law Constant (25 deg C) [HENRYWIN v3.20]:
Bond Method : 6.47E-005 atm-m3/mole (6.56E+000 Pa-m3/mole)
Group Method: 1.58E-004 atm-m3/mole (1.60E+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: 1.469E-004 atm-m3/mole (1.488E+001 Pa-m3/mole)
VP: 0.0237 mm Hg (source: MPBPVP)
WS: 45.7 mg/L (source: WSKOWWIN)
Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
Log Kow used: 3.40 (KowWin est)
Log Kaw used: -2.578 (HenryWin est)
Log Koa (KOAWIN v1.10 estimate): 5.978
Log Koa (experimental database): None
Probability of Rapid Biodegradation (BIOWIN v4.10):
Biowin1 (Linear Model) : 0.8590
Biowin2 (Non-Linear Model) : 0.3914
Expert Survey Biodegradation Results:
Biowin3 (Ultimate Survey Model): 2.7167 (weeks-months)
Biowin4 (Primary Survey Model) : 3.6548 (days-weeks )
MITI Biodegradation Probability:
Biowin5 (MITI Linear Model) : 0.5536
Biowin6 (MITI Non-Linear Model): 0.2635
Anaerobic Biodegradation Probability:
Biowin7 (Anaerobic Linear Model): 1.1922
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): 3.11 Pa (0.0233 mm Hg)
Log Koa (Koawin est ): 5.978
Kp (particle/gas partition coef. (m3/ug)):
Mackay model : 9.66E-007
Octanol/air (Koa) model: 2.33E-007
Fraction sorbed to airborne particulates (phi):
Junge-Pankow model : 3.49E-005
Mackay model : 7.72E-005
Octanol/air (Koa) model: 1.87E-005
Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
Hydroxyl Radicals Reaction:
OVERALL OH Rate Constant = 30.3372 E-12 cm3/molecule-sec
Half-Life = 0.353 Days (12-hr day; 1.5E6 OH/cm3)
Half-Life = 4.231 Hrs
Ozone Reaction:
No Ozone Reaction Estimation
Fraction sorbed to airborne particulates (phi):
5.61E-005 (Junge-Pankow, Mackay avg)
1.87E-005 (Koa method)
Note: the sorbed fraction may be resistant to atmospheric oxidation
Soil Adsorption Coefficient (KOCWIN v2.00):
Koc : 565.4 L/kg (MCI method)
Log Koc: 2.752 (MCI method)
Koc : 727.2 L/kg (Kow method)
Log Koc: 2.862 (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 = 1.910 (BCF = 81.29 L/kg wet-wt)
Log Biotransformation Half-life (HL) = -0.4663 days (HL = 0.3418 days)
Log BCF Arnot-Gobas method (upper trophic) = 1.968 (BCF = 92.89)
Log BAF Arnot-Gobas method (upper trophic) = 1.968 (BAF = 92.89)
log Kow used: 3.40 (estimated)
Volatilization from Water:
Henry LC: 0.000158 atm-m3/mole (estimated by Group SAR Method)
Half-Life from Model River: 6.931 hours
Half-Life from Model Lake : 198.6 hours (8.274 days)
Removal In Wastewater Treatment:
Total removal: 17.10 percent
Total biodegradation: 0.16 percent
Total sludge adsorption: 10.41 percent
Total to Air: 6.53 percent
(using 10000 hr Bio P,A,S)
Level III Fugacity Model:
Mass Amount Half-Life Emissions
(percent) (hr) (kg/hr)
Air 0.615 8.46 1000
Water 14.5 900 1000
Soil 84.4 1.8e+003 1000
Sediment 0.453 8.1e+003 0
Persistence Time: 872 hr